 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:28:53
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.667  0.667  0.000-   2 2.86   2 2.86   2 2.86
   2  0.000  0.000  0.121-   1 2.86   1 2.86   3 2.86   3 2.86   1 2.86   3 2.86
   3  0.333  0.333  0.241-   4 2.86   2 2.86   2 2.86   4 2.86   4 2.86   2 2.86
   4  0.667  0.667  0.362-   3 2.86   5 2.86   5 2.86   3 2.86   3 2.86   5 2.86
   5  0.000  0.000  0.483-   4 2.86   4 2.86   4 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 :     136.7027

  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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569

  position of ions in fractional coordinates (direct lattice)
     0.666666667  0.666666667  0.000000000
     0.000000000  0.000000000  0.120683576
     0.333333333  0.333333333  0.241367153
     0.666666667  0.666666667  0.362050729
     0.000000000  0.000000000  0.482734305

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5

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

 
 
 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:   10   10    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.034996118 -0.020205018  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000  0.040410037  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000  0.051726569     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.040410037  0.040410037  0.051726569

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     52 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.100000 -0.000000  0.000000      2.000000
  0.100000  0.100000  0.000000      2.000000
  0.000000  0.100000  0.000000      2.000000
  0.200000 -0.000000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.300000 -0.000000  0.000000      2.000000
  0.300000  0.300000  0.000000      2.000000
  0.000000  0.300000  0.000000      2.000000
  0.400000 -0.000000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.500000 -0.000000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.200000  0.100000  0.000000      2.000000
  0.100000  0.200000  0.000000      2.000000
 -0.100000  0.100000  0.000000      2.000000
  0.300000  0.100000  0.000000      2.000000
  0.200000  0.300000  0.000000      2.000000
 -0.100000  0.200000  0.000000      2.000000
  0.200000 -0.100000  0.000000      2.000000
 -0.100000 -0.300000  0.000000      2.000000
 -0.300000 -0.200000  0.000000      2.000000
  0.400000  0.100000  0.000000      2.000000
  0.300000  0.400000  0.000000      2.000000
 -0.100000  0.300000  0.000000      2.000000
  0.300000 -0.100000  0.000000      2.000000
 -0.100000 -0.400000  0.000000      2.000000
 -0.400000 -0.300000  0.000000      2.000000
  0.500000  0.100000  0.000000      2.000000
  0.400000  0.500000  0.000000      2.000000
 -0.100000  0.400000  0.000000      2.000000
  0.400000 -0.100000  0.000000      2.000000
 -0.100000  0.500000  0.000000      2.000000
  0.500000 -0.400000  0.000000      2.000000
  0.400000  0.200000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.500000  0.200000  0.000000      2.000000
  0.300000  0.500000  0.000000      2.000000
 -0.200000  0.300000  0.000000      2.000000
  0.300000 -0.200000  0.000000      2.000000
 -0.200000  0.500000  0.000000      2.000000
  0.500000 -0.300000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
  0.400000 -0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 -0.400000  0.300000  0.000000      2.000000
  0.300000 -0.400000  0.000000      2.000000
 -0.300000  0.300000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034996 -0.020205  0.000000      2.000000
  0.034996  0.020205  0.000000      2.000000
  0.000000  0.040410  0.000000      2.000000
  0.069992 -0.040410  0.000000      2.000000
  0.069992  0.040410  0.000000      2.000000
  0.000000  0.080820  0.000000      2.000000
  0.104988 -0.060615  0.000000      2.000000
  0.104988  0.060615  0.000000      2.000000
  0.000000  0.121230  0.000000      2.000000
  0.139984 -0.080820  0.000000      2.000000
  0.139984  0.080820  0.000000      2.000000
  0.000000  0.161640  0.000000      2.000000
  0.174981 -0.101025  0.000000      1.000000
  0.174981  0.101025  0.000000      1.000000
  0.000000  0.202050  0.000000      1.000000
  0.069992 -0.000000  0.000000      2.000000
  0.034996  0.060615  0.000000      2.000000
 -0.034996  0.060615  0.000000      2.000000
  0.104988 -0.020205  0.000000      2.000000
  0.069992  0.080820  0.000000      2.000000
 -0.034996  0.101025  0.000000      2.000000
  0.069992 -0.080820  0.000000      2.000000
 -0.034996 -0.101025  0.000000      2.000000
 -0.104988 -0.020205  0.000000      2.000000
  0.139984 -0.040410  0.000000      2.000000
  0.104988  0.101025  0.000000      2.000000
 -0.034996  0.141435  0.000000      2.000000
  0.104988 -0.101025  0.000000      2.000000
 -0.034996 -0.141435  0.000000      2.000000
 -0.139984 -0.040410  0.000000      2.000000
  0.174981 -0.060615  0.000000      2.000000
  0.139984  0.121230  0.000000      2.000000
 -0.034996  0.181845  0.000000      2.000000
  0.139984 -0.121230  0.000000      2.000000
 -0.034996  0.222255  0.000000      2.000000
  0.174981 -0.262665  0.000000      2.000000
  0.139984  0.000000  0.000000      2.000000
  0.069992  0.121230  0.000000      2.000000
 -0.069992  0.121230  0.000000      2.000000
  0.174981 -0.020205  0.000000      2.000000
  0.104988  0.141435  0.000000      2.000000
 -0.069992  0.161640  0.000000      2.000000
  0.104988 -0.141435  0.000000      2.000000
 -0.069992  0.242460  0.000000      2.000000
  0.174981 -0.222255  0.000000      2.000000
 -0.139984  0.161640  0.000000      2.000000
  0.139984 -0.242460  0.000000      2.000000
 -0.069992  0.202050  0.000000      2.000000
 -0.139984  0.202050  0.000000      2.000000
  0.104988 -0.222255  0.000000      2.000000
 -0.104988  0.181845  0.000000      2.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    100 k-points in 1st BZ
 the following    100 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.01000000   1 t-inv F
  0.100000 -0.000000  0.000000    0.01000000   2 t-inv F
  0.100000  0.100000  0.000000    0.01000000   3 t-inv F
  0.000000  0.100000  0.000000    0.01000000   4 t-inv F
  0.200000 -0.000000  0.000000    0.01000000   5 t-inv F
  0.200000  0.200000  0.000000    0.01000000   6 t-inv F
  0.000000  0.200000  0.000000    0.01000000   7 t-inv F
  0.300000 -0.000000  0.000000    0.01000000   8 t-inv F
  0.300000  0.300000  0.000000    0.01000000   9 t-inv F
  0.000000  0.300000  0.000000    0.01000000  10 t-inv F
  0.400000 -0.000000  0.000000    0.01000000  11 t-inv F
  0.400000  0.400000  0.000000    0.01000000  12 t-inv F
  0.000000  0.400000  0.000000    0.01000000  13 t-inv F
  0.500000 -0.000000  0.000000    0.01000000  14 t-inv F
  0.500000  0.500000  0.000000    0.01000000  15 t-inv F
  0.000000  0.500000  0.000000    0.01000000  16 t-inv F
  0.200000  0.100000  0.000000    0.01000000  17 t-inv F
  0.100000  0.200000  0.000000    0.01000000  18 t-inv F
 -0.100000  0.100000  0.000000    0.01000000  19 t-inv F
  0.300000  0.100000  0.000000    0.01000000  20 t-inv F
  0.200000  0.300000  0.000000    0.01000000  21 t-inv F
 -0.100000  0.200000  0.000000    0.01000000  22 t-inv F
  0.200000 -0.100000  0.000000    0.01000000  23 t-inv F
 -0.100000 -0.300000  0.000000    0.01000000  24 t-inv F
 -0.300000 -0.200000  0.000000    0.01000000  25 t-inv F
  0.400000  0.100000  0.000000    0.01000000  26 t-inv F
  0.300000  0.400000  0.000000    0.01000000  27 t-inv F
 -0.100000  0.300000  0.000000    0.01000000  28 t-inv F
  0.300000 -0.100000  0.000000    0.01000000  29 t-inv F
 -0.100000 -0.400000  0.000000    0.01000000  30 t-inv F
 -0.400000 -0.300000  0.000000    0.01000000  31 t-inv F
  0.500000  0.100000  0.000000    0.01000000  32 t-inv F
  0.400000  0.500000  0.000000    0.01000000  33 t-inv F
 -0.100000  0.400000  0.000000    0.01000000  34 t-inv F
  0.400000 -0.100000  0.000000    0.01000000  35 t-inv F
 -0.100000  0.500000  0.000000    0.01000000  36 t-inv F
  0.500000 -0.400000  0.000000    0.01000000  37 t-inv F
  0.400000  0.200000  0.000000    0.01000000  38 t-inv F
  0.200000  0.400000  0.000000    0.01000000  39 t-inv F
 -0.200000  0.200000  0.000000    0.01000000  40 t-inv F
  0.500000  0.200000  0.000000    0.01000000  41 t-inv F
  0.300000  0.500000  0.000000    0.01000000  42 t-inv F
 -0.200000  0.300000  0.000000    0.01000000  43 t-inv F
  0.300000 -0.200000  0.000000    0.01000000  44 t-inv F
 -0.200000  0.500000  0.000000    0.01000000  45 t-inv F
  0.500000 -0.300000  0.000000    0.01000000  46 t-inv F
 -0.400000  0.200000  0.000000    0.01000000  47 t-inv F
  0.400000 -0.400000  0.000000    0.01000000  48 t-inv F
 -0.200000  0.400000  0.000000    0.01000000  49 t-inv F
 -0.400000  0.300000  0.000000    0.01000000  50 t-inv F
  0.300000 -0.400000  0.000000    0.01000000  51 t-inv F
 -0.300000  0.300000  0.000000    0.01000000  52 t-inv F
 -0.100000  0.000000  0.000000    0.01000000   2 t-inv T
 -0.100000 -0.100000  0.000000    0.01000000   3 t-inv T
  0.000000 -0.100000  0.000000    0.01000000   4 t-inv T
 -0.200000  0.000000  0.000000    0.01000000   5 t-inv T
 -0.200000 -0.200000  0.000000    0.01000000   6 t-inv T
  0.000000 -0.200000  0.000000    0.01000000   7 t-inv T
 -0.300000  0.000000  0.000000    0.01000000   8 t-inv T
 -0.300000 -0.300000  0.000000    0.01000000   9 t-inv T
  0.000000 -0.300000  0.000000    0.01000000  10 t-inv T
 -0.400000  0.000000  0.000000    0.01000000  11 t-inv T
 -0.400000 -0.400000  0.000000    0.01000000  12 t-inv T
  0.000000 -0.400000  0.000000    0.01000000  13 t-inv T
 -0.200000 -0.100000  0.000000    0.01000000  17 t-inv T
 -0.100000 -0.200000  0.000000    0.01000000  18 t-inv T
  0.100000 -0.100000  0.000000    0.01000000  19 t-inv T
 -0.300000 -0.100000  0.000000    0.01000000  20 t-inv T
 -0.200000 -0.300000  0.000000    0.01000000  21 t-inv T
  0.100000 -0.200000  0.000000    0.01000000  22 t-inv T
 -0.200000  0.100000  0.000000    0.01000000  23 t-inv T
  0.100000  0.300000  0.000000    0.01000000  24 t-inv T
  0.300000  0.200000  0.000000    0.01000000  25 t-inv T
 -0.400000 -0.100000  0.000000    0.01000000  26 t-inv T
 -0.300000 -0.400000  0.000000    0.01000000  27 t-inv T
  0.100000 -0.300000  0.000000    0.01000000  28 t-inv T
 -0.300000  0.100000  0.000000    0.01000000  29 t-inv T
  0.100000  0.400000  0.000000    0.01000000  30 t-inv T
  0.400000  0.300000  0.000000    0.01000000  31 t-inv T
 -0.500000 -0.100000  0.000000    0.01000000  32 t-inv T
 -0.400000 -0.500000  0.000000    0.01000000  33 t-inv T
  0.100000 -0.400000  0.000000    0.01000000  34 t-inv T
 -0.400000  0.100000  0.000000    0.01000000  35 t-inv T
  0.100000 -0.500000  0.000000    0.01000000  36 t-inv T
 -0.500000  0.400000  0.000000    0.01000000  37 t-inv T
 -0.400000 -0.200000  0.000000    0.01000000  38 t-inv T
 -0.200000 -0.400000  0.000000    0.01000000  39 t-inv T
  0.200000 -0.200000  0.000000    0.01000000  40 t-inv T
 -0.500000 -0.200000  0.000000    0.01000000  41 t-inv T
 -0.300000 -0.500000  0.000000    0.01000000  42 t-inv T
  0.200000 -0.300000  0.000000    0.01000000  43 t-inv T
 -0.300000  0.200000  0.000000    0.01000000  44 t-inv T
  0.200000 -0.500000  0.000000    0.01000000  45 t-inv T
 -0.500000  0.300000  0.000000    0.01000000  46 t-inv T
  0.400000 -0.200000  0.000000    0.01000000  47 t-inv T
 -0.400000  0.400000  0.000000    0.01000000  48 t-inv T
  0.200000 -0.400000  0.000000    0.01000000  49 t-inv T
  0.400000 -0.300000  0.000000    0.01000000  50 t-inv T
 -0.300000  0.400000  0.000000    0.01000000  51 t-inv T
  0.300000 -0.300000  0.000000    0.01000000  52 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     52   k-points in BZ     NKDIM =    100   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  50400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 114978
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  126
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  252
   support grid    NGXF=    80 NGYF=   80 NGZF=  504
   ions per type =               5
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.84 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.67 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 31.53*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      15.0000    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 =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      27.34       184.50
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.783754  1.481079  8.357645  0.614270
  Thomas-Fermi vector in A             =   1.887746
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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



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


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 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 :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.010
   0.03499612 -0.02020502  0.00000000       0.020
   0.03499612  0.02020502  0.00000000       0.020
   0.00000000  0.04041004  0.00000000       0.020
   0.06999224 -0.04041004  0.00000000       0.020
   0.06999224  0.04041004  0.00000000       0.020
   0.00000000  0.08082007  0.00000000       0.020
   0.10498835 -0.06061505  0.00000000       0.020
   0.10498835  0.06061505  0.00000000       0.020
   0.00000000  0.12123011  0.00000000       0.020
   0.13998447 -0.08082007  0.00000000       0.020
   0.13998447  0.08082007  0.00000000       0.020
   0.00000000  0.16164015  0.00000000       0.020
   0.17498059 -0.10102509  0.00000000       0.010
   0.17498059  0.10102509  0.00000000       0.010
   0.00000000  0.20205018  0.00000000       0.010
   0.06999224  0.00000000  0.00000000       0.020
   0.03499612  0.06061505  0.00000000       0.020
  -0.03499612  0.06061505  0.00000000       0.020
   0.10498835 -0.02020502  0.00000000       0.020
   0.06999224  0.08082007  0.00000000       0.020
  -0.03499612  0.10102509  0.00000000       0.020
   0.06999224 -0.08082007  0.00000000       0.020
  -0.03499612 -0.10102509  0.00000000       0.020
  -0.10498835 -0.02020502  0.00000000       0.020
   0.13998447 -0.04041004  0.00000000       0.020
   0.10498835  0.10102509  0.00000000       0.020
  -0.03499612  0.14143513  0.00000000       0.020
   0.10498835 -0.10102509  0.00000000       0.020
  -0.03499612 -0.14143513  0.00000000       0.020
  -0.13998447 -0.04041004  0.00000000       0.020
   0.17498059 -0.06061505  0.00000000       0.020
   0.13998447  0.12123011  0.00000000       0.020
  -0.03499612  0.18184516  0.00000000       0.020
   0.13998447 -0.12123011  0.00000000       0.020
  -0.03499612  0.22225520  0.00000000       0.020
   0.17498059 -0.26266524  0.00000000       0.020
   0.13998447  0.00000000  0.00000000       0.020
   0.06999224  0.12123011  0.00000000       0.020
  -0.06999224  0.12123011  0.00000000       0.020
   0.17498059 -0.02020502  0.00000000       0.020
   0.10498835  0.14143513  0.00000000       0.020
  -0.06999224  0.16164015  0.00000000       0.020
   0.10498835 -0.14143513  0.00000000       0.020
  -0.06999224  0.24246022  0.00000000       0.020
   0.17498059 -0.22225520  0.00000000       0.020
  -0.13998447  0.16164015  0.00000000       0.020
   0.13998447 -0.24246022  0.00000000       0.020
  -0.06999224  0.20205018  0.00000000       0.020
  -0.13998447  0.20205018  0.00000000       0.020
   0.10498835 -0.22225520  0.00000000       0.020
  -0.10498835  0.18184516  0.00000000       0.020
 
 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.010
   0.10000000 -0.00000000  0.00000000       0.020
   0.10000000  0.10000000  0.00000000       0.020
   0.00000000  0.10000000  0.00000000       0.020
   0.20000000 -0.00000000  0.00000000       0.020
   0.20000000  0.20000000  0.00000000       0.020
   0.00000000  0.20000000  0.00000000       0.020
   0.30000000 -0.00000000  0.00000000       0.020
   0.30000000  0.30000000  0.00000000       0.020
   0.00000000  0.30000000  0.00000000       0.020
   0.40000000 -0.00000000  0.00000000       0.020
   0.40000000  0.40000000  0.00000000       0.020
   0.00000000  0.40000000  0.00000000       0.020
   0.50000000 -0.00000000  0.00000000       0.010
   0.50000000  0.50000000  0.00000000       0.010
   0.00000000  0.50000000  0.00000000       0.010
   0.20000000  0.10000000  0.00000000       0.020
   0.10000000  0.20000000  0.00000000       0.020
  -0.10000000  0.10000000  0.00000000       0.020
   0.30000000  0.10000000  0.00000000       0.020
   0.20000000  0.30000000  0.00000000       0.020
  -0.10000000  0.20000000  0.00000000       0.020
   0.20000000 -0.10000000  0.00000000       0.020
  -0.10000000 -0.30000000  0.00000000       0.020
  -0.30000000 -0.20000000  0.00000000       0.020
   0.40000000  0.10000000  0.00000000       0.020
   0.30000000  0.40000000  0.00000000       0.020
  -0.10000000  0.30000000  0.00000000       0.020
   0.30000000 -0.10000000  0.00000000       0.020
  -0.10000000 -0.40000000  0.00000000       0.020
  -0.40000000 -0.30000000  0.00000000       0.020
   0.50000000  0.10000000  0.00000000       0.020
   0.40000000  0.50000000  0.00000000       0.020
  -0.10000000  0.40000000  0.00000000       0.020
   0.40000000 -0.10000000  0.00000000       0.020
  -0.10000000  0.50000000  0.00000000       0.020
   0.50000000 -0.40000000  0.00000000       0.020
   0.40000000  0.20000000  0.00000000       0.020
   0.20000000  0.40000000  0.00000000       0.020
  -0.20000000  0.20000000  0.00000000       0.020
   0.50000000  0.20000000  0.00000000       0.020
   0.30000000  0.50000000  0.00000000       0.020
  -0.20000000  0.30000000  0.00000000       0.020
   0.30000000 -0.20000000  0.00000000       0.020
  -0.20000000  0.50000000  0.00000000       0.020
   0.50000000 -0.30000000  0.00000000       0.020
  -0.40000000  0.20000000  0.00000000       0.020
   0.40000000 -0.40000000  0.00000000       0.020
  -0.20000000  0.40000000  0.00000000       0.020
  -0.40000000  0.30000000  0.00000000       0.020
   0.30000000 -0.40000000  0.00000000       0.020
  -0.30000000  0.30000000  0.00000000       0.020
 
 position of ions in fractional coordinates (direct lattice) 
   0.66666667  0.66666667  0.00000000
   0.00000000  0.00000000  0.12068358
   0.33333333  0.33333333  0.24136715
   0.66666667  0.66666667  0.36205073
   0.00000000  0.00000000  0.48273431
 
 position of ions in cartesian coordinates  (Angst):
   2.85745977  1.64975517  0.00000000
   0.00000000  0.00000000  2.33310613
   1.42872988  0.82487758  4.66621226
   2.85745977  1.64975517  6.99931839
   0.00000000  0.00000000  9.33242453
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2523
 k-point   2 :   0.1000-0.0000 0.0000  plane waves:    2500
 k-point   3 :   0.1000 0.1000 0.0000  plane waves:    2500
 k-point   4 :   0.0000 0.1000 0.0000  plane waves:    2500
 k-point   5 :   0.2000-0.0000 0.0000  plane waves:    2498
 k-point   6 :   0.2000 0.2000 0.0000  plane waves:    2498
 k-point   7 :   0.0000 0.2000 0.0000  plane waves:    2498
 k-point   8 :   0.3000-0.0000 0.0000  plane waves:    2500
 k-point   9 :   0.3000 0.3000 0.0000  plane waves:    2500
 k-point  10 :   0.0000 0.3000 0.0000  plane waves:    2500
 k-point  11 :   0.4000-0.0000 0.0000  plane waves:    2488
 k-point  12 :   0.4000 0.4000 0.0000  plane waves:    2488
 k-point  13 :   0.0000 0.4000 0.0000  plane waves:    2488
 k-point  14 :   0.5000-0.0000 0.0000  plane waves:    2472
 k-point  15 :   0.5000 0.5000 0.0000  plane waves:    2472
 k-point  16 :   0.0000 0.5000 0.0000  plane waves:    2472
 k-point  17 :   0.2000 0.1000 0.0000  plane waves:    2499
 k-point  18 :   0.1000 0.2000 0.0000  plane waves:    2499
 k-point  19 :  -0.1000 0.1000 0.0000  plane waves:    2499
 k-point  20 :   0.3000 0.1000 0.0000  plane waves:    2494
 k-point  21 :   0.2000 0.3000 0.0000  plane waves:    2494
 k-point  22 :  -0.1000 0.2000 0.0000  plane waves:    2494
 k-point  23 :   0.2000-0.1000 0.0000  plane waves:    2494
 k-point  24 :  -0.1000-0.3000 0.0000  plane waves:    2494
 k-point  25 :  -0.3000-0.2000 0.0000  plane waves:    2494
 k-point  26 :   0.4000 0.1000 0.0000  plane waves:    2488
 k-point  27 :   0.3000 0.4000 0.0000  plane waves:    2488
 k-point  28 :  -0.1000 0.3000 0.0000  plane waves:    2488
 k-point  29 :   0.3000-0.1000 0.0000  plane waves:    2488
 k-point  30 :  -0.1000-0.4000 0.0000  plane waves:    2488
 k-point  31 :  -0.4000-0.3000 0.0000  plane waves:    2488
 k-point  32 :   0.5000 0.1000 0.0000  plane waves:    2478
 k-point  33 :   0.4000 0.5000 0.0000  plane waves:    2478
 k-point  34 :  -0.1000 0.4000 0.0000  plane waves:    2478
 k-point  35 :   0.4000-0.1000 0.0000  plane waves:    2478
 k-point  36 :  -0.1000 0.5000 0.0000  plane waves:    2478
 k-point  37 :   0.5000-0.4000 0.0000  plane waves:    2478
 k-point  38 :   0.4000 0.2000 0.0000  plane waves:    2499
 k-point  39 :   0.2000 0.4000 0.0000  plane waves:    2499
 k-point  40 :  -0.2000 0.2000 0.0000  plane waves:    2499
 k-point  41 :   0.5000 0.2000 0.0000  plane waves:    2475
 k-point  42 :   0.3000 0.5000 0.0000  plane waves:    2475
 k-point  43 :  -0.2000 0.3000 0.0000  plane waves:    2475
 k-point  44 :   0.3000-0.2000 0.0000  plane waves:    2475
 k-point  45 :  -0.2000 0.5000 0.0000  plane waves:    2475
 k-point  46 :   0.5000-0.3000 0.0000  plane waves:    2475
 k-point  47 :  -0.4000 0.2000 0.0000  plane waves:    2458
 k-point  48 :   0.4000-0.4000 0.0000  plane waves:    2458
 k-point  49 :  -0.2000 0.4000 0.0000  plane waves:    2458
 k-point  50 :  -0.4000 0.3000 0.0000  plane waves:    2453
 k-point  51 :   0.3000-0.4000 0.0000  plane waves:    2453
 k-point  52 :  -0.3000 0.3000 0.0000  plane waves:    2453

 maximum and minimum number of plane-waves per node :       645      597

 maximum number of plane-waves:      2523
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   31
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -31


 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 = 96

 
 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   :        447.12 KBytes
  max/ min on nodes  :        131.34         92.67

 Maximum index for augmentation-charges in exchange          388
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    53599. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2235. kBytes
   fftplans  :       4460. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:        271. kBytes
   wavefun   :      13416. kBytes
 
     INWAV:  cpu time      0.4030: real time      0.4056
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 63
  (NGX  = 40   NGY  = 40   NGZ  =252)
  gives a total of   5103 points

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


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


 Maximum index for augmentation-charges         7066 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.344
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 9

    FEWALD:  cpu time      0.0020: real time      0.0021


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      1.2684: real time      1.2772
    SETDIJ:  cpu time      1.2503: real time      1.2557
    TRIAL :  cpu time    295.9440: real time    298.5183
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1748: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time    298.6477: real time    301.2698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1290499E+02  (-0.1534378E+00)
 number of electron      15.0000000 magnetization      -0.0000294
 augmentation part       -0.2112251 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.79567427
  -exchange      EXHF   =        33.26456042
  -V(xc)+E(xc)   XCENC  =       -83.63785239
  PAW double counting   =       428.35966788     -327.42550962
  entropy T*S    EENTRO =        -0.00418605
  eigenvalues    EBANDS =       -33.86520023
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.90498887 eV

  energy without entropy =      -12.90080282  energy(sigma->0) =      -12.90359352
  exchange ACFDT corr.  =        -0.00600861  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7289
    SETDIJ:  cpu time      1.2333: real time      1.2384
    TRIAL :  cpu time    292.8496: real time    295.3126
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1753: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time    294.9845: real time    297.4597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1418467E+00  (-0.1917427E+00)
 number of electron      15.0000000 magnetization      -0.0000328
 augmentation part       -0.1833640 magnetization       0.0000109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.27104907
  -exchange      EXHF   =        33.26731597
  -V(xc)+E(xc)   XCENC  =       -83.61244766
  PAW double counting   =       632.88127344     -531.92829820
  entropy T*S    EENTRO =        -0.00471639
  eigenvalues    EBANDS =       -34.57827314
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.04683556 eV

  energy without entropy =      -13.04211917  energy(sigma->0) =      -13.04526343
  exchange ACFDT corr.  =        -0.00616937  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7296
    SETDIJ:  cpu time      1.2454: real time      1.2505
    TRIAL :  cpu time    293.5054: real time    295.9653
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1758: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time    295.6534: real time    298.1253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1723717E+00  (-0.1732508E+00)
 number of electron      15.0000000 magnetization      -0.0000381
 augmentation part       -0.1545675 magnetization       0.0000196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.99321170
  -exchange      EXHF   =        33.27499787
  -V(xc)+E(xc)   XCENC  =       -83.57813840
  PAW double counting   =      1238.11762558    -1137.14121741
  entropy T*S    EENTRO =        -0.00525734
  eigenvalues    EBANDS =       -35.09337599
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.21920729 eV

  energy without entropy =      -13.21394995  energy(sigma->0) =      -13.21745485
  exchange ACFDT corr.  =        -0.00648750  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7295
    SETDIJ:  cpu time      1.2372: real time      1.2424
    TRIAL :  cpu time    292.7568: real time    295.2091
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1754: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time    294.8962: real time    297.3605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1550828E+00  (-0.1442776E+00)
 number of electron      15.0000000 magnetization      -0.0000443
 augmentation part       -0.1282840 magnetization       0.0000264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.00489313
  -exchange      EXHF   =        33.28599038
  -V(xc)+E(xc)   XCENC  =       -83.54715636
  PAW double counting   =      2646.21010395    -2545.21479755
  entropy T*S    EENTRO =        -0.00573480
  eigenvalues    EBANDS =       -35.29710917
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.37429007 eV

  energy without entropy =      -13.36855526  energy(sigma->0) =      -13.37237847
  exchange ACFDT corr.  =        -0.00679868  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7297
    SETDIJ:  cpu time      1.2318: real time      1.2368
    TRIAL :  cpu time    279.7582: real time    282.1066
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1746: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time    281.8915: real time    284.2520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305828E+00  (-0.1200358E+00)
 number of electron      15.0000000 magnetization      -0.0000493
 augmentation part       -0.1054663 magnetization       0.0000318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.09311933
  -exchange      EXHF   =        33.29640506
  -V(xc)+E(xc)   XCENC  =       -83.52666566
  PAW double counting   =      5332.16402707    -5231.15909580
  entropy T*S    EENTRO =        -0.00613764
  eigenvalues    EBANDS =       -35.37951857
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.50487289 eV

  energy without entropy =      -13.49873525  energy(sigma->0) =      -13.50282701
  exchange ACFDT corr.  =        -0.00709290  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7252: real time      0.7306
    SETDIJ:  cpu time      1.2437: real time      1.2488
    TRIAL :  cpu time    279.9586: real time    282.3171
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1746: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time    282.1050: real time    284.4756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1093143E+00  (-0.9814935E-01)
 number of electron      15.0000000 magnetization      -0.0000509
 augmentation part       -0.0857084 magnetization       0.0000361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.19684804
  -exchange      EXHF   =        33.30296864
  -V(xc)+E(xc)   XCENC  =       -83.51810751
  PAW double counting   =      9699.13293823    -9598.12805469
  entropy T*S    EENTRO =        -0.00647045
  eigenvalues    EBANDS =       -35.39977536
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.61418722 eV

  energy without entropy =      -13.60771677  energy(sigma->0) =      -13.61203040
  exchange ACFDT corr.  =        -0.00734601  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7255: real time      0.7311
    SETDIJ:  cpu time      1.2442: real time      1.2494
    TRIAL :  cpu time    281.1148: real time    283.4878
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1745: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time    283.2627: real time    285.6480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8878063E-01  (-0.7616715E-01)
 number of electron      15.0000000 magnetization      -0.0000484
 augmentation part       -0.0682192 magnetization       0.0000387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.30436873
  -exchange      EXHF   =        33.30455205
  -V(xc)+E(xc)   XCENC  =       -83.51859697
  PAW double counting   =     16029.76277974   -15928.76493209
  entropy T*S    EENTRO =        -0.00672654
  eigenvalues    EBANDS =       -35.37476055
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.70296785 eV

  energy without entropy =      -13.69624131  energy(sigma->0) =      -13.70072567
  exchange ACFDT corr.  =        -0.00756480  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7249: real time      0.7305
    SETDIJ:  cpu time      1.2364: real time      1.2415
    TRIAL :  cpu time    283.1584: real time    285.5501
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1749: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time    285.2984: real time    287.7022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6795893E-01  (-0.5551453E-01)
 number of electron      15.0000000 magnetization      -0.0000425
 augmentation part       -0.0524623 magnetization       0.0000390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.35696862
  -exchange      EXHF   =        33.30227561
  -V(xc)+E(xc)   XCENC  =       -83.52339019
  PAW double counting   =     24505.80788051   -24404.82012052
  entropy T*S    EENTRO =        -0.00690318
  eigenvalues    EBANDS =       -35.37270618
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.77092678 eV

  energy without entropy =      -13.76402360  energy(sigma->0) =      -13.76862572
  exchange ACFDT corr.  =        -0.00773746  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7293
    SETDIJ:  cpu time      1.2300: real time      1.2351
    TRIAL :  cpu time    280.4062: real time    282.7889
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1752: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time    282.5382: real time    284.9331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4881050E-01  (-0.3797466E-01)
 number of electron      15.0000000 magnetization      -0.0000344
 augmentation part       -0.0384600 magnetization       0.0000364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.34704391
  -exchange      EXHF   =        33.29858160
  -V(xc)+E(xc)   XCENC  =       -83.52820829
  PAW double counting   =     35157.11374680   -35056.13548892
  entropy T*S    EENTRO =        -0.00701471
  eigenvalues    EBANDS =       -35.41325053
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81973728 eV

  energy without entropy =      -13.81272257  energy(sigma->0) =      -13.81739904
  exchange ACFDT corr.  =        -0.00785610  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7294
    SETDIJ:  cpu time      1.2317: real time      1.2368
    TRIAL :  cpu time    280.3935: real time    282.7799
    CORREC:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.1752: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time    282.5272: real time    284.9259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3284333E-01  (-0.2397743E-01)
 number of electron      15.0000000 magnetization      -0.0000254
 augmentation part       -0.0266669 magnetization       0.0000337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.33865589
  -exchange      EXHF   =        33.29565415
  -V(xc)+E(xc)   XCENC  =       -83.53086168
  PAW double counting   =     47624.79088837   -47523.81979563
  entropy T*S    EENTRO =        -0.00708309
  eigenvalues    EBANDS =       -35.44162438
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.85258061 eV

  energy without entropy =      -13.84549752  energy(sigma->0) =      -13.85021958
  exchange ACFDT corr.  =        -0.00793228  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7296
    SETDIJ:  cpu time      1.2313: real time      1.2364
    TRIAL :  cpu time    280.0239: real time    282.3909
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1748: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time    282.1562: real time    284.5362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2029653E-01  (-0.1366955E-01)
 number of electron      15.0000000 magnetization      -0.0000174
 augmentation part       -0.0174616 magnetization       0.0000314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36276542
  -exchange      EXHF   =        33.29419914
  -V(xc)+E(xc)   XCENC  =       -83.53151485
  PAW double counting   =     60920.44762745   -60819.48135136
  entropy T*S    EENTRO =        -0.00712231
  eigenvalues    EBANDS =       -35.43081817
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87287714 eV

  energy without entropy =      -13.86575483  energy(sigma->0) =      -13.87050304
  exchange ACFDT corr.  =        -0.00797841  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7292
    SETDIJ:  cpu time      1.2434: real time      1.2487
    TRIAL :  cpu time    280.2450: real time    282.6131
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1751: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    282.3903: real time    284.7706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1126893E-01  (-0.6947163E-02)
 number of electron      15.0000000 magnetization      -0.0000112
 augmentation part       -0.0108325 magnetization       0.0000294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39031278
  -exchange      EXHF   =        33.29365414
  -V(xc)+E(xc)   XCENC  =       -83.53153116
  PAW double counting   =     73653.44313361   -73552.48040883
  entropy T*S    EENTRO =        -0.00714109
  eigenvalues    EBANDS =       -35.41038789
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88414607 eV

  energy without entropy =      -13.87700498  energy(sigma->0) =      -13.88176571
  exchange ACFDT corr.  =        -0.00801083  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7290
    SETDIJ:  cpu time      1.2305: real time      1.2356
    TRIAL :  cpu time    278.4589: real time    280.7889
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1749: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time    280.5912: real time    282.9333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5545406E-02  (-0.3111713E-02)
 number of electron      15.0000000 magnetization      -0.0000070
 augmentation part       -0.0064127 magnetization       0.0000273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39984636
  -exchange      EXHF   =        33.29329010
  -V(xc)+E(xc)   XCENC  =       -83.53196035
  PAW double counting   =     84569.12470577   -84468.16507981
  entropy T*S    EENTRO =        -0.00714613
  eigenvalues    EBANDS =       -35.40248890
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88969148 eV

  energy without entropy =      -13.88254534  energy(sigma->0) =      -13.88730943
  exchange ACFDT corr.  =        -0.00802911  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7246: real time      0.7301
    SETDIJ:  cpu time      1.2337: real time      1.2388
    TRIAL :  cpu time    280.3062: real time    282.6508
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1740: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time    282.4418: real time    284.7983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2379334E-02  (-0.1206559E-02)
 number of electron      15.0000000 magnetization      -0.0000046
 augmentation part       -0.0036778 magnetization       0.0000246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39956759
  -exchange      EXHF   =        33.29284928
  -V(xc)+E(xc)   XCENC  =       -83.53293088
  PAW double counting   =     92958.13086425   -92857.17417647
  entropy T*S    EENTRO =        -0.00714271
  eigenvalues    EBANDS =       -35.40079241
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89207081 eV

  energy without entropy =      -13.88492810  energy(sigma->0) =      -13.88968991
  exchange ACFDT corr.  =        -0.00803808  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7299
    SETDIJ:  cpu time      1.2320: real time      1.2371
    TRIAL :  cpu time    280.5542: real time    282.8889
    CORREC:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1739: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time    282.6883: real time    285.0350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8722283E-03  (-0.4165658E-03)
 number of electron      15.0000000 magnetization      -0.0000032
 augmentation part       -0.0021340 magnetization       0.0000230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.40003245
  -exchange      EXHF   =        33.29245228
  -V(xc)+E(xc)   XCENC  =       -83.53398563
  PAW double counting   =     98726.08515206   -98625.13077645
  entropy T*S    EENTRO =        -0.00713411
  eigenvalues    EBANDS =       -35.39743929
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89294304 eV

  energy without entropy =      -13.88580893  energy(sigma->0) =      -13.89056500
  exchange ACFDT corr.  =        -0.00804070  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7297
    SETDIJ:  cpu time      1.2320: real time      1.2371
    TRIAL :  cpu time    281.0142: real time    283.3523
    CORREC:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1752: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time    283.1496: real time    285.4997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2860895E-03  (-0.1579317E-03)
 number of electron      15.0000000 magnetization      -0.0000023
 augmentation part       -0.0013773 magnetization       0.0000217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.40106335
  -exchange      EXHF   =        33.29225404
  -V(xc)+E(xc)   XCENC  =       -83.53473170
  PAW double counting   =    102211.48615823  -102110.53331306
  entropy T*S    EENTRO =        -0.00712249
  eigenvalues    EBANDS =       -35.39422834
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89322913 eV

  energy without entropy =      -13.88610663  energy(sigma->0) =      -13.89085496
  exchange ACFDT corr.  =        -0.00803962  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2475: real time      1.2527
    TRIAL :  cpu time    280.6993: real time    283.0344
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1741: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time    282.8481: real time    285.1953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1127043E-03  (-0.9129620E-04)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0011035 magnetization       0.0000196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.40074875
  -exchange      EXHF   =        33.29225525
  -V(xc)+E(xc)   XCENC  =       -83.53511742
  PAW double counting   =    103999.29152140  -103898.33937904
  entropy T*S    EENTRO =        -0.00710943
  eigenvalues    EBANDS =       -35.39357995
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89334183 eV

  energy without entropy =      -13.88623240  energy(sigma->0) =      -13.89097202
  exchange ACFDT corr.  =        -0.00803641  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2447: real time      1.2498
    TRIAL :  cpu time    280.0803: real time    282.4173
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1737: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time    282.2266: real time    284.5756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7519471E-04  (-0.7256814E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010981 magnetization       0.0000167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39998951
  -exchange      EXHF   =        33.29237496
  -V(xc)+E(xc)   XCENC  =       -83.53528372
  PAW double counting   =    104692.36290560  -104591.41108223
  entropy T*S    EENTRO =        -0.00709594
  eigenvalues    EBANDS =       -35.39406185
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89341703 eV

  energy without entropy =      -13.88632109  energy(sigma->0) =      -13.89105171
  exchange ACFDT corr.  =        -0.00803209  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2474: real time      1.2526
    TRIAL :  cpu time    281.0867: real time    283.4202
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1749: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time    283.2363: real time    285.5819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6541087E-04  (-0.6014091E-04)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0012216 magnetization       0.0000133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39983443
  -exchange      EXHF   =        33.29253706
  -V(xc)+E(xc)   XCENC  =       -83.53536209
  PAW double counting   =    104770.40109942  -104669.44937456
  entropy T*S    EENTRO =        -0.00708253
  eigenvalues    EBANDS =       -35.39428106
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89348244 eV

  energy without entropy =      -13.88639991  energy(sigma->0) =      -13.89112159
  exchange ACFDT corr.  =        -0.00802730  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2486: real time      1.2536
    TRIAL :  cpu time    279.8931: real time    282.2042
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1749: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time    282.0442: real time    284.3673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5596811E-04  (-0.4752632E-04)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0013913 magnetization       0.0000100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39992754
  -exchange      EXHF   =        33.29269822
  -V(xc)+E(xc)   XCENC  =       -83.53541728
  PAW double counting   =    104552.83197819  -104451.88025219
  entropy T*S    EENTRO =        -0.00706955
  eigenvalues    EBANDS =       -35.39436443
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89353841 eV

  energy without entropy =      -13.88646886  energy(sigma->0) =      -13.89118189
  exchange ACFDT corr.  =        -0.00802250  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7298
    SETDIJ:  cpu time      1.2472: real time      1.2523
    TRIAL :  cpu time    279.0561: real time    281.3627
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1746: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time    281.2058: real time    283.5244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4478289E-04  (-0.3574933E-04)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0015604 magnetization       0.0000073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39973218
  -exchange      EXHF   =        33.29284243
  -V(xc)+E(xc)   XCENC  =       -83.53546613
  PAW double counting   =    104226.92472326  -104125.97297837
  entropy T*S    EENTRO =        -0.00705729
  eigenvalues    EBANDS =       -35.39473180
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89358319 eV

  energy without entropy =      -13.88652590  energy(sigma->0) =      -13.89123076
  exchange ACFDT corr.  =        -0.00801748  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7292
    SETDIJ:  cpu time      1.2491: real time      1.2543
    TRIAL :  cpu time    279.8180: real time    282.1299
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1774: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time    281.9722: real time    284.2962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3401867E-04  (-0.2630065E-04)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0017076 magnetization       0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39940460
  -exchange      EXHF   =        33.29296793
  -V(xc)+E(xc)   XCENC  =       -83.53550607
  PAW double counting   =    103896.49473397  -103795.54298643
  entropy T*S    EENTRO =        -0.00704598
  eigenvalues    EBANDS =       -35.39519387
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89361721 eV

  energy without entropy =      -13.88657123  energy(sigma->0) =      -13.89126855
  exchange ACFDT corr.  =        -0.00801272  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2462: real time      1.2533
    TRIAL :  cpu time    279.6224: real time    281.9445
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1768: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time    281.7726: real time    284.1086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2527666E-04  (-0.1926542E-04)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0018243 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39921137
  -exchange      EXHF   =        33.29307854
  -V(xc)+E(xc)   XCENC  =       -83.53553542
  PAW double counting   =    103609.96543023  -103509.01362035
  entropy T*S    EENTRO =        -0.00703570
  eigenvalues    EBANDS =       -35.39556730
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89364248 eV

  energy without entropy =      -13.88660678  energy(sigma->0) =      -13.89129725
  exchange ACFDT corr.  =        -0.00800828  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7299
    SETDIJ:  cpu time      1.2476: real time      1.2526
    TRIAL :  cpu time    279.9272: real time    282.2380
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1774: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time    282.0806: real time    284.4038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1874262E-04  (-0.1446758E-04)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0019123 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39918960
  -exchange      EXHF   =        33.29317789
  -V(xc)+E(xc)   XCENC  =       -83.53555712
  PAW double counting   =    103387.52223279  -103286.57045865
  entropy T*S    EENTRO =        -0.00702648
  eigenvalues    EBANDS =       -35.39565999
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89366123 eV

  energy without entropy =      -13.88663475  energy(sigma->0) =      -13.89131907
  exchange ACFDT corr.  =        -0.00800428  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7296
    SETDIJ:  cpu time      1.2465: real time      1.2516
    TRIAL :  cpu time    279.5788: real time    281.8803
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1774: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time    281.7306: real time    284.0441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1418884E-04  (-0.1116950E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0019762 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39924830
  -exchange      EXHF   =        33.29326693
  -V(xc)+E(xc)   XCENC  =       -83.53557707
  PAW double counting   =    103226.47167842  -103125.51991217
  entropy T*S    EENTRO =        -0.00701827
  eigenvalues    EBANDS =       -35.39568590
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89367542 eV

  energy without entropy =      -13.88665715  energy(sigma->0) =      -13.89133599
  exchange ACFDT corr.  =        -0.00800074  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2450: real time      1.2502
    TRIAL :  cpu time    280.7075: real time    283.0211
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1773: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time    282.8571: real time    285.1828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1100551E-04  (-0.8832097E-05)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0020212 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39933734
  -exchange      EXHF   =        33.29334511
  -V(xc)+E(xc)   XCENC  =       -83.53559838
  PAW double counting   =    103116.66786240  -103015.71612900
  entropy T*S    EENTRO =        -0.00701103
  eigenvalues    EBANDS =       -35.39564011
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89368642 eV

  energy without entropy =      -13.88667540  energy(sigma->0) =      -13.89134941
  exchange ACFDT corr.  =        -0.00799765  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7251: real time      0.7304
    SETDIJ:  cpu time      1.2463: real time      1.2514
    TRIAL :  cpu time    279.8125: real time    282.1375
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    277.8520: real time    280.1117
    CHARGE:  cpu time      0.1762: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time    559.8159: real time    564.4124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8697360E-05  (-0.7071178E-05)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0020519 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39945452
  -exchange      EXHF   =        33.29347136
  -V(xc)+E(xc)   XCENC  =       -83.53562117
  PAW double counting   =    103045.41733914  -102944.46561878
  entropy T*S    EENTRO =        -0.00700467
  eigenvalues    EBANDS =       -35.39557063
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89369512 eV

  energy without entropy =      -13.88669045  energy(sigma->0) =      -13.89136023
  exchange ACFDT corr.  =        -0.00799498  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.3150


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7642       2 -69.8045       3 -69.8955       4 -69.8049       5 -69.7646
 
 
 
 E-fermi :   3.2302     XC(G=0):  -5.1128     alpha+bet : -8.9779

 Fermi energy:         3.2302052578

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9355      1.00000
      2     -10.0317      1.00000
      3      -8.6266      1.00000
      4      -6.7187      1.00000
      5      -4.3054      1.00000
      6      -1.5575      1.00000
      7       1.6510      1.00000
      8       4.6767     -0.00000
      9       5.4129     -0.00000
     10       7.9347     -0.00000
     11       8.0128     -0.00000
     12      12.0257      0.00000
     13      12.0810      0.00000
     14      16.3679      0.00000
     15      16.4648      0.00000
     16      16.4826      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6350      1.00000
      2      -9.7310      1.00000
      3      -8.3245      1.00000
      4      -6.4141      1.00000
      5      -3.9937      1.00000
      6      -1.2531      1.00000
      7       1.9598      1.00000
      8       4.9396     -0.00000
      9       5.6640     -0.00000
     10       8.1759     -0.00000
     11       8.2494     -0.00000
     12      12.1454      0.00000
     13      12.2788      0.00000
     14      12.3936      0.00000
     15      13.1881      0.00000
     16      14.2529      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6350      1.00000
      2      -9.7310      1.00000
      3      -8.3245      1.00000
      4      -6.4141      1.00000
      5      -3.9937      1.00000
      6      -1.2531      1.00000
      7       1.9598      1.00000
      8       4.9396     -0.00000
      9       5.6640     -0.00000
     10       8.1758     -0.00000
     11       8.2497     -0.00000
     12      12.1772      0.00000
     13      12.2492      0.00000
     14      12.3965      0.00000
     15      13.2113      0.00000
     16      13.9823      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6350      1.00000
      2      -9.7310      1.00000
      3      -8.3245      1.00000
      4      -6.4141      1.00000
      5      -3.9937      1.00000
      6      -1.2531      1.00000
      7       1.9598      1.00000
      8       4.9396     -0.00000
      9       5.6640     -0.00000
     10       8.1757     -0.00000
     11       8.2496     -0.00000
     12      12.1697      0.00000
     13      12.2456      0.00000
     14      12.3983      0.00000
     15      13.1959      0.00000
     16      14.0559      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7333      1.00000
      2      -8.8285      1.00000
      3      -7.4182      1.00000
      4      -5.5004      1.00000
      5      -3.0617      1.00000
      6      -0.3437      1.00000
      7       2.8511      1.01101
      8       5.6747     -0.00000
      9       6.4019     -0.00000
     10       7.9800     -0.00000
     11       8.7132     -0.00000
     12       9.2896      0.00000
     13       9.4256      0.00000
     14       9.5898      0.00000
     15      11.6682      0.00000
     16      12.8963      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7333      1.00000
      2      -8.8285      1.00000
      3      -7.4182      1.00000
      4      -5.5004      1.00000
      5      -3.0617      1.00000
      6      -0.3437      1.00000
      7       2.8511      1.01101
      8       5.6751     -0.00000
      9       6.4019     -0.00000
     10       7.9800     -0.00000
     11       8.7131     -0.00000
     12       9.2543      0.00000
     13       9.4180      0.00000
     14       9.6517      0.00000
     15      11.7769      0.00000
     16      12.5327      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7333      1.00000
      2      -8.8285      1.00000
      3      -7.4182      1.00000
      4      -5.5004      1.00000
      5      -3.0617      1.00000
      6      -0.3437      1.00000
      7       2.8511      1.01101
      8       5.6747     -0.00000
      9       6.4018     -0.00000
     10       7.9798     -0.00000
     11       8.7133     -0.00000
     12       9.3199      0.00000
     13       9.3882      0.00000
     14       9.6251      0.00000
     15      11.8429      0.00000
     16      12.6785      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2283      1.00000
      2      -7.3224      1.00000
      3      -5.9063      1.00000
      4      -3.9805      1.00000
      5      -1.5294      1.00000
      6       1.1221      1.00000
      7       3.5365     -0.02627
      8       4.4068     -0.00000
      9       4.9931     -0.00000
     10       6.0461     -0.00000
     11       7.1336     -0.00000
     12       7.7201     -0.00000
     13       7.8154      0.00000
     14       9.8476      0.00000
     15      10.2094      0.00000
     16      10.2521      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2283      1.00000
      2      -7.3224      1.00000
      3      -5.9063      1.00000
      4      -3.9805      1.00000
      5      -1.5294      1.00000
      6       1.1221      1.00000
      7       3.5365     -0.02626
      8       4.4068     -0.00000
      9       4.9931     -0.00000
     10       6.0461     -0.00000
     11       7.1344     -0.00000
     12       7.7368     -0.00000
     13       7.8161      0.00000
     14       9.8659      0.00000
     15      10.0752      0.00000
     16      10.3721      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2283      1.00000
      2      -7.3224      1.00000
      3      -5.9063      1.00000
      4      -3.9805      1.00000
      5      -1.5294      1.00000
      6       1.1220      1.00000
      7       3.5365     -0.02627
      8       4.4068     -0.00000
      9       4.9931     -0.00000
     10       6.0461     -0.00000
     11       7.1354     -0.00000
     12       7.7488     -0.00000
     13       7.8154      0.00000
     14       9.9306      0.00000
     15      10.1180      0.00000
     16      10.2348      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1144      1.00000
      2      -5.2088      1.00000
      3      -3.7912      1.00000
      4      -1.8852      1.00000
      5      -0.1609      1.00000
      6       0.3280      1.00000
      7       1.1793      1.00000
      8       2.4304      1.00000
      9       3.3995     -0.00003
     10       4.2194     -0.00000
     11       6.2665     -0.00000
     12       6.6009     -0.00000
     13       9.0326      0.00000
     14       9.1153      0.00000
     15       9.1848      0.00000
     16      10.7369      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1144      1.00000
      2      -5.2088      1.00000
      3      -3.7912      1.00000
      4      -1.8852      1.00000
      5      -0.1609      1.00000
      6       0.3280      1.00000
      7       1.1793      1.00000
      8       2.4303      1.00000
      9       3.3994      0.00009
     10       4.2194     -0.00000
     11       6.2657     -0.00000
     12       6.6006     -0.00000
     13       8.7610      0.00000
     14       9.1909      0.00000
     15       9.2420      0.00000
     16      11.1717      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1144      1.00000
      2      -5.2088      1.00000
      3      -3.7912      1.00000
      4      -1.8852      1.00000
      5      -0.1609      1.00000
      6       0.3280      1.00000
      7       1.1793      1.00000
      8       2.4303      1.00000
      9       3.3995      0.00004
     10       4.2194     -0.00000
     11       6.2660     -0.00000
     12       6.6008     -0.00000
     13       8.9939      0.00000
     14       9.0360      0.00000
     15       9.2050      0.00000
     16      10.6726      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4065      1.00000
      2      -3.3713      1.00000
      3      -2.5099      1.00000
      4      -2.4881      1.00000
      5      -1.3342      1.00000
      6      -0.9193      1.00000
      7       0.6641      1.00000
      8       1.3788      1.00000
      9       3.4185     -0.01820
     10       3.5231     -0.02916
     11       5.7101     -0.00000
     12       6.0410     -0.00000
     13       8.6535      0.00000
     14       8.7103      0.00000
     15      10.7075      0.00000
     16      11.4370      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4064      1.00000
      2      -3.3713      1.00000
      3      -2.5099      1.00000
      4      -2.4881      1.00000
      5      -1.3341      1.00000
      6      -0.9193      1.00000
      7       0.6641      1.00000
      8       1.3788      1.00000
      9       3.4185     -0.01821
     10       3.5231     -0.02917
     11       5.7100     -0.00000
     12       6.0410     -0.00000
     13       8.5784      0.00000
     14       8.8119      0.00000
     15      10.7016      0.00000
     16      11.0201      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4065      1.00000
      2      -3.3713      1.00000
      3      -2.5099      1.00000
      4      -2.4881      1.00000
      5      -1.3342      1.00000
      6      -0.9193      1.00000
      7       0.6642      1.00000
      8       1.3788      1.00000
      9       3.4185     -0.01814
     10       3.5232     -0.02914
     11       5.7100     -0.00000
     12       6.0410     -0.00000
     13       8.4871      0.00000
     14       8.9117      0.00000
     15      10.8701      0.00000
     16      11.2825      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0339      1.00000
      2      -9.1294      1.00000
      3      -7.7204      1.00000
      4      -5.8049      1.00000
      5      -3.3718      1.00000
      6      -0.6459      1.00000
      7       2.5618      1.00001
      8       5.4488     -0.00000
      9       6.1614     -0.00000
     10       8.6203     -0.00000
     11       8.6548     -0.00000
     12      10.4569      0.00000
     13      10.6109      0.00000
     14      11.0303      0.00000
     15      11.1195      0.00000
     16      12.0339      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0339      1.00000
      2      -9.1294      1.00000
      3      -7.7204      1.00000
      4      -5.8049      1.00000
      5      -3.3718      1.00000
      6      -0.6459      1.00000
      7       2.5618      1.00001
      8       5.4489     -0.00000
      9       6.1614     -0.00000
     10       8.6215     -0.00000
     11       8.6536     -0.00000
     12      10.4825      0.00000
     13      10.5818      0.00000
     14      10.9958      0.00000
     15      11.3766      0.00000
     16      12.3883      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0339      1.00000
      2      -9.1294      1.00000
      3      -7.7204      1.00000
      4      -5.8049      1.00000
      5      -3.3718      1.00000
      6      -0.6459      1.00000
      7       2.5618      1.00001
      8       5.4488     -0.00000
      9       6.1614     -0.00000
     10       8.6214     -0.00000
     11       8.6544     -0.00000
     12      10.4636      0.00000
     13      10.5182      0.00000
     14      10.9775      0.00000
     15      11.1470      0.00000
     16      12.1396      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8306      1.00000
      2      -7.9251      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1373      1.00000
      6       0.5527      1.00000
      7       3.6621     -0.00464
      8       5.8379     -0.00000
      9       6.7167     -0.00000
     10       7.0046     -0.00000
     11       7.2660     -0.00000
     12       8.4280     -0.00000
     13       8.7508      0.00000
     14       9.4699      0.00000
     15       9.6428      0.00000
     16       9.8417      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9251      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1373      1.00000
      6       0.5527      1.00000
      7       3.6621     -0.00464
      8       5.8377     -0.00000
      9       6.7157     -0.00000
     10       7.0043     -0.00000
     11       7.2582     -0.00000
     12       8.4034     -0.00000
     13       8.6552      0.00000
     14       9.5069      0.00000
     15       9.7624      0.00000
     16       9.7834      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9251      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1373      1.00000
      6       0.5527      1.00000
      7       3.6621     -0.00464
      8       5.8379     -0.00000
      9       6.7167     -0.00000
     10       7.0046     -0.00000
     11       7.2603     -0.00000
     12       8.4035     -0.00000
     13       8.6914      0.00000
     14       9.5411      0.00000
     15       9.6982      0.00000
     16       9.8194      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9251      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1373      1.00000
      6       0.5527      1.00000
      7       3.6621     -0.00464
      8       5.8378     -0.00000
      9       6.7159     -0.00000
     10       7.0044     -0.00000
     11       7.2574     -0.00000
     12       8.3998     -0.00000
     13       8.6710      0.00000
     14       9.4824      0.00000
     15       9.7056      0.00000
     16       9.8575      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9251      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1373      1.00000
      6       0.5527      1.00000
      7       3.6621     -0.00465
      8       5.8377     -0.00000
      9       6.7156     -0.00000
     10       7.0043     -0.00000
     11       7.2570     -0.00000
     12       8.3795     -0.00000
     13       8.5793      0.00000
     14       9.5098      0.00000
     15       9.7068      0.00000
     16       9.9049      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9251      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1373      1.00000
      6       0.5527      1.00000
      7       3.6621     -0.00464
      8       5.8379     -0.00000
      9       6.7170     -0.00000
     10       7.0047     -0.00000
     11       7.2645     -0.00000
     12       8.3931     -0.00000
     13       8.6348      0.00000
     14       9.4900      0.00000
     15       9.6755      0.00000
     16       9.8289      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7802      1.00000
      7       2.4342      1.00000
      8       3.1781      0.71307
      9       4.3912     -0.00000
     10       5.5217     -0.00000
     11       6.1357     -0.00000
     12       7.4583     -0.00000
     13       8.4035      0.00000
     14       8.4951      0.00000
     15       8.5223      0.00000
     16       8.8304      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3532      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71324
      9       4.3911     -0.00000
     10       5.5214     -0.00000
     11       6.1357     -0.00000
     12       7.4576     -0.00000
     13       8.4270      0.00000
     14       8.4468      0.00000
     15       8.6116      0.00000
     16       8.6937      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7802      1.00000
      7       2.4342      1.00000
      8       3.1781      0.71325
      9       4.3912     -0.00000
     10       5.5213     -0.00000
     11       6.1357     -0.00000
     12       7.4585     -0.00000
     13       8.2867      0.00000
     14       8.4904      0.00000
     15       8.5157      0.00000
     16       9.5779      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7802      1.00000
      7       2.4342      1.00000
      8       3.1781      0.71303
      9       4.3912     -0.00000
     10       5.5213     -0.00000
     11       6.1357     -0.00000
     12       7.4579     -0.00000
     13       8.3333      0.00000
     14       8.4743      0.00000
     15       8.6470      0.00000
     16       8.7230      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7802      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71323
      9       4.3911     -0.00000
     10       5.5215     -0.00000
     11       6.1357     -0.00000
     12       7.4584     -0.00000
     13       8.3401      0.00000
     14       8.4220      0.00000
     15       8.6180      0.00000
     16       8.8057      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3532      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71331
      9       4.3911     -0.00000
     10       5.5212     -0.00000
     11       6.1357     -0.00000
     12       7.4579     -0.00000
     13       8.3301      0.00000
     14       8.3722      0.00000
     15       8.5859      0.00000
     16       9.5124      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2966      1.00000
      4      -1.5786      1.00000
      5      -0.8156      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3160      1.00000
      9       2.8499      1.01082
     10       4.7167     -0.00000
     11       5.1007     -0.00000
     12       6.8908     -0.00000
     13       7.5549      0.00000
     14       7.7340      0.00000
     15       8.5540      0.00000
     16       9.2039      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2966      1.00000
      4      -1.5786      1.00000
      5      -0.8155      1.00000
      6      -0.3752      1.00000
      7       0.8605      1.00000
      8       2.3159      1.00000
      9       2.8499      1.01083
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8908     -0.00000
     13       7.6546      0.00000
     14       7.7147      0.00000
     15       8.3741      0.00000
     16      10.1155      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6973      1.00000
      3      -2.2966      1.00000
      4      -1.5786      1.00000
      5      -0.8156      1.00000
      6      -0.3753      1.00000
      7       0.8606      1.00000
      8       2.3159      1.00000
      9       2.8500      1.01083
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8909     -0.00000
     13       7.6853      0.00000
     14       7.9794      0.00000
     15       8.2259      0.00000
     16       9.3732      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2966      1.00000
      4      -1.5786      1.00000
      5      -0.8156      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3160      1.00000
      9       2.8499      1.01083
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8909     -0.00000
     13       7.7425      0.00000
     14       7.7801      0.00000
     15       8.2710      0.00000
     16       9.7162      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2966      1.00000
      4      -1.5786      1.00000
      5      -0.8156      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3159      1.00000
      9       2.8500      1.01083
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8909     -0.00000
     13       7.6235      0.00000
     14       7.8567      0.00000
     15       8.2816      0.00000
     16       9.7740      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2966      1.00000
      4      -1.5786      1.00000
      5      -0.8156      1.00000
      6      -0.3752      1.00000
      7       0.8605      1.00000
      8       2.3159      1.00000
      9       2.8500      1.01083
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8907     -0.00000
     13       7.6805      0.00000
     14       7.6895      0.00000
     15       8.3880      0.00000
     16       9.3034      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3221      1.00000
      2      -6.4161      1.00000
      3      -4.9989      1.00000
      4      -3.0718      1.00000
      5      -0.6285      1.00000
      6       1.9701      1.00000
      7       4.2425     -0.00000
      8       4.6382     -0.00000
      9       5.2615     -0.00000
     10       5.5119     -0.00000
     11       6.0741     -0.00000
     12       6.5483     -0.00000
     13       7.6216      0.00000
     14       8.1993      0.00000
     15       8.2363      0.00000
     16       8.2423      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3221      1.00000
      2      -6.4161      1.00000
      3      -4.9989      1.00000
      4      -3.0718      1.00000
      5      -0.6285      1.00000
      6       1.9700      1.00000
      7       4.2425     -0.00000
      8       4.6382     -0.00000
      9       5.2616     -0.00000
     10       5.5118     -0.00000
     11       6.0744     -0.00000
     12       6.5483     -0.00000
     13       7.3157      0.00000
     14       7.9462      0.00000
     15       8.3343      0.00000
     16       8.8263      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3221      1.00000
      2      -6.4161      1.00000
      3      -4.9989      1.00000
      4      -3.0718      1.00000
      5      -0.6285      1.00000
      6       1.9700      1.00000
      7       4.2425     -0.00000
      8       4.6383     -0.00000
      9       5.2617     -0.00000
     10       5.5118     -0.00000
     11       6.0745     -0.00000
     12       6.5485     -0.00000
     13       7.3715      0.00000
     14       8.1228      0.00000
     15       8.1452      0.00000
     16       8.5198      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.2009      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7359      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1936      0.65113
      9       3.6733     -0.00375
     10       4.2460     -0.00000
     11       4.6786     -0.00000
     12       5.1498     -0.00000
     13       6.2305      0.00000
     14       7.3769      0.00000
     15       7.5726      0.00000
     16       8.9073      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2009      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9929      1.00000
      5       0.7360      1.00000
      6       1.1927      1.00000
      7       2.0254      1.00000
      8       3.1935      0.65141
      9       3.6732     -0.00376
     10       4.2460     -0.00000
     11       4.6786     -0.00000
     12       5.1498     -0.00000
     13       6.5476      0.00000
     14       7.4340      0.00000
     15       7.4890      0.00000
     16       7.6310      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.2009      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7359      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1936      0.65123
      9       3.6733     -0.00375
     10       4.2460     -0.00000
     11       4.6788     -0.00000
     12       5.1498     -0.00000
     13       6.5116      0.00000
     14       7.3647      0.00000
     15       7.3668      0.00000
     16       8.2360      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.2009      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7359      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1936      0.65101
      9       3.6733     -0.00375
     10       4.2460     -0.00000
     11       4.6788     -0.00000
     12       5.1498     -0.00000
     13       6.4823      0.00000
     14       7.3303      0.00000
     15       7.5905      0.00000
     16       7.7249      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2009      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7359      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1936      0.65128
      9       3.6733     -0.00375
     10       4.2459     -0.00000
     11       4.6787     -0.00000
     12       5.1498     -0.00000
     13       6.2516      0.00000
     14       7.3521      0.00000
     15       7.6369      0.00000
     16       7.8709      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.2009      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1935      0.65147
      9       3.6732     -0.00376
     10       4.2459     -0.00000
     11       4.6787     -0.00000
     12       5.1498     -0.00000
     13       6.3385      0.00000
     14       7.3170      0.00000
     15       7.7998      0.00000
     16       7.8738      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4896      1.00000
      2      -2.4505      1.00000
      3      -1.5911      1.00000
      4      -1.5872      1.00000
      5      -0.4514      1.00000
      6      -0.0367      1.00000
      7       1.5220      1.00000
      8       2.2116      1.00000
      9       3.3259      0.14301
     10       3.6619     -0.00467
     11       4.4229     -0.00000
     12       5.1103     -0.00000
     13       6.2079      0.00000
     14       6.6506      0.00000
     15       6.9376      0.00000
     16       7.5446      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4896      1.00000
      2      -2.4506      1.00000
      3      -1.5912      1.00000
      4      -1.5871      1.00000
      5      -0.4513      1.00000
      6      -0.0367      1.00000
      7       1.5219      1.00000
      8       2.2115      1.00000
      9       3.3258      0.14329
     10       3.6618     -0.00468
     11       4.4227     -0.00000
     12       5.1103     -0.00000
     13       6.4772      0.00000
     14       6.6114      0.00000
     15       6.7505      0.00000
     16       7.5009      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4896      1.00000
      2      -2.4505      1.00000
      3      -1.5911      1.00000
      4      -1.5872      1.00000
      5      -0.4514      1.00000
      6      -0.0367      1.00000
      7       1.5220      1.00000
      8       2.2116      1.00000
      9       3.3258      0.14307
     10       3.6618     -0.00467
     11       4.4228     -0.00000
     12       5.1102     -0.00000
     13       6.5655      0.00000
     14       6.6512      0.00000
     15       6.7397      0.00000
     16       7.4342      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7668      1.00000
      2      -1.8810      1.00000
      3      -0.5256      1.00000
      4       0.2105      1.00000
      5       0.2634      1.00000
      6       0.8741      1.00000
      7       1.0453      1.00000
      8       1.3711      1.00000
      9       2.5170      1.00000
     10       2.5279      1.00001
     11       4.4430     -0.00000
     12       4.4524     -0.00000
     13       5.1309      0.00000
     14       6.4818      0.00000
     15       6.9792      0.00000
     16       7.8816      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7668      1.00000
      2      -1.8810      1.00000
      3      -0.5256      1.00000
      4       0.2105      1.00000
      5       0.2634      1.00000
      6       0.8741      1.00000
      7       1.0453      1.00000
      8       1.3710      1.00000
      9       2.5170      1.00000
     10       2.5280      1.00001
     11       4.4430     -0.00000
     12       4.4524     -0.00000
     13       5.1152      0.00000
     14       6.6843      0.00000
     15       6.8544      0.00000
     16       6.9366      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7668      1.00000
      2      -1.8810      1.00000
      3      -0.5256      1.00000
      4       0.2106      1.00000
      5       0.2633      1.00000
      6       0.8741      1.00000
      7       1.0453      1.00000
      8       1.3710      1.00000
      9       2.5173      1.00000
     10       2.5279      1.00001
     11       4.4429     -0.00000
     12       4.4523     -0.00000
     13       5.2391      0.00000
     14       6.4207      0.00000
     15       6.9388      0.00000
     16       6.9585      0.00000
 Fermi energy:         3.2302052578

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9354      1.00000
      2     -10.0317      1.00000
      3      -8.6265      1.00000
      4      -6.7187      1.00000
      5      -4.3054      1.00000
      6      -1.5575      1.00000
      7       1.6510      1.00000
      8       4.6766     -0.00000
      9       5.4129     -0.00000
     10       7.9346     -0.00000
     11       8.0130     -0.00000
     12      12.0217      0.00000
     13      12.0848      0.00000
     14      16.3057      0.00000
     15      16.4419      0.00000
     16      16.5065      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6350      1.00000
      2      -9.7310      1.00000
      3      -8.3245      1.00000
      4      -6.4141      1.00000
      5      -3.9937      1.00000
      6      -1.2531      1.00000
      7       1.9598      1.00000
      8       4.9396     -0.00000
      9       5.6640     -0.00000
     10       8.1758     -0.00000
     11       8.2495     -0.00000
     12      12.1495      0.00000
     13      12.2687      0.00000
     14      12.4122      0.00000
     15      13.1947      0.00000
     16      14.0863      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6350      1.00000
      2      -9.7310      1.00000
      3      -8.3245      1.00000
      4      -6.4141      1.00000
      5      -3.9937      1.00000
      6      -1.2531      1.00000
      7       1.9598      1.00000
      8       4.9396     -0.00000
      9       5.6640     -0.00000
     10       8.1756     -0.00000
     11       8.2496     -0.00000
     12      12.1636      0.00000
     13      12.2607      0.00000
     14      12.3760      0.00000
     15      13.2126      0.00000
     16      13.9692      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6350      1.00000
      2      -9.7310      1.00000
      3      -8.3245      1.00000
      4      -6.4141      1.00000
      5      -3.9937      1.00000
      6      -1.2531      1.00000
      7       1.9598      1.00000
      8       4.9396     -0.00000
      9       5.6640     -0.00000
     10       8.1756     -0.00000
     11       8.2496     -0.00000
     12      12.1556      0.00000
     13      12.2716      0.00000
     14      12.3684      0.00000
     15      13.2236      0.00000
     16      14.1433      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7333      1.00000
      2      -8.8285      1.00000
      3      -7.4182      1.00000
      4      -5.5004      1.00000
      5      -3.0618      1.00000
      6      -0.3438      1.00000
      7       2.8511      1.01101
      8       5.6746     -0.00000
      9       6.4018     -0.00000
     10       7.9795     -0.00000
     11       8.7127     -0.00000
     12       9.2070      0.00000
     13       9.2932      0.00000
     14       9.7977      0.00000
     15      12.3923      0.00000
     16      12.6597      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7333      1.00000
      2      -8.8285      1.00000
      3      -7.4182      1.00000
      4      -5.5004      1.00000
      5      -3.0618      1.00000
      6      -0.3438      1.00000
      7       2.8511      1.01101
      8       5.6747     -0.00000
      9       6.4020     -0.00000
     10       7.9797     -0.00000
     11       8.7130     -0.00000
     12       9.2028      0.00000
     13       9.3526      0.00000
     14       9.7651      0.00000
     15      11.6352      0.00000
     16      12.6751      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7333      1.00000
      2      -8.8285      1.00000
      3      -7.4182      1.00000
      4      -5.5004      1.00000
      5      -3.0618      1.00000
      6      -0.3438      1.00000
      7       2.8511      1.01101
      8       5.6749     -0.00000
      9       6.4024     -0.00000
     10       7.9803     -0.00000
     11       8.7135     -0.00000
     12       9.2873      0.00000
     13       9.3709      0.00000
     14       9.7812      0.00000
     15      11.7824      0.00000
     16      12.4977      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2283      1.00000
      2      -7.3223      1.00000
      3      -5.9063      1.00000
      4      -3.9805      1.00000
      5      -1.5295      1.00000
      6       1.1220      1.00000
      7       3.5365     -0.02626
      8       4.4068     -0.00000
      9       4.9933     -0.00000
     10       6.0461     -0.00000
     11       7.1333     -0.00000
     12       7.7905     -0.00000
     13       7.8176      0.00000
     14       9.9554      0.00000
     15      10.0008      0.00000
     16      10.2812      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2283      1.00000
      2      -7.3223      1.00000
      3      -5.9063      1.00000
      4      -3.9805      1.00000
      5      -1.5295      1.00000
      6       1.1220      1.00000
      7       3.5365     -0.02626
      8       4.4069     -0.00000
      9       4.9933     -0.00000
     10       6.0462     -0.00000
     11       7.1362     -0.00000
     12       7.8170     -0.00000
     13       7.9127      0.00000
     14       9.7493      0.00000
     15      10.1114      0.00000
     16      10.2575      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2283      1.00000
      2      -7.3223      1.00000
      3      -5.9063      1.00000
      4      -3.9805      1.00000
      5      -1.5294      1.00000
      6       1.1220      1.00000
      7       3.5365     -0.02625
      8       4.4067     -0.00000
      9       4.9931     -0.00000
     10       6.0461     -0.00000
     11       7.1341     -0.00000
     12       7.7258     -0.00000
     13       7.8140     -0.00000
     14      10.0580      0.00000
     15      10.0813      0.00000
     16      10.1903      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1144      1.00000
      2      -5.2088      1.00000
      3      -3.7912      1.00000
      4      -1.8852      1.00000
      5      -0.1609      1.00000
      6       0.3280      1.00000
      7       1.1792      1.00000
      8       2.4303      1.00000
      9       3.3994      0.00012
     10       4.2194     -0.00000
     11       6.2659     -0.00000
     12       6.6006     -0.00000
     13       8.8156      0.00000
     14       9.0115      0.00000
     15       9.3049      0.00000
     16      11.0266      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1144      1.00000
      2      -5.2088      1.00000
      3      -3.7912      1.00000
      4      -1.8852      1.00000
      5      -0.1609      1.00000
      6       0.3280      1.00000
      7       1.1793      1.00000
      8       2.4304      1.00000
      9       3.3994      0.00017
     10       4.2194     -0.00000
     11       6.2658     -0.00000
     12       6.6005     -0.00000
     13       8.9824      0.00000
     14       8.9833      0.00000
     15       9.1769      0.00000
     16      10.8556      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1144      1.00000
      2      -5.2088      1.00000
      3      -3.7912      1.00000
      4      -1.8852      1.00000
      5      -0.1608      1.00000
      6       0.3280      1.00000
      7       1.1793      1.00000
      8       2.4303      1.00000
      9       3.3994      0.00025
     10       4.2194     -0.00000
     11       6.2661     -0.00000
     12       6.6006     -0.00000
     13       8.8703      0.00000
     14       9.0829      0.00000
     15       9.2700      0.00000
     16      10.6616      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4064      1.00000
      2      -3.3712      1.00000
      3      -2.5099      1.00000
      4      -2.4880      1.00000
      5      -1.3342      1.00000
      6      -0.9192      1.00000
      7       0.6641      1.00000
      8       1.3787      1.00000
      9       3.4184     -0.01804
     10       3.5231     -0.02918
     11       5.7100     -0.00000
     12       6.0410     -0.00000
     13       8.6128      0.00000
     14       8.7994      0.00000
     15      10.9412      0.00000
     16      11.3278      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4064      1.00000
      2      -3.3712      1.00000
      3      -2.5099      1.00000
      4      -2.4880      1.00000
      5      -1.3342      1.00000
      6      -0.9192      1.00000
      7       0.6642      1.00000
      8       1.3788      1.00000
      9       3.4184     -0.01804
     10       3.5231     -0.02916
     11       5.7099     -0.00000
     12       6.0409     -0.00000
     13       8.5430      0.00000
     14       9.0439      0.00000
     15      10.6819      0.00000
     16      11.0290      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4064      1.00000
      2      -3.3712      1.00000
      3      -2.5099      1.00000
      4      -2.4880      1.00000
      5      -1.3341      1.00000
      6      -0.9192      1.00000
      7       0.6642      1.00000
      8       1.3787      1.00000
      9       3.4185     -0.01813
     10       3.5231     -0.02918
     11       5.7099     -0.00000
     12       6.0410     -0.00000
     13       8.5051      0.00000
     14       8.8957      0.00000
     15      10.9763      0.00000
     16      11.2711      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0339      1.00000
      2      -9.1294      1.00000
      3      -7.7203      1.00000
      4      -5.8049      1.00000
      5      -3.3718      1.00000
      6      -0.6459      1.00000
      7       2.5618      1.00001
      8       5.4488     -0.00000
      9       6.1615     -0.00000
     10       8.6204     -0.00000
     11       8.6550     -0.00000
     12      10.4701      0.00000
     13      10.6277      0.00000
     14      10.9924      0.00000
     15      11.1607      0.00000
     16      11.9128      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0339      1.00000
      2      -9.1294      1.00000
      3      -7.7203      1.00000
      4      -5.8049      1.00000
      5      -3.3718      1.00000
      6      -0.6459      1.00000
      7       2.5618      1.00001
      8       5.4488     -0.00000
      9       6.1615     -0.00000
     10       8.6218     -0.00000
     11       8.6547     -0.00000
     12      10.4827      0.00000
     13      10.5996      0.00000
     14      11.1241      0.00000
     15      11.4917      0.00000
     16      12.0718      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0339      1.00000
      2      -9.1294      1.00000
      3      -7.7204      1.00000
      4      -5.8049      1.00000
      5      -3.3718      1.00000
      6      -0.6459      1.00000
      7       2.5618      1.00001
      8       5.4488     -0.00000
      9       6.1615     -0.00000
     10       8.6213     -0.00000
     11       8.6554     -0.00000
     12      10.4761      0.00000
     13      10.5558      0.00000
     14      10.9778      0.00000
     15      11.1108      0.00000
     16      12.3540      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9250      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1374      1.00000
      6       0.5526      1.00000
      7       3.6621     -0.00465
      8       5.8377     -0.00000
      9       6.7159     -0.00000
     10       7.0044     -0.00000
     11       7.2530     -0.00000
     12       8.3350     -0.00000
     13       8.7112      0.00000
     14       9.4442      0.00000
     15       9.7068      0.00000
     16       9.9253      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9250      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1374      1.00000
      6       0.5526      1.00000
      7       3.6621     -0.00464
      8       5.8379     -0.00000
      9       6.7163     -0.00000
     10       7.0045     -0.00000
     11       7.2547     -0.00000
     12       8.3363     -0.00000
     13       8.7127      0.00000
     14       9.5906      0.00000
     15       9.7220      0.00000
     16       9.8231      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9250      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1374      1.00000
      6       0.5526      1.00000
      7       3.6621     -0.00464
      8       5.8379     -0.00000
      9       6.7167     -0.00000
     10       7.0046     -0.00000
     11       7.2549     -0.00000
     12       8.3198     -0.00000
     13       8.7395      0.00000
     14       9.6910      0.00000
     15       9.7014      0.00000
     16       9.7304      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9250      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1374      1.00000
      6       0.5526      1.00000
      7       3.6621     -0.00465
      8       5.8378     -0.00000
      9       6.7159     -0.00000
     10       7.0043     -0.00000
     11       7.2460     -0.00000
     12       8.3187     -0.00000
     13       8.8130      0.00000
     14       9.3284      0.00000
     15       9.7780      0.00000
     16       9.9130      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9250      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1374      1.00000
      6       0.5526      1.00000
      7       3.6621     -0.00464
      8       5.8377     -0.00000
      9       6.7154     -0.00000
     10       7.0043     -0.00000
     11       7.2484     -0.00000
     12       8.3391     -0.00000
     13       8.7714      0.00000
     14       9.5274      0.00000
     15       9.6808      0.00000
     16       9.7836      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9250      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1374      1.00000
      6       0.5526      1.00000
      7       3.6621     -0.00465
      8       5.8378     -0.00000
      9       6.7156     -0.00000
     10       7.0043     -0.00000
     11       7.2482     -0.00000
     12       8.3263     -0.00000
     13       8.6764      0.00000
     14       9.6296      0.00000
     15       9.6962      0.00000
     16       9.8023      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71354
      9       4.3912     -0.00000
     10       5.5215     -0.00000
     11       6.1357     -0.00000
     12       7.4576     -0.00000
     13       8.2165      0.00000
     14       8.5344      0.00000
     15       8.6174      0.00000
     16       8.7874      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71327
      9       4.3912     -0.00000
     10       5.5217     -0.00000
     11       6.1357     -0.00000
     12       7.4583     -0.00000
     13       8.3396      0.00000
     14       8.3488      0.00000
     15       8.6051      0.00000
     16       8.8881      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71328
      9       4.3912     -0.00000
     10       5.5215     -0.00000
     11       6.1357     -0.00000
     12       7.4584     -0.00000
     13       8.3285      0.00000
     14       8.4915      0.00000
     15       8.6124      0.00000
     16       8.8914      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71356
      9       4.3912     -0.00000
     10       5.5213     -0.00000
     11       6.1357     -0.00000
     12       7.4577     -0.00000
     13       8.2503      0.00000
     14       8.5271      0.00000
     15       8.5353      0.00000
     16       8.8521      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71334
      9       4.3911     -0.00000
     10       5.5214     -0.00000
     11       6.1357     -0.00000
     12       7.4584     -0.00000
     13       8.2675      0.00000
     14       8.5076      0.00000
     15       8.5315      0.00000
     16       8.8500      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71323
      9       4.3912     -0.00000
     10       5.5213     -0.00000
     11       6.1357     -0.00000
     12       7.4574     -0.00000
     13       8.2648      0.00000
     14       8.4460      0.00000
     15       8.5957      0.00000
     16       9.7657      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2965      1.00000
      4      -1.5786      1.00000
      5      -0.8156      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3157      1.00000
      9       2.8499      1.01083
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8908     -0.00000
     13       7.6385      0.00000
     14       7.8117      0.00000
     15       8.5115      0.00000
     16       9.0958      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2965      1.00000
      4      -1.5785      1.00000
      5      -0.8156      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3159      1.00000
      9       2.8499      1.01082
     10       4.7166     -0.00000
     11       5.1006     -0.00000
     12       6.8910     -0.00000
     13       7.5403      0.00000
     14       7.7324      0.00000
     15       8.4259      0.00000
     16       9.5306      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2965      1.00000
      4      -1.5785      1.00000
      5      -0.8155      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3159      1.00000
      9       2.8499      1.01082
     10       4.7165     -0.00000
     11       5.1006     -0.00000
     12       6.8911     -0.00000
     13       7.7449      0.00000
     14       7.8226      0.00000
     15       8.9539      0.00000
     16       9.0832      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2965      1.00000
      4      -1.5786      1.00000
      5      -0.8156      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3158      1.00000
      9       2.8499      1.01082
     10       4.7164     -0.00000
     11       5.1006     -0.00000
     12       6.8909     -0.00000
     13       7.6061      0.00000
     14       7.9882      0.00000
     15       8.4335      0.00000
     16       8.9648      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2965      1.00000
      4      -1.5785      1.00000
      5      -0.8155      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3158      1.00000
      9       2.8499      1.01082
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8909     -0.00000
     13       7.5807      0.00000
     14       7.8631      0.00000
     15       8.3011      0.00000
     16       9.5149      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2965      1.00000
      4      -1.5785      1.00000
      5      -0.8156      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3159      1.00000
      9       2.8499      1.01082
     10       4.7165     -0.00000
     11       5.1006     -0.00000
     12       6.8910     -0.00000
     13       7.5660      0.00000
     14       7.7595      0.00000
     15       8.3663      0.00000
     16      10.3043      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3220      1.00000
      2      -6.4161      1.00000
      3      -4.9989      1.00000
      4      -3.0718      1.00000
      5      -0.6286      1.00000
      6       1.9700      1.00000
      7       4.2425     -0.00000
      8       4.6383     -0.00000
      9       5.2616     -0.00000
     10       5.5119     -0.00000
     11       6.0745     -0.00000
     12       6.5484     -0.00000
     13       7.6523      0.00000
     14       7.7688      0.00000
     15       8.0985      0.00000
     16       8.8799      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3221      1.00000
      2      -6.4161      1.00000
      3      -4.9989      1.00000
      4      -3.0718      1.00000
      5      -0.6285      1.00000
      6       1.9700      1.00000
      7       4.2425     -0.00000
      8       4.6383     -0.00000
      9       5.2615     -0.00000
     10       5.5119     -0.00000
     11       6.0743     -0.00000
     12       6.5484     -0.00000
     13       7.3079      0.00000
     14       8.1690      0.00000
     15       8.2826      0.00000
     16       8.4972      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3221      1.00000
      2      -6.4161      1.00000
      3      -4.9989      1.00000
      4      -3.0718      1.00000
      5      -0.6285      1.00000
      6       1.9700      1.00000
      7       4.2426     -0.00000
      8       4.6382     -0.00000
      9       5.2616     -0.00000
     10       5.5119     -0.00000
     11       6.0743     -0.00000
     12       6.5483     -0.00000
     13       7.6271      0.00000
     14       7.7655      0.00000
     15       8.0985      0.00000
     16       8.9127      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.2008      1.00000
      2      -4.2980      1.00000
      3      -2.8870      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1928      1.00000
      7       2.0254      1.00000
      8       3.1936      0.65133
      9       3.6733     -0.00375
     10       4.2459     -0.00000
     11       4.6788     -0.00000
     12       5.1498     -0.00000
     13       6.2440      0.00000
     14       7.5128      0.00000
     15       7.5800      0.00000
     16       7.7754      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2008      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1928      1.00000
      7       2.0255      1.00000
      8       3.1937      0.65088
      9       3.6733     -0.00375
     10       4.2459     -0.00000
     11       4.6787     -0.00000
     12       5.1498     -0.00000
     13       6.3242      0.00000
     14       7.3134      0.00000
     15       7.7181      0.00000
     16       7.8359      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.2008      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1936      0.65106
      9       3.6733     -0.00375
     10       4.2459     -0.00000
     11       4.6786     -0.00000
     12       5.1498     -0.00000
     13       6.6346      0.00000
     14       7.2953      0.00000
     15       7.3574      0.00000
     16       7.8291      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.2009      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1928      1.00000
      7       2.0254      1.00000
      8       3.1935      0.65154
      9       3.6733     -0.00375
     10       4.2460     -0.00000
     11       4.6788     -0.00000
     12       5.1498     -0.00000
     13       6.3991      0.00000
     14       7.3667      0.00000
     15       7.4143      0.00000
     16       7.9518      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2008      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1936      0.65123
      9       3.6733     -0.00375
     10       4.2460     -0.00000
     11       4.6787     -0.00000
     12       5.1498     -0.00000
     13       6.3226      0.00000
     14       7.5104      0.00000
     15       7.5388      0.00000
     16       7.7432      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.2008      1.00000
      2      -4.2980      1.00000
      3      -2.8870      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1937      0.65094
      9       3.6734     -0.00375
     10       4.2460     -0.00000
     11       4.6787     -0.00000
     12       5.1498     -0.00000
     13       6.4126      0.00000
     14       7.4062      0.00000
     15       7.5236      0.00000
     16       7.8016      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4896      1.00000
      2      -2.4505      1.00000
      3      -1.5911      1.00000
      4      -1.5871      1.00000
      5      -0.4513      1.00000
      6      -0.0366      1.00000
      7       1.5220      1.00000
      8       2.2114      1.00000
      9       3.3259      0.14275
     10       3.6618     -0.00468
     11       4.4230     -0.00000
     12       5.1101     -0.00000
     13       6.2712      0.00000
     14       6.7474      0.00000
     15       6.8273      0.00000
     16       7.4992      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4896      1.00000
      2      -2.4504      1.00000
      3      -1.5911      1.00000
      4      -1.5872      1.00000
      5      -0.4514      1.00000
      6      -0.0366      1.00000
      7       1.5221      1.00000
      8       2.2115      1.00000
      9       3.3259      0.14273
     10       3.6619     -0.00467
     11       4.4232     -0.00000
     12       5.1100     -0.00000
     13       6.1080      0.00000
     14       6.7120      0.00000
     15       6.9224      0.00000
     16       8.3166      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4896      1.00000
      2      -2.4505      1.00000
      3      -1.5911      1.00000
      4      -1.5871      1.00000
      5      -0.4513      1.00000
      6      -0.0367      1.00000
      7       1.5220      1.00000
      8       2.2115      1.00000
      9       3.3259      0.14282
     10       3.6619     -0.00466
     11       4.4231     -0.00000
     12       5.1100     -0.00000
     13       6.0824      0.00000
     14       6.7269      0.00000
     15       6.9641      0.00000
     16       7.5665      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7667      1.00000
      2      -1.8810      1.00000
      3      -0.5255      1.00000
      4       0.2106      1.00000
      5       0.2634      1.00000
      6       0.8741      1.00000
      7       1.0454      1.00000
      8       1.3711      1.00000
      9       2.5172      1.00000
     10       2.5280      1.00001
     11       4.4428     -0.00000
     12       4.4524     -0.00000
     13       5.2762      0.00000
     14       6.6087      0.00000
     15       6.7655      0.00000
     16       6.9086      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7667      1.00000
      2      -1.8810      1.00000
      3      -0.5256      1.00000
      4       0.2106      1.00000
      5       0.2634      1.00000
      6       0.8741      1.00000
      7       1.0454      1.00000
      8       1.3711      1.00000
      9       2.5171      1.00000
     10       2.5281      1.00001
     11       4.4428     -0.00000
     12       4.4523     -0.00000
     13       5.1989      0.00000
     14       6.5917      0.00000
     15       6.8516      0.00000
     16       6.9129      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7667      1.00000
      2      -1.8810      1.00000
      3      -0.5255      1.00000
      4       0.2106      1.00000
      5       0.2635      1.00000
      6       0.8742      1.00000
      7       1.0453      1.00000
      8       1.3711      1.00000
      9       2.5170      1.00000
     10       2.5281      1.00001
     11       4.4428     -0.00000
     12       4.4524     -0.00000
     13       5.1293      0.00000
     14       6.7139      0.00000
     15       6.8470      0.00000
     16       6.8630      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
  8.062  13.763   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.763  23.487   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.763  23.487  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.768  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
117.531 -62.766   0.000  -0.008   0.000  -0.000  -0.033  -0.000
-62.766  33.520  -0.000  -0.005  -0.000   0.000   0.019   0.000
  0.000  -0.000   2.102   0.000  -0.000  -0.326  -0.000   0.000
 -0.008  -0.005   0.000   1.645   0.000  -0.000  -0.253  -0.000
  0.000  -0.000  -0.000   0.000   2.102   0.000  -0.000  -0.326
 -0.000   0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.033   0.019  -0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.000   0.001   0.000   0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   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      0.0018: real time      0.0018
    FORHF :  cpu time    201.0957: real time    202.4897
    FORNL :  cpu time      0.4482: real time      0.4531
    FORCOR:  cpu time      1.9533: real time      1.9636
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.477E-03 0.417E-03 0.183E+03   0.436E-13 0.276E-13 -.182E+03   -.484E-03 -.425E-03 -.132E+01
   0.330E-03 -.254E-03 0.912E+02   -.299E-14 0.229E-14 -.913E+02   -.361E-03 0.272E-03 0.148E+00
   0.242E-03 -.375E-04 0.760E-03   -.135E-12 -.815E-13 0.581E-11   -.246E-03 -.209E-04 -.126E-02
   -.108E-03 0.180E-03 -.912E+02   0.132E-12 0.810E-13 0.913E+02   0.789E-04 -.224E-03 -.148E+00
   0.107E-03 -.475E-03 -.183E+03   -.476E-13 -.263E-13 0.182E+03   -.107E-03 0.542E-03 0.132E+01
 -----------------------------------------------------------------------------------------------
   0.110E-02 -.176E-03 0.207E-02   -.971E-14 0.313E-14 -.568E-13   -.112E-02 0.143E-03 -.289E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000013      0.000004     -0.141088
      0.00000      0.00000      2.33311        -0.000013      0.000019      0.039758
      1.42873      0.82488      4.66621         0.000008     -0.000053     -0.000258
      2.85746      1.64976      6.99932        -0.000020     -0.000034     -0.039331
      0.00000      0.00000      9.33242         0.000012      0.000064      0.140919
 -----------------------------------------------------------------------------------
    total drift:                               -0.000045     -0.000029     -0.000925


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89369512 eV

  energy  without entropy=      -13.88669045  energy(sigma->0) =      -13.89136023
 


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


    POTLOK:  cpu time      1.9575: real time      1.9681


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.111E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.2329: real time      1.4463
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0672: real time      0.0675
    POTLOK:  cpu time      1.9635: real time      1.9744
    EDDIAG:  cpu time    278.0498: real time    280.2936
    CHARGE:  cpu time      0.2015: real time      0.2031
 writing wavefunctions
     LOOP+:  cpu time   8444.6360: real time   8515.6095


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


    POTLOK:  cpu time      0.7237: real time      0.7292
    SETDIJ:  cpu time      1.2449: real time      1.2501
    TRIAL :  cpu time    280.5743: real time    282.8776
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2014: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    282.7548: real time    285.0715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2379692E-03  (-0.8305241E-03)
 number of electron      15.0000000 magnetization      -0.0000033
 augmentation part       -0.0021037 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.73142046
  -Hartree energ DENC   =      -704.13113541
  -exchange      EXHF   =        33.29007278
  -V(xc)+E(xc)   XCENC  =       -83.53699015
  PAW double counting   =    102987.69273747  -102886.74056185
  entropy T*S    EENTRO =        -0.00757007
  eigenvalues    EBANDS =       -34.77281316
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89344845 eV

  energy without entropy =      -13.88587838  energy(sigma->0) =      -13.89092510
  exchange ACFDT corr.  =        -0.00845136  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7274
    SETDIJ:  cpu time      1.2415: real time      1.2467
    TRIAL :  cpu time    280.5950: real time    282.9072
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    282.7641: real time    285.0888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6062356E-03  (-0.5099848E-03)
 number of electron      15.0000000 magnetization      -0.0000043
 augmentation part       -0.0021073 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.73142046
  -Hartree energ DENC   =      -703.65461498
  -exchange      EXHF   =        33.28757641
  -V(xc)+E(xc)   XCENC  =       -83.53792893
  PAW double counting   =    102980.66673821  -102879.71455787
  entropy T*S    EENTRO =        -0.00761312
  eigenvalues    EBANDS =       -35.24650216
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89405469 eV

  energy without entropy =      -13.88644157  energy(sigma->0) =      -13.89151698
  exchange ACFDT corr.  =        -0.00844123  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7277
    SETDIJ:  cpu time      1.2452: real time      1.2504
    TRIAL :  cpu time    281.3739: real time    283.6736
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    283.5460: real time    285.8582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3390330E-03  (-0.2274309E-03)
 number of electron      15.0000000 magnetization      -0.0000049
 augmentation part       -0.0021144 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.73142046
  -Hartree energ DENC   =      -703.40227403
  -exchange      EXHF   =        33.28555447
  -V(xc)+E(xc)   XCENC  =       -83.53868987
  PAW double counting   =    102968.54612123  -102867.59390172
  entropy T*S    EENTRO =        -0.00766156
  eigenvalues    EBANDS =       -35.49639539
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89439372 eV

  energy without entropy =      -13.88673216  energy(sigma->0) =      -13.89183987
  exchange ACFDT corr.  =        -0.00847076  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7276
    SETDIJ:  cpu time      1.2447: real time      1.2500
    TRIAL :  cpu time    280.1623: real time    282.4736
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2010: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    282.3336: real time    284.6573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1403594E-03  (-0.1027121E-03)
 number of electron      15.0000000 magnetization      -0.0000055
 augmentation part       -0.0021255 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.73142046
  -Hartree energ DENC   =      -703.46292429
  -exchange      EXHF   =        33.28504004
  -V(xc)+E(xc)   XCENC  =       -83.53890825
  PAW double counting   =    102954.05988447  -102853.10769450
  entropy T*S    EENTRO =        -0.00767267
  eigenvalues    EBANDS =       -35.43507471
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89453408 eV

  energy without entropy =      -13.88686141  energy(sigma->0) =      -13.89197652
  exchange ACFDT corr.  =        -0.00851126  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7277
    SETDIJ:  cpu time      1.2441: real time      1.2494
    TRIAL :  cpu time    280.4974: real time    282.7926
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    282.6684: real time    284.9759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7056670E-04  (-0.7555518E-04)
 number of electron      15.0000000 magnetization      -0.0000060
 augmentation part       -0.0021373 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.73142046
  -Hartree energ DENC   =      -703.55201261
  -exchange      EXHF   =        33.28535836
  -V(xc)+E(xc)   XCENC  =       -83.53883291
  PAW double counting   =    102942.69877867  -102841.74665123
  entropy T*S    EENTRO =        -0.00765075
  eigenvalues    EBANDS =       -35.34637695
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89460465 eV

  energy without entropy =      -13.88695390  energy(sigma->0) =      -13.89205440
  exchange ACFDT corr.  =        -0.00851907  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7272
    SETDIJ:  cpu time      1.2435: real time      1.2484
    TRIAL :  cpu time    280.6816: real time    282.9865
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2009: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    282.8510: real time    285.1681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5542627E-04  (-0.3741574E-04)
 number of electron      15.0000000 magnetization      -0.0000064
 augmentation part       -0.0021463 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.73142046
  -Hartree energ DENC   =      -703.54924024
  -exchange      EXHF   =        33.28579799
  -V(xc)+E(xc)   XCENC  =       -83.53871257
  PAW double counting   =    102936.20851577  -102835.25649062
  entropy T*S    EENTRO =        -0.00762829
  eigenvalues    EBANDS =       -35.34968435
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89466007 eV

  energy without entropy =      -13.88703178  energy(sigma->0) =      -13.89211731
  exchange ACFDT corr.  =        -0.00849617  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7274
    SETDIJ:  cpu time      1.2447: real time      1.2499
    TRIAL :  cpu time    280.3139: real time    282.6155
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    282.4865: real time    284.8005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2413731E-04  (-0.1668884E-04)
 number of electron      15.0000000 magnetization      -0.0000067
 augmentation part       -0.0021511 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.73142046
  -Hartree energ DENC   =      -703.53619620
  -exchange      EXHF   =        33.28618988
  -V(xc)+E(xc)   XCENC  =       -83.53859584
  PAW double counting   =    102931.86636358  -102830.91439848
  entropy T*S    EENTRO =        -0.00762266
  eigenvalues    EBANDS =       -35.36322357
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89468421 eV

  energy without entropy =      -13.88706155  energy(sigma->0) =      -13.89214332
  exchange ACFDT corr.  =        -0.00847534  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7282
    SETDIJ:  cpu time      1.2406: real time      1.2458
    TRIAL :  cpu time    280.4175: real time    282.7232
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    282.5853: real time    284.9035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1243984E-04  (-0.1169106E-04)
 number of electron      15.0000000 magnetization      -0.0000070
 augmentation part       -0.0021527 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.73142046
  -Hartree energ DENC   =      -703.56696212
  -exchange      EXHF   =        33.28650680
  -V(xc)+E(xc)   XCENC  =       -83.53849074
  PAW double counting   =    102928.37567423  -102827.42372401
  entropy T*S    EENTRO =        -0.00762755
  eigenvalues    EBANDS =       -35.33288284
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89469665 eV

  energy without entropy =      -13.88706909  energy(sigma->0) =      -13.89215413
  exchange ACFDT corr.  =        -0.00847329  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2416: real time      1.2467
    TRIAL :  cpu time    280.9833: real time    283.2983
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    276.7775: real time    279.0468
    CHARGE:  cpu time      0.2006: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time    559.9299: real time    564.5264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8700925E-05  (-0.7139630E-05)
 number of electron      15.0000000 magnetization      -0.0000073
 augmentation part       -0.0021529 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.73142046
  -Hartree energ DENC   =      -703.59968741
  -exchange      EXHF   =        33.28656091
  -V(xc)+E(xc)   XCENC  =       -83.53844653
  PAW double counting   =    102926.04384202  -102825.09188544
  entropy T*S    EENTRO =        -0.00763219
  eigenvalues    EBANDS =       -35.30033868
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89470535 eV

  energy without entropy =      -13.88707316  energy(sigma->0) =      -13.89216129
  exchange ACFDT corr.  =        -0.00848172  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9718


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7632       2 -69.8012       3 -69.8892       4 -69.7958       5 -69.7619
 
 
 
 E-fermi :   3.2373     XC(G=0):  -5.1140     alpha+bet : -8.9779

 Fermi energy:         3.2373077943

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9295      1.00000
      2     -10.0162      1.00000
      3      -8.6166      1.00000
      4      -6.7209      1.00000
      5      -4.3055      1.00000
      6      -1.5560      1.00000
      7       1.6520      1.00000
      8       4.6687     -0.00000
      9       5.4062     -0.00000
     10       7.9306     -0.00000
     11       8.0072     -0.00000
     12      11.8982      0.00000
     13      12.2010      0.00000
     14      16.0567      0.00000
     15      16.3546      0.00000
     16      16.8146      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6290      1.00000
      2      -9.7154      1.00000
      3      -8.3146      1.00000
      4      -6.4162      1.00000
      5      -3.9938      1.00000
      6      -1.2517      1.00000
      7       1.9607      1.00000
      8       4.9317     -0.00000
      9       5.6573     -0.00000
     10       8.1713     -0.00000
     11       8.2436     -0.00000
     12      12.0197      0.00000
     13      12.2954      0.00000
     14      12.4598      0.00000
     15      13.2222      0.00000
     16      14.1171      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6290      1.00000
      2      -9.7154      1.00000
      3      -8.3146      1.00000
      4      -6.4162      1.00000
      5      -3.9938      1.00000
      6      -1.2517      1.00000
      7       1.9607      1.00000
      8       4.9317     -0.00000
      9       5.6573     -0.00000
     10       8.1713     -0.00000
     11       8.2436     -0.00000
     12      12.0198      0.00000
     13      12.2962      0.00000
     14      12.4595      0.00000
     15      13.2341      0.00000
     16      13.9977      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6290      1.00000
      2      -9.7154      1.00000
      3      -8.3146      1.00000
      4      -6.4162      1.00000
      5      -3.9938      1.00000
      6      -1.2517      1.00000
      7       1.9607      1.00000
      8       4.9317     -0.00000
      9       5.6573     -0.00000
     10       8.1713     -0.00000
     11       8.2436     -0.00000
     12      12.0195      0.00000
     13      12.2960      0.00000
     14      12.4591      0.00000
     15      13.2268      0.00000
     16      14.0694      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7273      1.00000
      2      -8.8129      1.00000
      3      -7.4082      1.00000
      4      -5.5026      1.00000
      5      -3.0619      1.00000
      6      -0.3424      1.00000
      7       2.8519      1.00989
      8       5.6669     -0.00000
      9       6.3940     -0.00000
     10       7.9779     -0.00000
     11       8.7231      0.00000
     12       8.9233      0.00000
     13       9.3330      0.00000
     14      10.0475      0.00000
     15      11.6338      0.00000
     16      12.8641      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7273      1.00000
      2      -8.8129      1.00000
      3      -7.4082      1.00000
      4      -5.5026      1.00000
      5      -3.0619      1.00000
      6      -0.3424      1.00000
      7       2.8519      1.00989
      8       5.6669     -0.00000
      9       6.3940     -0.00000
     10       7.9779     -0.00000
     11       8.7231      0.00000
     12       8.9235      0.00000
     13       9.3318      0.00000
     14      10.0473      0.00000
     15      11.5925      0.00000
     16      12.7172      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7273      1.00000
      2      -8.8129      1.00000
      3      -7.4082      1.00000
      4      -5.5026      1.00000
      5      -3.0619      1.00000
      6      -0.3424      1.00000
      7       2.8519      1.00989
      8       5.6669     -0.00000
      9       6.3940     -0.00000
     10       7.9779     -0.00000
     11       8.7231      0.00000
     12       8.9234      0.00000
     13       9.3322      0.00000
     14      10.0472      0.00000
     15      11.6271      0.00000
     16      12.8154      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2224      1.00000
      2      -7.3066      1.00000
      3      -5.8962      1.00000
      4      -3.9827      1.00000
      5      -1.5297      1.00000
      6       1.1234      1.00000
      7       3.5404     -0.02741
      8       4.4144     -0.00000
      9       5.0041     -0.00000
     10       6.0554     -0.00000
     11       7.1238     -0.00000
     12       7.6827     -0.00000
     13       7.8389     -0.00000
     14       9.7837      0.00000
     15      10.1334      0.00000
     16      10.3899      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2224      1.00000
      2      -7.3066      1.00000
      3      -5.8962      1.00000
      4      -3.9827      1.00000
      5      -1.5297      1.00000
      6       1.1234      1.00000
      7       3.5404     -0.02740
      8       4.4143     -0.00000
      9       5.0041     -0.00000
     10       6.0554     -0.00000
     11       7.1238     -0.00000
     12       7.6827     -0.00000
     13       7.8389     -0.00000
     14       9.7841      0.00000
     15      10.1349      0.00000
     16      10.3966      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2224      1.00000
      2      -7.3066      1.00000
      3      -5.8962      1.00000
      4      -3.9827      1.00000
      5      -1.5297      1.00000
      6       1.1234      1.00000
      7       3.5404     -0.02741
      8       4.4144     -0.00000
      9       5.0041     -0.00000
     10       6.0554     -0.00000
     11       7.1238     -0.00000
     12       7.6827     -0.00000
     13       7.8389     -0.00000
     14       9.7846      0.00000
     15      10.1335      0.00000
     16      10.3905      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1086      1.00000
      2      -5.1927      1.00000
      3      -3.7808      1.00000
      4      -1.8870      1.00000
      5      -0.1564      1.00000
      6       0.3362      1.00000
      7       1.1881      1.00000
      8       2.4396      1.00000
      9       3.4013      0.00649
     10       4.2176     -0.00000
     11       6.2645     -0.00000
     12       6.6006     -0.00000
     13       8.6284     -0.00000
     14       9.0466      0.00000
     15       9.4157      0.00000
     16      10.8749      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1086      1.00000
      2      -5.1927      1.00000
      3      -3.7808      1.00000
      4      -1.8870      1.00000
      5      -0.1564      1.00000
      6       0.3362      1.00000
      7       1.1881      1.00000
      8       2.4396      1.00000
      9       3.4013      0.00653
     10       4.2176     -0.00000
     11       6.2645     -0.00000
     12       6.6006     -0.00000
     13       8.6283     -0.00000
     14       9.0523      0.00000
     15       9.4156      0.00000
     16      11.0370      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1086      1.00000
      2      -5.1927      1.00000
      3      -3.7808      1.00000
      4      -1.8870      1.00000
      5      -0.1564      1.00000
      6       0.3362      1.00000
      7       1.1881      1.00000
      8       2.4396      1.00000
      9       3.4013      0.00651
     10       4.2176     -0.00000
     11       6.2645     -0.00000
     12       6.6006     -0.00000
     13       8.6352     -0.00000
     14       9.0472      0.00000
     15       9.4153      0.00000
     16      10.7254      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4002      1.00000
      2      -3.3659      1.00000
      3      -2.4918      1.00000
      4      -2.4735      1.00000
      5      -1.3227      1.00000
      6      -0.9102      1.00000
      7       0.6618      1.00000
      8       1.3768      1.00000
      9       3.4175     -0.01077
     10       3.5239     -0.03079
     11       5.7099     -0.00000
     12       6.0424     -0.00000
     13       8.4261     -0.00000
     14       8.8906      0.00000
     15      10.6409      0.00000
     16      11.4432      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4002      1.00000
      2      -3.3659      1.00000
      3      -2.4918      1.00000
      4      -2.4735      1.00000
      5      -1.3227      1.00000
      6      -0.9102      1.00000
      7       0.6618      1.00000
      8       1.3767      1.00000
      9       3.4175     -0.01076
     10       3.5239     -0.03079
     11       5.7098     -0.00000
     12       6.0424     -0.00000
     13       8.4257     -0.00000
     14       8.8888      0.00000
     15      10.3625      0.00000
     16      11.2632      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4002      1.00000
      2      -3.3659      1.00000
      3      -2.4918      1.00000
      4      -2.4735      1.00000
      5      -1.3227      1.00000
      6      -0.9102      1.00000
      7       0.6618      1.00000
      8       1.3768      1.00000
      9       3.4175     -0.01075
     10       3.5239     -0.03078
     11       5.7098     -0.00000
     12       6.0424     -0.00000
     13       8.4268     -0.00000
     14       8.8883      0.00000
     15      10.6592      0.00000
     16      11.2368      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0280      1.00000
      2      -9.1138      1.00000
      3      -7.7104      1.00000
      4      -5.8071      1.00000
      5      -3.3720      1.00000
      6      -0.6445      1.00000
      7       2.5626      1.00001
      8       5.4413     -0.00000
      9       6.1548     -0.00000
     10       8.6160     -0.00000
     11       8.6480     -0.00000
     12      10.4544      0.00000
     13      10.5092      0.00000
     14      11.0010      0.00000
     15      11.1775      0.00000
     16      12.0515      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0280      1.00000
      2      -9.1138      1.00000
      3      -7.7104      1.00000
      4      -5.8071      1.00000
      5      -3.3720      1.00000
      6      -0.6445      1.00000
      7       2.5626      1.00001
      8       5.4413     -0.00000
      9       6.1548     -0.00000
     10       8.6160     -0.00000
     11       8.6480     -0.00000
     12      10.4594      0.00000
     13      10.5090      0.00000
     14      11.0301      0.00000
     15      11.2586      0.00000
     16      12.3087      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0280      1.00000
      2      -9.1138      1.00000
      3      -7.7104      1.00000
      4      -5.8071      1.00000
      5      -3.3720      1.00000
      6      -0.6445      1.00000
      7       2.5626      1.00001
      8       5.4413     -0.00000
      9       6.1548     -0.00000
     10       8.6160     -0.00000
     11       8.6480     -0.00000
     12      10.4545      0.00000
     13      10.5053      0.00000
     14      10.9872      0.00000
     15      11.1630      0.00000
     16      12.0984      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8246      1.00000
      2      -7.9093      1.00000
      3      -6.5012      1.00000
      4      -4.5899      1.00000
      5      -2.1376      1.00000
      6       0.5539      1.00000
      7       3.6629     -0.00527
      8       5.8403     -0.00000
      9       6.7118     -0.00000
     10       7.0158     -0.00000
     11       7.2227     -0.00000
     12       8.1958     -0.00000
     13       8.7756      0.00000
     14       9.3964      0.00000
     15       9.8147      0.00000
     16       9.9852      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8246      1.00000
      2      -7.9093      1.00000
      3      -6.5012      1.00000
      4      -4.5899      1.00000
      5      -2.1376      1.00000
      6       0.5539      1.00000
      7       3.6629     -0.00527
      8       5.8403     -0.00000
      9       6.7118     -0.00000
     10       7.0158     -0.00000
     11       7.2226     -0.00000
     12       8.1957     -0.00000
     13       8.7750      0.00000
     14       9.3857      0.00000
     15       9.8072      0.00000
     16       9.9791      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8246      1.00000
      2      -7.9093      1.00000
      3      -6.5012      1.00000
      4      -4.5899      1.00000
      5      -2.1376      1.00000
      6       0.5539      1.00000
      7       3.6629     -0.00527
      8       5.8403     -0.00000
      9       6.7118     -0.00000
     10       7.0158     -0.00000
     11       7.2227     -0.00000
     12       8.1964     -0.00000
     13       8.7798      0.00000
     14       9.4257      0.00000
     15       9.8168      0.00000
     16       9.9566      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8246      1.00000
      2      -7.9093      1.00000
      3      -6.5012      1.00000
      4      -4.5899      1.00000
      5      -2.1376      1.00000
      6       0.5539      1.00000
      7       3.6629     -0.00527
      8       5.8403     -0.00000
      9       6.7118     -0.00000
     10       7.0158     -0.00000
     11       7.2226     -0.00000
     12       8.1960     -0.00000
     13       8.7771      0.00000
     14       9.3776      0.00000
     15       9.8104      0.00000
     16       9.9814      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8246      1.00000
      2      -7.9093      1.00000
      3      -6.5012      1.00000
      4      -4.5899      1.00000
      5      -2.1376      1.00000
      6       0.5539      1.00000
      7       3.6629     -0.00527
      8       5.8403     -0.00000
      9       6.7118     -0.00000
     10       7.0158     -0.00000
     11       7.2226     -0.00000
     12       8.1960     -0.00000
     13       8.7753      0.00000
     14       9.3665      0.00000
     15       9.8188      0.00000
     16       9.9582      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8246      1.00000
      2      -7.9093      1.00000
      3      -6.5012      1.00000
      4      -4.5899      1.00000
      5      -2.1376      1.00000
      6       0.5539      1.00000
      7       3.6629     -0.00527
      8       5.8403     -0.00000
      9       6.7118     -0.00000
     10       7.0158     -0.00000
     11       7.2227     -0.00000
     12       8.1969     -0.00000
     13       8.7776      0.00000
     14       9.3669      0.00000
     15       9.8119      0.00000
     16       9.9149      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0149      1.00000
      2      -6.0987      1.00000
      3      -4.6862      1.00000
      4      -2.7740      1.00000
      5      -0.3532      1.00000
      6       1.7849      1.00000
      7       2.4387      1.00000
      8       3.1912      0.69802
      9       4.4014     -0.00000
     10       5.5219     -0.00000
     11       6.1336     -0.00000
     12       7.4573     -0.00000
     13       8.0985     -0.00000
     14       8.4185     -0.00000
     15       8.7247      0.00000
     16       8.9270      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0149      1.00000
      2      -6.0987      1.00000
      3      -4.6863      1.00000
      4      -2.7740      1.00000
      5      -0.3532      1.00000
      6       1.7849      1.00000
      7       2.4387      1.00000
      8       3.1912      0.69824
      9       4.4014     -0.00000
     10       5.5219     -0.00000
     11       6.1336     -0.00000
     12       7.4573     -0.00000
     13       8.0971     -0.00000
     14       8.4254     -0.00000
     15       8.7218      0.00000
     16       8.9097      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0149      1.00000
      2      -6.0987      1.00000
      3      -4.6862      1.00000
      4      -2.7740      1.00000
      5      -0.3532      1.00000
      6       1.7849      1.00000
      7       2.4388      1.00000
      8       3.1912      0.69812
      9       4.4014     -0.00000
     10       5.5219     -0.00000
     11       6.1336     -0.00000
     12       7.4573     -0.00000
     13       8.1017     -0.00000
     14       8.4171     -0.00000
     15       8.7263      0.00000
     16       9.4933      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0149      1.00000
      2      -6.0987      1.00000
      3      -4.6862      1.00000
      4      -2.7740      1.00000
      5      -0.3532      1.00000
      6       1.7849      1.00000
      7       2.4387      1.00000
      8       3.1912      0.69801
      9       4.4014     -0.00000
     10       5.5219     -0.00000
     11       6.1336     -0.00000
     12       7.4573     -0.00000
     13       8.0940     -0.00000
     14       8.4167     -0.00000
     15       8.7184      0.00000
     16       8.9156      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0149      1.00000
      2      -6.0987      1.00000
      3      -4.6862      1.00000
      4      -2.7740      1.00000
      5      -0.3532      1.00000
      6       1.7849      1.00000
      7       2.4388      1.00000
      8       3.1912      0.69813
      9       4.4014     -0.00000
     10       5.5219     -0.00000
     11       6.1336     -0.00000
     12       7.4573     -0.00000
     13       8.0948     -0.00000
     14       8.4196     -0.00000
     15       8.7177      0.00000
     16       8.9184      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0149      1.00000
      2      -6.0987      1.00000
      3      -4.6863      1.00000
      4      -2.7740      1.00000
      5      -0.3532      1.00000
      6       1.7849      1.00000
      7       2.4387      1.00000
      8       3.1912      0.69826
      9       4.4014     -0.00000
     10       5.5219     -0.00000
     11       6.1336     -0.00000
     12       7.4573     -0.00000
     13       8.0982     -0.00000
     14       8.4192     -0.00000
     15       8.7256      0.00000
     16       8.9959      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5921      1.00000
      2      -3.6810      1.00000
      3      -2.2861      1.00000
      4      -1.5729      1.00000
      5      -0.8036      1.00000
      6      -0.3714      1.00000
      7       0.8680      1.00000
      8       2.3155      1.00000
      9       2.8489      1.00935
     10       4.7187     -0.00000
     11       5.0995     -0.00000
     12       6.8940     -0.00000
     13       7.4658     -0.00000
     14       7.7795     -0.00000
     15       8.4089     -0.00000
     16       9.3658      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5921      1.00000
      2      -3.6810      1.00000
      3      -2.2861      1.00000
      4      -1.5729      1.00000
      5      -0.8036      1.00000
      6      -0.3714      1.00000
      7       0.8680      1.00000
      8       2.3154      1.00000
      9       2.8489      1.00935
     10       4.7186     -0.00000
     11       5.0995     -0.00000
     12       6.8940     -0.00000
     13       7.4666     -0.00000
     14       7.7848     -0.00000
     15       8.4227     -0.00000
     16       9.7364      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5921      1.00000
      2      -3.6810      1.00000
      3      -2.2861      1.00000
      4      -1.5729      1.00000
      5      -0.8036      1.00000
      6      -0.3714      1.00000
      7       0.8680      1.00000
      8       2.3154      1.00000
      9       2.8489      1.00935
     10       4.7186     -0.00000
     11       5.0995     -0.00000
     12       6.8940     -0.00000
     13       7.4664     -0.00000
     14       7.7800     -0.00000
     15       8.4428     -0.00000
     16       9.4536      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5921      1.00000
      2      -3.6810      1.00000
      3      -2.2861      1.00000
      4      -1.5729      1.00000
      5      -0.8036      1.00000
      6      -0.3714      1.00000
      7       0.8680      1.00000
      8       2.3155      1.00000
      9       2.8489      1.00935
     10       4.7186     -0.00000
     11       5.0995     -0.00000
     12       6.8940     -0.00000
     13       7.4673     -0.00000
     14       7.7800     -0.00000
     15       8.4257     -0.00000
     16       9.6781      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5921      1.00000
      2      -3.6810      1.00000
      3      -2.2861      1.00000
      4      -1.5729      1.00000
      5      -0.8036      1.00000
      6      -0.3714      1.00000
      7       0.8680      1.00000
      8       2.3154      1.00000
      9       2.8489      1.00935
     10       4.7186     -0.00000
     11       5.0995     -0.00000
     12       6.8940     -0.00000
     13       7.4659     -0.00000
     14       7.7777     -0.00000
     15       8.4107     -0.00000
     16       9.7337      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5921      1.00000
      2      -3.6810      1.00000
      3      -2.2861      1.00000
      4      -1.5729      1.00000
      5      -0.8036      1.00000
      6      -0.3714      1.00000
      7       0.8680      1.00000
      8       2.3154      1.00000
      9       2.8489      1.00935
     10       4.7186     -0.00000
     11       5.0995     -0.00000
     12       6.8940     -0.00000
     13       7.4651     -0.00000
     14       7.7786     -0.00000
     15       8.4126     -0.00000
     16       9.3230      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3163      1.00000
      2      -6.4003      1.00000
      3      -4.9887      1.00000
      4      -3.0739      1.00000
      5      -0.6287      1.00000
      6       1.9714      1.00000
      7       4.2456     -0.00000
      8       4.6430     -0.00000
      9       5.2719     -0.00000
     10       5.5258     -0.00000
     11       6.0835     -0.00000
     12       6.5591     -0.00000
     13       7.1028     -0.00000
     14       7.8768     -0.00000
     15       8.4320     -0.00000
     16       8.8261      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3163      1.00000
      2      -6.4003      1.00000
      3      -4.9887      1.00000
      4      -3.0739      1.00000
      5      -0.6287      1.00000
      6       1.9714      1.00000
      7       4.2456     -0.00000
      8       4.6430     -0.00000
      9       5.2719     -0.00000
     10       5.5257     -0.00000
     11       6.0835     -0.00000
     12       6.5591     -0.00000
     13       7.1032     -0.00000
     14       7.9091     -0.00000
     15       8.4309     -0.00000
     16       8.9152      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3163      1.00000
      2      -6.4003      1.00000
      3      -4.9887      1.00000
      4      -3.0739      1.00000
      5      -0.6287      1.00000
      6       1.9714      1.00000
      7       4.2456     -0.00000
      8       4.6430     -0.00000
      9       5.2719     -0.00000
     10       5.5258     -0.00000
     11       6.0835     -0.00000
     12       6.5592     -0.00000
     13       7.1036     -0.00000
     14       7.8687     -0.00000
     15       8.4364     -0.00000
     16       8.7227      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1953      1.00000
      2      -4.2820      1.00000
      3      -2.8767      1.00000
      4      -0.9947      1.00000
      5       0.7397      1.00000
      6       1.2007      1.00000
      7       2.0345      1.00000
      8       3.2016      0.65444
      9       3.6797     -0.00395
     10       4.2511     -0.00000
     11       4.6842     -0.00000
     12       5.1543     -0.00000
     13       6.2128     -0.00000
     14       7.2932     -0.00000
     15       7.6411     -0.00000
     16       8.5480      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1953      1.00000
      2      -4.2820      1.00000
      3      -2.8767      1.00000
      4      -0.9947      1.00000
      5       0.7397      1.00000
      6       1.2007      1.00000
      7       2.0344      1.00000
      8       3.2016      0.65467
      9       3.6797     -0.00396
     10       4.2511     -0.00000
     11       4.6842     -0.00000
     12       5.1543     -0.00000
     13       6.2125     -0.00000
     14       7.2897     -0.00000
     15       7.6193     -0.00000
     16       7.9794     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1953      1.00000
      2      -4.2820      1.00000
      3      -2.8767      1.00000
      4      -0.9947      1.00000
      5       0.7397      1.00000
      6       1.2007      1.00000
      7       2.0345      1.00000
      8       3.2016      0.65448
      9       3.6797     -0.00395
     10       4.2511     -0.00000
     11       4.6843     -0.00000
     12       5.1544     -0.00000
     13       6.2130     -0.00000
     14       7.2970     -0.00000
     15       7.6222     -0.00000
     16       8.0169     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1953      1.00000
      2      -4.2820      1.00000
      3      -2.8767      1.00000
      4      -0.9947      1.00000
      5       0.7397      1.00000
      6       1.2007      1.00000
      7       2.0345      1.00000
      8       3.2016      0.65438
      9       3.6797     -0.00395
     10       4.2511     -0.00000
     11       4.6843     -0.00000
     12       5.1544     -0.00000
     13       6.2126     -0.00000
     14       7.2902     -0.00000
     15       7.6235     -0.00000
     16       7.9792     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1953      1.00000
      2      -4.2820      1.00000
      3      -2.8767      1.00000
      4      -0.9947      1.00000
      5       0.7397      1.00000
      6       1.2007      1.00000
      7       2.0345      1.00000
      8       3.2016      0.65451
      9       3.6797     -0.00395
     10       4.2511     -0.00000
     11       4.6842     -0.00000
     12       5.1543     -0.00000
     13       6.2130     -0.00000
     14       7.2913     -0.00000
     15       7.6183     -0.00000
     16       7.9796     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1953      1.00000
      2      -4.2820      1.00000
      3      -2.8767      1.00000
      4      -0.9947      1.00000
      5       0.7397      1.00000
      6       1.2007      1.00000
      7       2.0344      1.00000
      8       3.2016      0.65468
      9       3.6797     -0.00396
     10       4.2511     -0.00000
     11       4.6843     -0.00000
     12       5.1544     -0.00000
     13       6.2125     -0.00000
     14       7.2999     -0.00000
     15       7.6349     -0.00000
     16       7.9848     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4839      1.00000
      2      -2.4455      1.00000
      3      -1.5770      1.00000
      4      -1.5692      1.00000
      5      -0.4399      1.00000
      6      -0.0278      1.00000
      7       1.5197      1.00000
      8       2.2106      1.00000
      9       3.3275      0.16409
     10       3.6703     -0.00468
     11       4.4264     -0.00000
     12       5.1144     -0.00000
     13       6.0594     -0.00000
     14       6.6806     -0.00000
     15       6.9383     -0.00000
     16       7.6674     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4839      1.00000
      2      -2.4455      1.00000
      3      -1.5770      1.00000
      4      -1.5692      1.00000
      5      -0.4398      1.00000
      6      -0.0278      1.00000
      7       1.5197      1.00000
      8       2.2106      1.00000
      9       3.3275      0.16422
     10       3.6703     -0.00469
     11       4.4264     -0.00000
     12       5.1145     -0.00000
     13       6.0594     -0.00000
     14       6.6805     -0.00000
     15       6.9384     -0.00000
     16       7.6669     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4839      1.00000
      2      -2.4455      1.00000
      3      -1.5770      1.00000
      4      -1.5692      1.00000
      5      -0.4399      1.00000
      6      -0.0278      1.00000
      7       1.5197      1.00000
      8       2.2106      1.00000
      9       3.3275      0.16411
     10       3.6703     -0.00468
     11       4.4264     -0.00000
     12       5.1144     -0.00000
     13       6.0598     -0.00000
     14       6.6808     -0.00000
     15       6.9388     -0.00000
     16       7.6726     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7616      1.00000
      2      -1.8650      1.00000
      3      -0.5151      1.00000
      4       0.2158      1.00000
      5       0.2678      1.00000
      6       0.8821      1.00000
      7       1.0628      1.00000
      8       1.3777      1.00000
      9       2.5240      1.00000
     10       2.5350      1.00000
     11       4.4434     -0.00000
     12       4.4506     -0.00000
     13       5.0738     -0.00000
     14       6.4739     -0.00000
     15       7.0115     -0.00000
     16       7.1281     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7616      1.00000
      2      -1.8650      1.00000
      3      -0.5151      1.00000
      4       0.2158      1.00000
      5       0.2678      1.00000
      6       0.8821      1.00000
      7       1.0628      1.00000
      8       1.3778      1.00000
      9       2.5240      1.00000
     10       2.5350      1.00000
     11       4.4434     -0.00000
     12       4.4505     -0.00000
     13       5.0736     -0.00000
     14       6.4655     -0.00000
     15       6.9993     -0.00000
     16       7.0160     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7616      1.00000
      2      -1.8650      1.00000
      3      -0.5151      1.00000
      4       0.2159      1.00000
      5       0.2678      1.00000
      6       0.8820      1.00000
      7       1.0628      1.00000
      8       1.3777      1.00000
      9       2.5240      1.00000
     10       2.5350      1.00000
     11       4.4434     -0.00000
     12       4.4505     -0.00000
     13       5.0735     -0.00000
     14       6.4654     -0.00000
     15       6.9934     -0.00000
     16       7.0191     -0.00000
 Fermi energy:         3.2373077943

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9294      1.00000
      2     -10.0162      1.00000
      3      -8.6166      1.00000
      4      -6.7209      1.00000
      5      -4.3055      1.00000
      6      -1.5560      1.00000
      7       1.6520      1.00000
      8       4.6687     -0.00000
      9       5.4062     -0.00000
     10       7.9306     -0.00000
     11       8.0071     -0.00000
     12      11.8984      0.00000
     13      12.2008      0.00000
     14      16.0496      0.00000
     15      16.2230      0.00000
     16      16.9469      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6290      1.00000
      2      -9.7154      1.00000
      3      -8.3146      1.00000
      4      -6.4162      1.00000
      5      -3.9938      1.00000
      6      -1.2517      1.00000
      7       1.9607      1.00000
      8       4.9317     -0.00000
      9       5.6573     -0.00000
     10       8.1713     -0.00000
     11       8.2436     -0.00000
     12      12.0193      0.00000
     13      12.2957      0.00000
     14      12.4588      0.00000
     15      13.2235      0.00000
     16      14.1319      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6290      1.00000
      2      -9.7154      1.00000
      3      -8.3146      1.00000
      4      -6.4162      1.00000
      5      -3.9938      1.00000
      6      -1.2517      1.00000
      7       1.9607      1.00000
      8       4.9317     -0.00000
      9       5.6573     -0.00000
     10       8.1713     -0.00000
     11       8.2436     -0.00000
     12      12.0196      0.00000
     13      12.2950      0.00000
     14      12.4587      0.00000
     15      13.2223      0.00000
     16      13.9950      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6290      1.00000
      2      -9.7154      1.00000
      3      -8.3146      1.00000
      4      -6.4162      1.00000
      5      -3.9938      1.00000
      6      -1.2517      1.00000
      7       1.9607      1.00000
      8       4.9317     -0.00000
      9       5.6573     -0.00000
     10       8.1713     -0.00000
     11       8.2436     -0.00000
     12      12.0195      0.00000
     13      12.2952      0.00000
     14      12.4590      0.00000
     15      13.2316      0.00000
     16      14.1472      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7273      1.00000
      2      -8.8129      1.00000
      3      -7.4082      1.00000
      4      -5.5026      1.00000
      5      -3.0620      1.00000
      6      -0.3424      1.00000
      7       2.8519      1.00989
      8       5.6669     -0.00000
      9       6.3940     -0.00000
     10       7.9779     -0.00000
     11       8.7231      0.00000
     12       8.9232      0.00000
     13       9.3322      0.00000
     14      10.0467      0.00000
     15      12.1864      0.00000
     16      12.6815      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7273      1.00000
      2      -8.8129      1.00000
      3      -7.4082      1.00000
      4      -5.5026      1.00000
      5      -3.0620      1.00000
      6      -0.3424      1.00000
      7       2.8519      1.00989
      8       5.6669     -0.00000
      9       6.3940     -0.00000
     10       7.9779     -0.00000
     11       8.7231      0.00000
     12       8.9232      0.00000
     13       9.3317      0.00000
     14      10.0470      0.00000
     15      11.5897      0.00000
     16      12.7389      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7273      1.00000
      2      -8.8129      1.00000
      3      -7.4082      1.00000
      4      -5.5026      1.00000
      5      -3.0620      1.00000
      6      -0.3424      1.00000
      7       2.8519      1.00989
      8       5.6669     -0.00000
      9       6.3940     -0.00000
     10       7.9779     -0.00000
     11       8.7231      0.00000
     12       8.9247      0.00000
     13       9.3340      0.00000
     14      10.0492      0.00000
     15      11.6151      0.00000
     16      12.6487      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2224      1.00000
      2      -7.3066      1.00000
      3      -5.8962      1.00000
      4      -3.9827      1.00000
      5      -1.5297      1.00000
      6       1.1233      1.00000
      7       3.5404     -0.02740
      8       4.4143     -0.00000
      9       5.0041     -0.00000
     10       6.0554     -0.00000
     11       7.1238     -0.00000
     12       7.6827     -0.00000
     13       7.8389     -0.00000
     14       9.7841      0.00000
     15      10.1333      0.00000
     16      10.3898      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2224      1.00000
      2      -7.3066      1.00000
      3      -5.8962      1.00000
      4      -3.9827      1.00000
      5      -1.5297      1.00000
      6       1.1233      1.00000
      7       3.5404     -0.02740
      8       4.4144     -0.00000
      9       5.0041     -0.00000
     10       6.0554     -0.00000
     11       7.1238     -0.00000
     12       7.6827     -0.00000
     13       7.8389     -0.00000
     14       9.7839      0.00000
     15      10.1334      0.00000
     16      10.3908      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2224      1.00000
      2      -7.3066      1.00000
      3      -5.8962      1.00000
      4      -3.9827      1.00000
      5      -1.5297      1.00000
      6       1.1233      1.00000
      7       3.5404     -0.02740
      8       4.4143     -0.00000
      9       5.0041     -0.00000
     10       6.0554     -0.00000
     11       7.1238     -0.00000
     12       7.6827     -0.00000
     13       7.8389     -0.00000
     14       9.7862      0.00000
     15      10.1346      0.00000
     16      10.3947      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1086      1.00000
      2      -5.1927      1.00000
      3      -3.7808      1.00000
      4      -1.8870      1.00000
      5      -0.1564      1.00000
      6       0.3362      1.00000
      7       1.1881      1.00000
      8       2.4396      1.00000
      9       3.4013      0.00655
     10       4.2176     -0.00000
     11       6.2645     -0.00000
     12       6.6006     -0.00000
     13       8.6285     -0.00000
     14       9.0486      0.00000
     15       9.4160      0.00000
     16      10.8783      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1086      1.00000
      2      -5.1927      1.00000
      3      -3.7808      1.00000
      4      -1.8870      1.00000
      5      -0.1564      1.00000
      6       0.3362      1.00000
      7       1.1881      1.00000
      8       2.4396      1.00000
      9       3.4013      0.00657
     10       4.2176     -0.00000
     11       6.2645     -0.00000
     12       6.6006     -0.00000
     13       8.6293     -0.00000
     14       9.0478      0.00000
     15       9.4160      0.00000
     16      10.8313      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1086      1.00000
      2      -5.1927      1.00000
      3      -3.7808      1.00000
      4      -1.8870      1.00000
      5      -0.1564      1.00000
      6       0.3362      1.00000
      7       1.1881      1.00000
      8       2.4396      1.00000
      9       3.4013      0.00658
     10       4.2176     -0.00000
     11       6.2645     -0.00000
     12       6.6006     -0.00000
     13       8.6290     -0.00000
     14       9.0460      0.00000
     15       9.4148      0.00000
     16      10.7135      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4002      1.00000
      2      -3.3659      1.00000
      3      -2.4919      1.00000
      4      -2.4735      1.00000
      5      -1.3227      1.00000
      6      -0.9102      1.00000
      7       0.6618      1.00000
      8       1.3767      1.00000
      9       3.4175     -0.01071
     10       3.5239     -0.03079
     11       5.7098     -0.00000
     12       6.0424     -0.00000
     13       8.4264     -0.00000
     14       8.8914      0.00000
     15      10.6093      0.00000
     16      11.4990      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4002      1.00000
      2      -3.3659      1.00000
      3      -2.4919      1.00000
      4      -2.4735      1.00000
      5      -1.3227      1.00000
      6      -0.9102      1.00000
      7       0.6618      1.00000
      8       1.3768      1.00000
      9       3.4175     -0.01071
     10       3.5239     -0.03079
     11       5.7098     -0.00000
     12       6.0424     -0.00000
     13       8.4272     -0.00000
     14       8.8983      0.00000
     15      10.5579      0.00000
     16      11.2008      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4002      1.00000
      2      -3.3659      1.00000
      3      -2.4918      1.00000
      4      -2.4735      1.00000
      5      -1.3227      1.00000
      6      -0.9102      1.00000
      7       0.6618      1.00000
      8       1.3767      1.00000
      9       3.4175     -0.01074
     10       3.5239     -0.03079
     11       5.7098     -0.00000
     12       6.0424     -0.00000
     13       8.4263     -0.00000
     14       8.8885      0.00000
     15      10.6875      0.00000
     16      11.2955      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0280      1.00000
      2      -9.1138      1.00000
      3      -7.7104      1.00000
      4      -5.8071      1.00000
      5      -3.3720      1.00000
      6      -0.6445      1.00000
      7       2.5626      1.00001
      8       5.4413     -0.00000
      9       6.1548     -0.00000
     10       8.6160     -0.00000
     11       8.6480     -0.00000
     12      10.4551      0.00000
     13      10.5065      0.00000
     14      10.9901      0.00000
     15      11.1490      0.00000
     16      12.0713      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0280      1.00000
      2      -9.1138      1.00000
      3      -7.7104      1.00000
      4      -5.8071      1.00000
      5      -3.3720      1.00000
      6      -0.6445      1.00000
      7       2.5626      1.00001
      8       5.4413     -0.00000
      9       6.1548     -0.00000
     10       8.6160     -0.00000
     11       8.6480     -0.00000
     12      10.4676      0.00000
     13      10.5080      0.00000
     14      11.0534      0.00000
     15      11.1413      0.00000
     16      12.2690      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0280      1.00000
      2      -9.1138      1.00000
      3      -7.7104      1.00000
      4      -5.8071      1.00000
      5      -3.3720      1.00000
      6      -0.6445      1.00000
      7       2.5626      1.00001
      8       5.4413     -0.00000
      9       6.1548     -0.00000
     10       8.6160     -0.00000
     11       8.6480     -0.00000
     12      10.4567      0.00000
     13      10.5056      0.00000
     14      10.9903      0.00000
     15      11.1463      0.00000
     16      12.2977      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8246      1.00000
      2      -7.9093      1.00000
      3      -6.5012      1.00000
      4      -4.5899      1.00000
      5      -2.1376      1.00000
      6       0.5539      1.00000
      7       3.6629     -0.00527
      8       5.8403     -0.00000
      9       6.7118     -0.00000
     10       7.0158     -0.00000
     11       7.2226     -0.00000
     12       8.1958     -0.00000
     13       8.7756      0.00000
     14       9.3757      0.00000
     15       9.8173      0.00000
     16       9.9771      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8246      1.00000
      2      -7.9093      1.00000
      3      -6.5012      1.00000
      4      -4.5899      1.00000
      5      -2.1376      1.00000
      6       0.5539      1.00000
      7       3.6629     -0.00527
      8       5.8403     -0.00000
      9       6.7118     -0.00000
     10       7.0158     -0.00000
     11       7.2227     -0.00000
     12       8.1967     -0.00000
     13       8.7790      0.00000
     14       9.4191      0.00000
     15       9.8146      0.00000
     16       9.9751      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8246      1.00000
      2      -7.9093      1.00000
      3      -6.5012      1.00000
      4      -4.5899      1.00000
      5      -2.1376      1.00000
      6       0.5539      1.00000
      7       3.6629     -0.00527
      8       5.8403     -0.00000
      9       6.7118     -0.00000
     10       7.0158     -0.00000
     11       7.2226     -0.00000
     12       8.1956     -0.00000
     13       8.7736      0.00000
     14       9.4219      0.00000
     15       9.8152      0.00000
     16       9.9770      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8246      1.00000
      2      -7.9093      1.00000
      3      -6.5012      1.00000
      4      -4.5899      1.00000
      5      -2.1376      1.00000
      6       0.5539      1.00000
      7       3.6629     -0.00527
      8       5.8403     -0.00000
      9       6.7118     -0.00000
     10       7.0158     -0.00000
     11       7.2227     -0.00000
     12       8.1966     -0.00000
     13       8.7866      0.00000
     14       9.3848      0.00000
     15       9.8142      0.00000
     16       9.9823      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8246      1.00000
      2      -7.9093      1.00000
      3      -6.5012      1.00000
      4      -4.5899      1.00000
      5      -2.1376      1.00000
      6       0.5539      1.00000
      7       3.6629     -0.00527
      8       5.8403     -0.00000
      9       6.7118     -0.00000
     10       7.0158     -0.00000
     11       7.2226     -0.00000
     12       8.1957     -0.00000
     13       8.7747      0.00000
     14       9.3672      0.00000
     15       9.8077      0.00000
     16       9.9787      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8246      1.00000
      2      -7.9093      1.00000
      3      -6.5012      1.00000
      4      -4.5899      1.00000
      5      -2.1376      1.00000
      6       0.5539      1.00000
      7       3.6629     -0.00527
      8       5.8403     -0.00000
      9       6.7118     -0.00000
     10       7.0158     -0.00000
     11       7.2226     -0.00000
     12       8.1957     -0.00000
     13       8.7757      0.00000
     14       9.3902      0.00000
     15       9.8205      0.00000
     16       9.9697      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0149      1.00000
      2      -6.0987      1.00000
      3      -4.6863      1.00000
      4      -2.7740      1.00000
      5      -0.3532      1.00000
      6       1.7849      1.00000
      7       2.4387      1.00000
      8       3.1912      0.69836
      9       4.4014     -0.00000
     10       5.5219     -0.00000
     11       6.1336     -0.00000
     12       7.4573     -0.00000
     13       8.0946     -0.00000
     14       8.4155     -0.00000
     15       8.7231      0.00000
     16       8.9087      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0149      1.00000
      2      -6.0987      1.00000
      3      -4.6862      1.00000
      4      -2.7740      1.00000
      5      -0.3533      1.00000
      6       1.7849      1.00000
      7       2.4387      1.00000
      8       3.1912      0.69814
      9       4.4014     -0.00000
     10       5.5219     -0.00000
     11       6.1336     -0.00000
     12       7.4573     -0.00000
     13       8.0939     -0.00000
     14       8.4139     -0.00000
     15       8.7228      0.00000
     16       8.9217      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0149      1.00000
      2      -6.0987      1.00000
      3      -4.6862      1.00000
      4      -2.7740      1.00000
      5      -0.3532      1.00000
      6       1.7849      1.00000
      7       2.4387      1.00000
      8       3.1912      0.69823
      9       4.4014     -0.00000
     10       5.5219     -0.00000
     11       6.1336     -0.00000
     12       7.4573     -0.00000
     13       8.0955     -0.00000
     14       8.4291     -0.00000
     15       8.7220      0.00000
     16       8.9462      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0149      1.00000
      2      -6.0987      1.00000
      3      -4.6863      1.00000
      4      -2.7740      1.00000
      5      -0.3532      1.00000
      6       1.7849      1.00000
      7       2.4387      1.00000
      8       3.1911      0.69837
      9       4.4014     -0.00000
     10       5.5219     -0.00000
     11       6.1336     -0.00000
     12       7.4573     -0.00000
     13       8.0949     -0.00000
     14       8.4179     -0.00000
     15       8.7193      0.00000
     16       8.9159      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0149      1.00000
      2      -6.0987      1.00000
      3      -4.6862      1.00000
      4      -2.7740      1.00000
      5      -0.3532      1.00000
      6       1.7849      1.00000
      7       2.4387      1.00000
      8       3.1912      0.69824
      9       4.4014     -0.00000
     10       5.5219     -0.00000
     11       6.1336     -0.00000
     12       7.4573     -0.00000
     13       8.1002     -0.00000
     14       8.4164     -0.00000
     15       8.7167      0.00000
     16       8.9096      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0149      1.00000
      2      -6.0987      1.00000
      3      -4.6862      1.00000
      4      -2.7740      1.00000
      5      -0.3533      1.00000
      6       1.7849      1.00000
      7       2.4387      1.00000
      8       3.1912      0.69815
      9       4.4014     -0.00000
     10       5.5219     -0.00000
     11       6.1336     -0.00000
     12       7.4573     -0.00000
     13       8.1019     -0.00000
     14       8.4214     -0.00000
     15       8.7284      0.00000
     16       9.4908      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5921      1.00000
      2      -3.6810      1.00000
      3      -2.2861      1.00000
      4      -1.5729      1.00000
      5      -0.8036      1.00000
      6      -0.3714      1.00000
      7       0.8680      1.00000
      8       2.3154      1.00000
      9       2.8489      1.00935
     10       4.7186     -0.00000
     11       5.0995     -0.00000
     12       6.8940     -0.00000
     13       7.4652     -0.00000
     14       7.7787     -0.00000
     15       8.4090     -0.00000
     16       9.3758      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5921      1.00000
      2      -3.6810      1.00000
      3      -2.2861      1.00000
      4      -1.5729      1.00000
      5      -0.8036      1.00000
      6      -0.3714      1.00000
      7       0.8680      1.00000
      8       2.3154      1.00000
      9       2.8489      1.00935
     10       4.7186     -0.00000
     11       5.0995     -0.00000
     12       6.8940     -0.00000
     13       7.4657     -0.00000
     14       7.7783     -0.00000
     15       8.4132     -0.00000
     16       9.4772      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5921      1.00000
      2      -3.6810      1.00000
      3      -2.2861      1.00000
      4      -1.5729      1.00000
      5      -0.8035      1.00000
      6      -0.3714      1.00000
      7       0.8680      1.00000
      8       2.3154      1.00000
      9       2.8489      1.00935
     10       4.7186     -0.00000
     11       5.0995     -0.00000
     12       6.8940     -0.00000
     13       7.4650     -0.00000
     14       7.7777     -0.00000
     15       8.4140     -0.00000
     16       9.5948      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5921      1.00000
      2      -3.6810      1.00000
      3      -2.2861      1.00000
      4      -1.5729      1.00000
      5      -0.8036      1.00000
      6      -0.3714      1.00000
      7       0.8680      1.00000
      8       2.3154      1.00000
      9       2.8489      1.00935
     10       4.7186     -0.00000
     11       5.0995     -0.00000
     12       6.8940     -0.00000
     13       7.4651     -0.00000
     14       7.7777     -0.00000
     15       8.4102     -0.00000
     16       9.3208      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5921      1.00000
      2      -3.6810      1.00000
      3      -2.2861      1.00000
      4      -1.5729      1.00000
      5      -0.8035      1.00000
      6      -0.3714      1.00000
      7       0.8680      1.00000
      8       2.3154      1.00000
      9       2.8489      1.00935
     10       4.7186     -0.00000
     11       5.0995     -0.00000
     12       6.8940     -0.00000
     13       7.4656     -0.00000
     14       7.7779     -0.00000
     15       8.4153     -0.00000
     16       9.3468      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5921      1.00000
      2      -3.6810      1.00000
      3      -2.2861      1.00000
      4      -1.5729      1.00000
      5      -0.8036      1.00000
      6      -0.3714      1.00000
      7       0.8680      1.00000
      8       2.3154      1.00000
      9       2.8489      1.00935
     10       4.7186     -0.00000
     11       5.0995     -0.00000
     12       6.8940     -0.00000
     13       7.4651     -0.00000
     14       7.7784     -0.00000
     15       8.4266     -0.00000
     16       9.9866      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3163      1.00000
      2      -6.4003      1.00000
      3      -4.9887      1.00000
      4      -3.0739      1.00000
      5      -0.6287      1.00000
      6       1.9714      1.00000
      7       4.2457     -0.00000
      8       4.6430     -0.00000
      9       5.2719     -0.00000
     10       5.5258     -0.00000
     11       6.0835     -0.00000
     12       6.5591     -0.00000
     13       7.1027     -0.00000
     14       7.8949     -0.00000
     15       8.4334     -0.00000
     16       8.9210      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3163      1.00000
      2      -6.4003      1.00000
      3      -4.9887      1.00000
      4      -3.0739      1.00000
      5      -0.6287      1.00000
      6       1.9714      1.00000
      7       4.2456     -0.00000
      8       4.6430     -0.00000
      9       5.2719     -0.00000
     10       5.5258     -0.00000
     11       6.0835     -0.00000
     12       6.5591     -0.00000
     13       7.1032     -0.00000
     14       7.8808     -0.00000
     15       8.4321     -0.00000
     16       8.7952      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3163      1.00000
      2      -6.4003      1.00000
      3      -4.9887      1.00000
      4      -3.0739      1.00000
      5      -0.6287      1.00000
      6       1.9714      1.00000
      7       4.2457     -0.00000
      8       4.6430     -0.00000
      9       5.2719     -0.00000
     10       5.5258     -0.00000
     11       6.0835     -0.00000
     12       6.5591     -0.00000
     13       7.1047     -0.00000
     14       7.8853     -0.00000
     15       8.4304     -0.00000
     16       8.9398      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1953      1.00000
      2      -4.2820      1.00000
      3      -2.8767      1.00000
      4      -0.9947      1.00000
      5       0.7397      1.00000
      6       1.2007      1.00000
      7       2.0344      1.00000
      8       3.2016      0.65462
      9       3.6797     -0.00395
     10       4.2511     -0.00000
     11       4.6843     -0.00000
     12       5.1543     -0.00000
     13       6.2124     -0.00000
     14       7.2916     -0.00000
     15       7.6197     -0.00000
     16       7.9799     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1953      1.00000
      2      -4.2820      1.00000
      3      -2.8767      1.00000
      4      -0.9947      1.00000
      5       0.7397      1.00000
      6       1.2007      1.00000
      7       2.0345      1.00000
      8       3.2016      0.65436
      9       3.6797     -0.00395
     10       4.2511     -0.00000
     11       4.6842     -0.00000
     12       5.1543     -0.00000
     13       6.2124     -0.00000
     14       7.2906     -0.00000
     15       7.6274     -0.00000
     16       7.9837     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1953      1.00000
      2      -4.2820      1.00000
      3      -2.8767      1.00000
      4      -0.9947      1.00000
      5       0.7397      1.00000
      6       1.2007      1.00000
      7       2.0344      1.00000
      8       3.2016      0.65452
      9       3.6797     -0.00395
     10       4.2511     -0.00000
     11       4.6842     -0.00000
     12       5.1543     -0.00000
     13       6.2124     -0.00000
     14       7.2899     -0.00000
     15       7.6194     -0.00000
     16       7.9806     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1953      1.00000
      2      -4.2820      1.00000
      3      -2.8767      1.00000
      4      -0.9947      1.00000
      5       0.7397      1.00000
      6       1.2007      1.00000
      7       2.0344      1.00000
      8       3.2016      0.65467
      9       3.6797     -0.00395
     10       4.2511     -0.00000
     11       4.6842     -0.00000
     12       5.1543     -0.00000
     13       6.2124     -0.00000
     14       7.2914     -0.00000
     15       7.6188     -0.00000
     16       7.9819     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1953      1.00000
      2      -4.2820      1.00000
      3      -2.8767      1.00000
      4      -0.9947      1.00000
      5       0.7397      1.00000
      6       1.2007      1.00000
      7       2.0344      1.00000
      8       3.2016      0.65451
      9       3.6797     -0.00395
     10       4.2511     -0.00000
     11       4.6843     -0.00000
     12       5.1544     -0.00000
     13       6.2124     -0.00000
     14       7.2899     -0.00000
     15       7.6191     -0.00000
     16       7.9810     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1953      1.00000
      2      -4.2820      1.00000
      3      -2.8767      1.00000
      4      -0.9947      1.00000
      5       0.7397      1.00000
      6       1.2007      1.00000
      7       2.0345      1.00000
      8       3.2016      0.65438
      9       3.6797     -0.00395
     10       4.2511     -0.00000
     11       4.6842     -0.00000
     12       5.1543     -0.00000
     13       6.2124     -0.00000
     14       7.2917     -0.00000
     15       7.6198     -0.00000
     16       7.9825     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4839      1.00000
      2      -2.4455      1.00000
      3      -1.5770      1.00000
      4      -1.5692      1.00000
      5      -0.4399      1.00000
      6      -0.0278      1.00000
      7       1.5197      1.00000
      8       2.2106      1.00000
      9       3.3275      0.16400
     10       3.6703     -0.00468
     11       4.4264     -0.00000
     12       5.1144     -0.00000
     13       6.0594     -0.00000
     14       6.6805     -0.00000
     15       6.9383     -0.00000
     16       7.6689     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4839      1.00000
      2      -2.4455      1.00000
      3      -1.5769      1.00000
      4      -1.5692      1.00000
      5      -0.4399      1.00000
      6      -0.0278      1.00000
      7       1.5197      1.00000
      8       2.2106      1.00000
      9       3.3275      0.16395
     10       3.6703     -0.00468
     11       4.4264     -0.00000
     12       5.1144     -0.00000
     13       6.0594     -0.00000
     14       6.6819     -0.00000
     15       6.9442     -0.00000
     16       7.7478     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4839      1.00000
      2      -2.4455      1.00000
      3      -1.5770      1.00000
      4      -1.5692      1.00000
      5      -0.4398      1.00000
      6      -0.0278      1.00000
      7       1.5197      1.00000
      8       2.2106      1.00000
      9       3.3275      0.16402
     10       3.6703     -0.00468
     11       4.4264     -0.00000
     12       5.1144     -0.00000
     13       6.0597     -0.00000
     14       6.6805     -0.00000
     15       6.9383     -0.00000
     16       7.6669     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7616      1.00000
      2      -1.8650      1.00000
      3      -0.5151      1.00000
      4       0.2159      1.00000
      5       0.2678      1.00000
      6       0.8821      1.00000
      7       1.0628      1.00000
      8       1.3778      1.00000
      9       2.5240      1.00000
     10       2.5350      1.00000
     11       4.4434     -0.00000
     12       4.4505     -0.00000
     13       5.0736     -0.00000
     14       6.4655     -0.00000
     15       6.9938     -0.00000
     16       7.0193     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7616      1.00000
      2      -1.8650      1.00000
      3      -0.5151      1.00000
      4       0.2159      1.00000
      5       0.2678      1.00000
      6       0.8821      1.00000
      7       1.0628      1.00000
      8       1.3778      1.00000
      9       2.5240      1.00000
     10       2.5350      1.00000
     11       4.4434     -0.00000
     12       4.4505     -0.00000
     13       5.0735     -0.00000
     14       6.4654     -0.00000
     15       6.9933     -0.00000
     16       7.0192     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7616      1.00000
      2      -1.8650      1.00000
      3      -0.5151      1.00000
      4       0.2159      1.00000
      5       0.2678      1.00000
      6       0.8821      1.00000
      7       1.0628      1.00000
      8       1.3778      1.00000
      9       2.5240      1.00000
     10       2.5350      1.00000
     11       4.4434     -0.00000
     12       4.4505     -0.00000
     13       5.0735     -0.00000
     14       6.4653     -0.00000
     15       6.9932     -0.00000
     16       7.0190     -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
  8.062  13.763   0.000  -0.002  -0.000   0.000  -0.006   0.000
 13.763  23.487   0.000  -0.003  -0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.768   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.763  23.487  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.527 -62.763  -0.000  -0.019   0.000   0.000  -0.032  -0.000
-62.763  33.518   0.000   0.001  -0.000  -0.000   0.018   0.000
 -0.000   0.000   2.101   0.000  -0.000  -0.326  -0.000   0.000
 -0.019   0.001   0.000   1.642   0.000  -0.000  -0.253  -0.000
  0.000  -0.000  -0.000   0.000   2.101   0.000  -0.000  -0.326
  0.000  -0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.032   0.018  -0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.2655: real time    202.6756
    FORNL :  cpu time      0.4491: real time      0.4542
    FORCOR:  cpu time      1.9495: real time      1.9601
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.180E-04 0.155E-04 0.183E+03   0.470E-13 0.284E-13 -.182E+03   -.174E-04 -.180E-04 -.131E+01
   0.176E-04 -.203E-04 0.913E+02   -.443E-14 -.159E-14 -.914E+02   -.178E-04 0.230E-04 0.131E+00
   -.846E-05 -.149E-04 -.833E-01   -.141E-12 -.809E-13 0.817E-01   0.100E-04 0.151E-04 0.971E-03
   -.122E-04 0.452E-05 -.914E+02   0.137E-12 0.841E-13 0.915E+02   0.130E-04 -.557E-05 -.997E-01
   -.221E-04 -.244E-04 -.183E+03   -.489E-13 -.269E-13 0.181E+03   0.208E-04 0.294E-04 0.128E+01
 -----------------------------------------------------------------------------------------------
   -.702E-05 -.416E-04 -.846E-02   -.971E-14 0.313E-14 -.284E-13   0.860E-05 0.439E-04 0.274E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000003     -0.130193
      0.00000      0.00000      2.33502        -0.000001      0.000001      0.034958
      1.42873      0.82488      4.66620         0.000001     -0.000001      0.000613
      2.85746      1.64976      6.99742         0.000001     -0.000001     -0.011313
      0.00000      0.00000      9.33922        -0.000001      0.000004      0.105935
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000004     -0.006002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89470535 eV

  energy  without entropy=      -13.88707316  energy(sigma->0) =      -13.89216129
 
 d Force = 0.9587984E-03[ 0.809E-03, 0.111E-02]  d Energy = 0.1010232E-02-0.514E-04
 d Force = 0.8860242E+00[ 0.885E+00, 0.887E+00]  d Ewald  = 0.8860245E+00-0.298E-06


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


    POTLOK:  cpu time      1.9562: real time      1.9668


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.607E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.0614
 eigenvalue spectrum of G is  3.0614


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


    WAVPRE:  cpu time      0.0060: real time      0.0571
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0673: real time      0.0676
    POTLOK:  cpu time      1.9544: real time      1.9652
    EDDIAG:  cpu time    277.3293: real time    279.6083
    CHARGE:  cpu time      0.2001: real time      0.2018
 writing wavefunctions
     LOOP+:  cpu time   3307.7524: real time   3335.3409


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


    POTLOK:  cpu time      0.7237: real time      0.7306
    SETDIJ:  cpu time      1.2356: real time      1.2408
    TRIAL :  cpu time    279.5317: real time    281.8442
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2015: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    281.7028: real time    284.0301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4535958E-02  (-0.3720880E-02)
 number of electron      15.0000000 magnetization      -0.0000095
 augmentation part       -0.0022615 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.52239564
  -Hartree energ DENC   =      -702.57490440
  -exchange      EXHF   =        33.27712513
  -V(xc)+E(xc)   XCENC  =       -83.54163502
  PAW double counting   =    102739.11446009  -102638.16112702
  entropy T*S    EENTRO =        -0.00887413
  eigenvalues    EBANDS =       -34.09902986
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89016069 eV

  energy without entropy =      -13.88128656  energy(sigma->0) =      -13.88720265
  exchange ACFDT corr.  =        -0.00950408  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7271
    SETDIJ:  cpu time      1.2339: real time      1.2391
    TRIAL :  cpu time    279.4650: real time    281.7659
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2003: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    281.6243: real time    283.9375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2778477E-02  (-0.2446485E-02)
 number of electron      15.0000000 magnetization      -0.0000105
 augmentation part       -0.0022528 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.52239564
  -Hartree energ DENC   =      -701.67226942
  -exchange      EXHF   =        33.27204014
  -V(xc)+E(xc)   XCENC  =       -83.54353546
  PAW double counting   =    102728.82922227  -102627.87574289
  entropy T*S    EENTRO =        -0.00897779
  eigenvalues    EBANDS =       -34.99755956
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89293917 eV

  energy without entropy =      -13.88396138  energy(sigma->0) =      -13.88994657
  exchange ACFDT corr.  =        -0.00957268  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7271
    SETDIJ:  cpu time      1.2438: real time      1.2490
    TRIAL :  cpu time    280.1878: real time    282.4897
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2016: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    282.3586: real time    284.6730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1653518E-02  (-0.1061588E-02)
 number of electron      15.0000000 magnetization      -0.0000112
 augmentation part       -0.0022508 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.52239564
  -Hartree energ DENC   =      -701.17395629
  -exchange      EXHF   =        33.26782123
  -V(xc)+E(xc)   XCENC  =       -83.54510145
  PAW double counting   =    102713.73884711  -102612.78530397
  entropy T*S    EENTRO =        -0.00907143
  eigenvalues    EBANDS =       -35.49170141
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89459269 eV

  energy without entropy =      -13.88552125  energy(sigma->0) =      -13.89156888
  exchange ACFDT corr.  =        -0.00960842  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7276
    SETDIJ:  cpu time      1.2333: real time      1.2385
    TRIAL :  cpu time    280.5243: real time    282.8338
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    282.6851: real time    285.0070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6755228E-03  (-0.5286878E-03)
 number of electron      15.0000000 magnetization      -0.0000116
 augmentation part       -0.0022583 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.52239564
  -Hartree energ DENC   =      -701.25927380
  -exchange      EXHF   =        33.26664793
  -V(xc)+E(xc)   XCENC  =       -83.54557431
  PAW double counting   =    102700.38042383  -102599.42695634
  entropy T*S    EENTRO =        -0.00908926
  eigenvalues    EBANDS =       -35.40524396
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89526821 eV

  energy without entropy =      -13.88617895  energy(sigma->0) =      -13.89223846
  exchange ACFDT corr.  =        -0.00967229  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7275
    SETDIJ:  cpu time      1.2337: real time      1.2388
    TRIAL :  cpu time    280.4032: real time    282.7086
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    282.5637: real time    284.8814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3781372E-03  (-0.3666023E-03)
 number of electron      15.0000000 magnetization      -0.0000120
 augmentation part       -0.0022685 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.52239564
  -Hartree energ DENC   =      -701.41552583
  -exchange      EXHF   =        33.26724703
  -V(xc)+E(xc)   XCENC  =       -83.54542625
  PAW double counting   =    102697.97298966  -102597.01967515
  entropy T*S    EENTRO =        -0.00905131
  eigenvalues    EBANDS =       -35.24994643
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89564635 eV

  energy without entropy =      -13.88659504  energy(sigma->0) =      -13.89262925
  exchange ACFDT corr.  =        -0.00968464  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7274
    SETDIJ:  cpu time      1.2427: real time      1.2479
    TRIAL :  cpu time    280.4013: real time    282.7077
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2012: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    282.5704: real time    284.8891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2692652E-03  (-0.1790038E-03)
 number of electron      15.0000000 magnetization      -0.0000123
 augmentation part       -0.0022736 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.52239564
  -Hartree energ DENC   =      -701.42521262
  -exchange      EXHF   =        33.26819251
  -V(xc)+E(xc)   XCENC  =       -83.54514893
  PAW double counting   =    102707.15579486  -102606.20265940
  entropy T*S    EENTRO =        -0.00901421
  eigenvalues    EBANDS =       -35.24161062
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89591561 eV

  energy without entropy =      -13.88690140  energy(sigma->0) =      -13.89291088
  exchange ACFDT corr.  =        -0.00963605  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7279
    SETDIJ:  cpu time      1.2362: real time      1.2413
    TRIAL :  cpu time    279.7586: real time    282.0764
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2010: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    281.9217: real time    284.2516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1191271E-03  (-0.8360078E-04)
 number of electron      15.0000000 magnetization      -0.0000126
 augmentation part       -0.0022714 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.52239564
  -Hartree energ DENC   =      -701.42347442
  -exchange      EXHF   =        33.26905872
  -V(xc)+E(xc)   XCENC  =       -83.54487238
  PAW double counting   =    102721.40399056  -102620.45097452
  entropy T*S    EENTRO =        -0.00900535
  eigenvalues    EBANDS =       -35.24452836
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89603474 eV

  energy without entropy =      -13.88702939  energy(sigma->0) =      -13.89303296
  exchange ACFDT corr.  =        -0.00959526  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7275
    SETDIJ:  cpu time      1.2353: real time      1.2409
    TRIAL :  cpu time    280.9981: real time    283.3251
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2006: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time    283.1595: real time    285.4993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6287800E-04  (-0.5620948E-04)
 number of electron      15.0000000 magnetization      -0.0000130
 augmentation part       -0.0022643 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.52239564
  -Hartree energ DENC   =      -701.49031590
  -exchange      EXHF   =        33.26971380
  -V(xc)+E(xc)   XCENC  =       -83.54464673
  PAW double counting   =    102735.96742549  -102635.01442089
  entropy T*S    EENTRO =        -0.00901496
  eigenvalues    EBANDS =       -35.17862792
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89609762 eV

  energy without entropy =      -13.88708266  energy(sigma->0) =      -13.89309263
  exchange ACFDT corr.  =        -0.00959152  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7274
    SETDIJ:  cpu time      1.2404: real time      1.2457
    TRIAL :  cpu time    280.1950: real time    282.5231
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2001: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    282.3609: real time    284.7022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4281213E-04  (-0.3512009E-04)
 number of electron      15.0000000 magnetization      -0.0000133
 augmentation part       -0.0022557 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.52239564
  -Hartree energ DENC   =      -701.54625921
  -exchange      EXHF   =        33.26993552
  -V(xc)+E(xc)   XCENC  =       -83.54456623
  PAW double counting   =    102750.00716809  -102649.05416066
  entropy T*S    EENTRO =        -0.00902592
  eigenvalues    EBANDS =       -35.12302286
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89614043 eV

  energy without entropy =      -13.88711451  energy(sigma->0) =      -13.89313179
  exchange ACFDT corr.  =        -0.00971964  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7273
    SETDIJ:  cpu time      1.2352: real time      1.2405
    TRIAL :  cpu time    279.7184: real time    282.0624
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2006: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time    281.8791: real time    284.2357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2701455E-04  (-0.1931652E-04)
 number of electron      15.0000000 magnetization      -0.0000136
 augmentation part       -0.0022476 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.52239564
  -Hartree energ DENC   =      -701.52916558
  -exchange      EXHF   =        33.26975281
  -V(xc)+E(xc)   XCENC  =       -83.54463016
  PAW double counting   =    102763.70512651  -102662.75212244
  entropy T*S    EENTRO =        -0.00903342
  eigenvalues    EBANDS =       -35.13988255
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89616744 eV

  energy without entropy =      -13.88713403  energy(sigma->0) =      -13.89315631
  exchange ACFDT corr.  =        -0.00962365  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7283
    SETDIJ:  cpu time      1.2325: real time      1.2377
    TRIAL :  cpu time    280.3831: real time    282.7144
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2011: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    282.5427: real time    284.8869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1417447E-04  (-0.9307134E-05)
 number of electron      15.0000000 magnetization      -0.0000138
 augmentation part       -0.0022408 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.52239564
  -Hartree energ DENC   =      -701.48137451
  -exchange      EXHF   =        33.26947657
  -V(xc)+E(xc)   XCENC  =       -83.54473039
  PAW double counting   =    102776.19912036  -102675.24607369
  entropy T*S    EENTRO =        -0.00904020
  eigenvalues    EBANDS =       -35.18734643
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89618162 eV

  energy without entropy =      -13.88714142  energy(sigma->0) =      -13.89316822
  exchange ACFDT corr.  =        -0.00963212  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7277
    SETDIJ:  cpu time      1.2369: real time      1.2421
    TRIAL :  cpu time    279.8861: real time    282.1996
    CORREC:  cpu time      0.0028: real time      0.0029
    EDDIAG:  cpu time    277.7679: real time    280.0589
    CHARGE:  cpu time      0.2010: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    559.8174: real time    564.4344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7009323E-05  (-0.5325568E-05)
 number of electron      15.0000000 magnetization      -0.0000140
 augmentation part       -0.0022356 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.52239564
  -Hartree energ DENC   =      -701.46353919
  -exchange      EXHF   =        33.26940480
  -V(xc)+E(xc)   XCENC  =       -83.54477558
  PAW double counting   =    102786.49691056  -102685.54383454
  entropy T*S    EENTRO =        -0.00904673
  eigenvalues    EBANDS =       -35.20505053
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89618863 eV

  energy without entropy =      -13.88714190  energy(sigma->0) =      -13.89317305
  exchange ACFDT corr.  =        -0.00963923  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9579


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7642       2 -69.8036       3 -69.8827       4 -69.7997       5 -69.7611
 
 
 
 E-fermi :   3.2522     XC(G=0):  -5.1167     alpha+bet : -8.9779

 Fermi energy:         3.2522399120

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9256      1.00000
      2      -9.9929      1.00000
      3      -8.6011      1.00000
      4      -6.7306      1.00000
      5      -4.3114      1.00000
      6      -1.5582      1.00000
      7       1.6487      1.00000
      8       4.6516     -0.00000
      9       5.4014     -0.00000
     10       7.9273     -0.00000
     11       7.9991     -0.00000
     12      11.8943      0.00000
     13      12.1953      0.00000
     14      16.0471      0.00000
     15      16.3086      0.00000
     16      16.6887      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6252      1.00000
      2      -9.6921      1.00000
      3      -8.2991      1.00000
      4      -6.4260      1.00000
      5      -3.9998      1.00000
      6      -1.2539      1.00000
      7       1.9574      1.00000
      8       4.9149     -0.00000
      9       5.6525     -0.00000
     10       8.1681     -0.00000
     11       8.2357     -0.00000
     12      12.0190      0.00000
     13      12.2881      0.00000
     14      12.4648      0.00000
     15      13.2365      0.00000
     16      14.0618      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6252      1.00000
      2      -9.6921      1.00000
      3      -8.2991      1.00000
      4      -6.4260      1.00000
      5      -3.9998      1.00000
      6      -1.2539      1.00000
      7       1.9574      1.00000
      8       4.9149     -0.00000
      9       5.6525     -0.00000
     10       8.1681     -0.00000
     11       8.2357     -0.00000
     12      12.0191      0.00000
     13      12.2882      0.00000
     14      12.4646      0.00000
     15      13.2402      0.00000
     16      13.9936      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6252      1.00000
      2      -9.6921      1.00000
      3      -8.2991      1.00000
      4      -6.4260      1.00000
      5      -3.9998      1.00000
      6      -1.2539      1.00000
      7       1.9574      1.00000
      8       4.9149     -0.00000
      9       5.6525     -0.00000
     10       8.1681     -0.00000
     11       8.2357     -0.00000
     12      12.0189      0.00000
     13      12.2883      0.00000
     14      12.4645      0.00000
     15      13.2380      0.00000
     16      14.0693      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7236      1.00000
      2      -8.7894      1.00000
      3      -7.3926      1.00000
      4      -5.5125      1.00000
      5      -3.0682      1.00000
      6      -0.3449      1.00000
      7       2.8484      1.00762
      8       5.6521     -0.00000
      9       6.3893     -0.00000
     10       7.9791     -0.00000
     11       8.7422      0.00000
     12       8.9180      0.00000
     13       9.3292      0.00000
     14      10.0623      0.00000
     15      11.5987      0.00000
     16      12.7578      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7236      1.00000
      2      -8.7894      1.00000
      3      -7.3926      1.00000
      4      -5.5125      1.00000
      5      -3.0682      1.00000
      6      -0.3449      1.00000
      7       2.8484      1.00762
      8       5.6521     -0.00000
      9       6.3893     -0.00000
     10       7.9791     -0.00000
     11       8.7422      0.00000
     12       8.9180      0.00000
     13       9.3290      0.00000
     14      10.0622      0.00000
     15      11.5829      0.00000
     16      12.6956      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7236      1.00000
      2      -8.7894      1.00000
      3      -7.3926      1.00000
      4      -5.5125      1.00000
      5      -3.0682      1.00000
      6      -0.3449      1.00000
      7       2.8484      1.00762
      8       5.6521     -0.00000
      9       6.3893     -0.00000
     10       7.9791     -0.00000
     11       8.7422      0.00000
     12       8.9180      0.00000
     13       9.3291      0.00000
     14      10.0622      0.00000
     15      11.5898      0.00000
     16      12.7863      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2188      1.00000
      2      -7.2828      1.00000
      3      -5.8804      1.00000
      4      -3.9927      1.00000
      5      -1.5362      1.00000
      6       1.1207      1.00000
      7       3.5411     -0.02958
      8       4.4239     -0.00000
      9       5.0195     -0.00000
     10       6.0693     -0.00000
     11       7.1079     -0.00000
     12       7.6770     -0.00000
     13       7.8310     -0.00000
     14       9.7774      0.00000
     15      10.1307      0.00000
     16      10.3815      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2188      1.00000
      2      -7.2828      1.00000
      3      -5.8804      1.00000
      4      -3.9927      1.00000
      5      -1.5362      1.00000
      6       1.1207      1.00000
      7       3.5411     -0.02958
      8       4.4239     -0.00000
      9       5.0195     -0.00000
     10       6.0693     -0.00000
     11       7.1079     -0.00000
     12       7.6770     -0.00000
     13       7.8310     -0.00000
     14       9.7775      0.00000
     15      10.1310      0.00000
     16      10.3839      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2188      1.00000
      2      -7.2828      1.00000
      3      -5.8804      1.00000
      4      -3.9927      1.00000
      5      -1.5362      1.00000
      6       1.1207      1.00000
      7       3.5411     -0.02958
      8       4.4239     -0.00000
      9       5.0195     -0.00000
     10       6.0693     -0.00000
     11       7.1079     -0.00000
     12       7.6770     -0.00000
     13       7.8310     -0.00000
     14       9.7777      0.00000
     15      10.1306      0.00000
     16      10.3818      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1051      1.00000
      2      -5.1683      1.00000
      3      -3.7646      1.00000
      4      -1.8964      1.00000
      5      -0.1557      1.00000
      6       0.3454      1.00000
      7       1.2002      1.00000
      8       2.4543      1.00000
      9       3.3995      0.02624
     10       4.2081     -0.00000
     11       6.2589     -0.00000
     12       6.5950     -0.00000
     13       8.6193     -0.00000
     14       9.0365      0.00000
     15       9.4105      0.00000
     16      10.7915      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1051      1.00000
      2      -5.1684      1.00000
      3      -3.7646      1.00000
      4      -1.8964      1.00000
      5      -0.1557      1.00000
      6       0.3454      1.00000
      7       1.2002      1.00000
      8       2.4543      1.00000
      9       3.3995      0.02626
     10       4.2081     -0.00000
     11       6.2589     -0.00000
     12       6.5950     -0.00000
     13       8.6193     -0.00000
     14       9.0379      0.00000
     15       9.4104      0.00000
     16      10.8964      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1051      1.00000
      2      -5.1683      1.00000
      3      -3.7646      1.00000
      4      -1.8964      1.00000
      5      -0.1557      1.00000
      6       0.3454      1.00000
      7       1.2002      1.00000
      8       2.4543      1.00000
      9       3.3995      0.02624
     10       4.2081     -0.00000
     11       6.2589     -0.00000
     12       6.5950     -0.00000
     13       8.6205     -0.00000
     14       9.0367      0.00000
     15       9.4102      0.00000
     16      10.6693      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3958      1.00000
      2      -3.3636      1.00000
      3      -2.4630      1.00000
      4      -2.4525      1.00000
      5      -1.3047      1.00000
      6      -0.8961      1.00000
      7       0.6520      1.00000
      8       1.3672      1.00000
      9       3.4102      0.01119
     10       3.5186     -0.03370
     11       5.7054     -0.00000
     12       6.0397     -0.00000
     13       8.4213     -0.00000
     14       8.8835      0.00000
     15      10.5644      0.00000
     16      11.4004      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3958      1.00000
      2      -3.3636      1.00000
      3      -2.4630      1.00000
      4      -2.4525      1.00000
      5      -1.3047      1.00000
      6      -0.8961      1.00000
      7       0.6520      1.00000
      8       1.3672      1.00000
      9       3.4102      0.01120
     10       3.5186     -0.03370
     11       5.7054     -0.00000
     12       6.0397     -0.00000
     13       8.4212     -0.00000
     14       8.8828      0.00000
     15      10.3055      0.00000
     16      10.9988      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3958      1.00000
      2      -3.3636      1.00000
      3      -2.4630      1.00000
      4      -2.4525      1.00000
      5      -1.3047      1.00000
      6      -0.8961      1.00000
      7       0.6520      1.00000
      8       1.3672      1.00000
      9       3.4102      0.01119
     10       3.5186     -0.03370
     11       5.7054     -0.00000
     12       6.0397     -0.00000
     13       8.4213     -0.00000
     14       8.8827      0.00000
     15      10.5735      0.00000
     16      10.9704      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0242      1.00000
      2      -9.0903      1.00000
      3      -7.6948      1.00000
      4      -5.8170      1.00000
      5      -3.3782      1.00000
      6      -0.6469      1.00000
      7       2.5592      1.00001
      8       5.4253     -0.00000
      9       6.1501     -0.00000
     10       8.6135     -0.00000
     11       8.6413     -0.00000
     12      10.4538      0.00000
     13      10.5089      0.00000
     14      11.0053      0.00000
     15      11.1855      0.00000
     16      12.0504      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0242      1.00000
      2      -9.0903      1.00000
      3      -7.6948      1.00000
      4      -5.8170      1.00000
      5      -3.3782      1.00000
      6      -0.6469      1.00000
      7       2.5592      1.00001
      8       5.4253     -0.00000
      9       6.1501     -0.00000
     10       8.6135     -0.00000
     11       8.6413     -0.00000
     12      10.4545      0.00000
     13      10.5094      0.00000
     14      11.0260      0.00000
     15      11.1760      0.00000
     16      12.1910      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0242      1.00000
      2      -9.0903      1.00000
      3      -7.6948      1.00000
      4      -5.8170      1.00000
      5      -3.3782      1.00000
      6      -0.6469      1.00000
      7       2.5592      1.00001
      8       5.4253     -0.00000
      9       6.1501     -0.00000
     10       8.6135     -0.00000
     11       8.6413     -0.00000
     12      10.4539      0.00000
     13      10.5077      0.00000
     14      11.0042      0.00000
     15      11.1774      0.00000
     16      12.0663      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8209      1.00000
      2      -7.8857      1.00000
      3      -6.4855      1.00000
      4      -4.5999      1.00000
      5      -2.1440      1.00000
      6       0.5513      1.00000
      7       3.6594     -0.00700
      8       5.8403     -0.00000
      9       6.7059     -0.00000
     10       7.0336     -0.00000
     11       7.2178     -0.00000
     12       8.2091     -0.00000
     13       8.7769      0.00000
     14       9.3954      0.00000
     15       9.8083      0.00000
     16       9.9761      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8209      1.00000
      2      -7.8857      1.00000
      3      -6.4855      1.00000
      4      -4.5999      1.00000
      5      -2.1440      1.00000
      6       0.5513      1.00000
      7       3.6594     -0.00700
      8       5.8403     -0.00000
      9       6.7059     -0.00000
     10       7.0336     -0.00000
     11       7.2178     -0.00000
     12       8.2091     -0.00000
     13       8.7769      0.00000
     14       9.3888      0.00000
     15       9.7999      0.00000
     16       9.9725      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8209      1.00000
      2      -7.8857      1.00000
      3      -6.4855      1.00000
      4      -4.5999      1.00000
      5      -2.1440      1.00000
      6       0.5513      1.00000
      7       3.6594     -0.00700
      8       5.8403     -0.00000
      9       6.7059     -0.00000
     10       7.0336     -0.00000
     11       7.2178     -0.00000
     12       8.2093     -0.00000
     13       8.7804      0.00000
     14       9.4146      0.00000
     15       9.8088      0.00000
     16       9.9531      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8209      1.00000
      2      -7.8857      1.00000
      3      -6.4855      1.00000
      4      -4.5999      1.00000
      5      -2.1440      1.00000
      6       0.5513      1.00000
      7       3.6594     -0.00700
      8       5.8403     -0.00000
      9       6.7059     -0.00000
     10       7.0336     -0.00000
     11       7.2178     -0.00000
     12       8.2091     -0.00000
     13       8.7775      0.00000
     14       9.3810      0.00000
     15       9.8039      0.00000
     16       9.9749      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8209      1.00000
      2      -7.8857      1.00000
      3      -6.4855      1.00000
      4      -4.5999      1.00000
      5      -2.1440      1.00000
      6       0.5513      1.00000
      7       3.6594     -0.00700
      8       5.8403     -0.00000
      9       6.7059     -0.00000
     10       7.0336     -0.00000
     11       7.2178     -0.00000
     12       8.2091     -0.00000
     13       8.7771      0.00000
     14       9.3758      0.00000
     15       9.8115      0.00000
     16       9.9545      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8209      1.00000
      2      -7.8857      1.00000
      3      -6.4855      1.00000
      4      -4.5999      1.00000
      5      -2.1440      1.00000
      6       0.5513      1.00000
      7       3.6594     -0.00700
      8       5.8403     -0.00000
      9       6.7059     -0.00000
     10       7.0336     -0.00000
     11       7.2178     -0.00000
     12       8.2093     -0.00000
     13       8.7781      0.00000
     14       9.3764      0.00000
     15       9.8045      0.00000
     16       9.9145      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -6.0746      1.00000
      3      -4.6702      1.00000
      4      -2.7839      1.00000
      5      -0.3594      1.00000
      6       1.7868      1.00000
      7       2.4415      1.00000
      8       3.2111      0.66387
      9       4.4174     -0.00000
     10       5.5190     -0.00000
     11       6.1237     -0.00000
     12       7.4561     -0.00000
     13       8.0991     -0.00000
     14       8.4019     -0.00000
     15       8.7179      0.00000
     16       8.9193      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -6.0746      1.00000
      3      -4.6702      1.00000
      4      -2.7839      1.00000
      5      -0.3594      1.00000
      6       1.7868      1.00000
      7       2.4415      1.00000
      8       3.2110      0.66401
      9       4.4174     -0.00000
     10       5.5190     -0.00000
     11       6.1237     -0.00000
     12       7.4561     -0.00000
     13       8.0989     -0.00000
     14       8.4047     -0.00000
     15       8.7173      0.00000
     16       8.9174      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -6.0746      1.00000
      3      -4.6702      1.00000
      4      -2.7839      1.00000
      5      -0.3594      1.00000
      6       1.7868      1.00000
      7       2.4415      1.00000
      8       3.2111      0.66390
      9       4.4174     -0.00000
     10       5.5190     -0.00000
     11       6.1237     -0.00000
     12       7.4561     -0.00000
     13       8.1016     -0.00000
     14       8.4026     -0.00000
     15       8.7209      0.00000
     16       9.3171      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -6.0746      1.00000
      3      -4.6702      1.00000
      4      -2.7839      1.00000
      5      -0.3594      1.00000
      6       1.7868      1.00000
      7       2.4415      1.00000
      8       3.2111      0.66387
      9       4.4174     -0.00000
     10       5.5190     -0.00000
     11       6.1237     -0.00000
     12       7.4561     -0.00000
     13       8.0982     -0.00000
     14       8.4017     -0.00000
     15       8.7153      0.00000
     16       8.9176      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -6.0746      1.00000
      3      -4.6702      1.00000
      4      -2.7839      1.00000
      5      -0.3594      1.00000
      6       1.7868      1.00000
      7       2.4415      1.00000
      8       3.2111      0.66391
      9       4.4174     -0.00000
     10       5.5190     -0.00000
     11       6.1237     -0.00000
     12       7.4561     -0.00000
     13       8.0983     -0.00000
     14       8.4020     -0.00000
     15       8.7152      0.00000
     16       8.9181      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -6.0746      1.00000
      3      -4.6702      1.00000
      4      -2.7839      1.00000
      5      -0.3594      1.00000
      6       1.7868      1.00000
      7       2.4415      1.00000
      8       3.2110      0.66401
      9       4.4174     -0.00000
     10       5.5190     -0.00000
     11       6.1237     -0.00000
     12       7.4561     -0.00000
     13       8.0991     -0.00000
     14       8.4026     -0.00000
     15       8.7157      0.00000
     16       8.9256      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5889      1.00000
      2      -3.6563      1.00000
      3      -2.2696      1.00000
      4      -1.5699      1.00000
      5      -0.7879      1.00000
      6      -0.3685      1.00000
      7       0.8786      1.00000
      8       2.3101      1.00000
      9       2.8400      1.00670
     10       4.7180     -0.00000
     11       5.0910     -0.00000
     12       6.8934     -0.00000
     13       7.4663     -0.00000
     14       7.7781     -0.00000
     15       8.4210     -0.00000
     16       9.3490      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5889      1.00000
      2      -3.6563      1.00000
      3      -2.2696      1.00000
      4      -1.5699      1.00000
      5      -0.7879      1.00000
      6      -0.3685      1.00000
      7       0.8786      1.00000
      8       2.3100      1.00000
      9       2.8400      1.00670
     10       4.7179     -0.00000
     11       5.0910     -0.00000
     12       6.8935     -0.00000
     13       7.4664     -0.00000
     14       7.7789     -0.00000
     15       8.4223     -0.00000
     16       9.4071      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5889      1.00000
      2      -3.6563      1.00000
      3      -2.2696      1.00000
      4      -1.5699      1.00000
      5      -0.7879      1.00000
      6      -0.3685      1.00000
      7       0.8786      1.00000
      8       2.3100      1.00000
      9       2.8400      1.00670
     10       4.7180     -0.00000
     11       5.0910     -0.00000
     12       6.8934     -0.00000
     13       7.4663     -0.00000
     14       7.7781     -0.00000
     15       8.4335     -0.00000
     16       9.3969      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5889      1.00000
      2      -3.6563      1.00000
      3      -2.2696      1.00000
      4      -1.5699      1.00000
      5      -0.7879      1.00000
      6      -0.3685      1.00000
      7       0.8786      1.00000
      8       2.3101      1.00000
      9       2.8400      1.00670
     10       4.7180     -0.00000
     11       5.0910     -0.00000
     12       6.8935     -0.00000
     13       7.4666     -0.00000
     14       7.7784     -0.00000
     15       8.4232     -0.00000
     16       9.5514      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5889      1.00000
      2      -3.6563      1.00000
      3      -2.2696      1.00000
      4      -1.5699      1.00000
      5      -0.7879      1.00000
      6      -0.3685      1.00000
      7       0.8786      1.00000
      8       2.3100      1.00000
      9       2.8400      1.00670
     10       4.7180     -0.00000
     11       5.0910     -0.00000
     12       6.8935     -0.00000
     13       7.4664     -0.00000
     14       7.7779     -0.00000
     15       8.4214     -0.00000
     16       9.5977      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5889      1.00000
      2      -3.6563      1.00000
      3      -2.2696      1.00000
      4      -1.5699      1.00000
      5      -0.7879      1.00000
      6      -0.3685      1.00000
      7       0.8786      1.00000
      8       2.3100      1.00000
      9       2.8400      1.00670
     10       4.7180     -0.00000
     11       5.0910     -0.00000
     12       6.8934     -0.00000
     13       7.4662     -0.00000
     14       7.7780     -0.00000
     15       8.4219     -0.00000
     16       9.3233      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3128      1.00000
      2      -6.3764      1.00000
      3      -4.9727      1.00000
      4      -3.0839      1.00000
      5      -0.6352      1.00000
      6       1.9690      1.00000
      7       4.2447     -0.00000
      8       4.6452     -0.00000
      9       5.2871     -0.00000
     10       5.5453     -0.00000
     11       6.0973     -0.00000
     12       6.5762     -0.00000
     13       7.1122     -0.00000
     14       7.8563     -0.00000
     15       8.4258     -0.00000
     16       8.7740      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3128      1.00000
      2      -6.3764      1.00000
      3      -4.9727      1.00000
      4      -3.0839      1.00000
      5      -0.6352      1.00000
      6       1.9690      1.00000
      7       4.2447     -0.00000
      8       4.6452     -0.00000
      9       5.2871     -0.00000
     10       5.5453     -0.00000
     11       6.0973     -0.00000
     12       6.5762     -0.00000
     13       7.1123     -0.00000
     14       7.8750     -0.00000
     15       8.4247     -0.00000
     16       8.8730      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3128      1.00000
      2      -6.3764      1.00000
      3      -4.9727      1.00000
      4      -3.0839      1.00000
      5      -0.6352      1.00000
      6       1.9690      1.00000
      7       4.2447     -0.00000
      8       4.6452     -0.00000
      9       5.2871     -0.00000
     10       5.5453     -0.00000
     11       6.0973     -0.00000
     12       6.5762     -0.00000
     13       7.1122     -0.00000
     14       7.8522     -0.00000
     15       8.4293     -0.00000
     16       8.7032     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1923      1.00000
      2      -4.2577      1.00000
      3      -2.8604      1.00000
      4      -1.0039      1.00000
      5       0.7387      1.00000
      6       1.2094      1.00000
      7       2.0463      1.00000
      8       3.2131      0.65682
      9       3.6853     -0.00434
     10       4.2555     -0.00000
     11       4.6883     -0.00000
     12       5.1583     -0.00000
     13       6.2228     -0.00000
     14       7.2865     -0.00000
     15       7.6203     -0.00000
     16       8.1282     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1923      1.00000
      2      -4.2577      1.00000
      3      -2.8604      1.00000
      4      -1.0039      1.00000
      5       0.7387      1.00000
      6       1.2094      1.00000
      7       2.0463      1.00000
      8       3.2131      0.65691
      9       3.6853     -0.00434
     10       4.2554     -0.00000
     11       4.6884     -0.00000
     12       5.1583     -0.00000
     13       6.2227     -0.00000
     14       7.2854     -0.00000
     15       7.6122     -0.00000
     16       7.9685     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1923      1.00000
      2      -4.2577      1.00000
      3      -2.8604      1.00000
      4      -1.0039      1.00000
      5       0.7387      1.00000
      6       1.2094      1.00000
      7       2.0463      1.00000
      8       3.2131      0.65683
      9       3.6853     -0.00434
     10       4.2555     -0.00000
     11       4.6884     -0.00000
     12       5.1583     -0.00000
     13       6.2228     -0.00000
     14       7.2859     -0.00000
     15       7.6122     -0.00000
     16       7.9703     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1923      1.00000
      2      -4.2577      1.00000
      3      -2.8604      1.00000
      4      -1.0039      1.00000
      5       0.7387      1.00000
      6       1.2094      1.00000
      7       2.0463      1.00000
      8       3.2131      0.65679
      9       3.6853     -0.00434
     10       4.2555     -0.00000
     11       4.6884     -0.00000
     12       5.1583     -0.00000
     13       6.2227     -0.00000
     14       7.2855     -0.00000
     15       7.6132     -0.00000
     16       7.9684     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1923      1.00000
      2      -4.2577      1.00000
      3      -2.8604      1.00000
      4      -1.0039      1.00000
      5       0.7387      1.00000
      6       1.2094      1.00000
      7       2.0463      1.00000
      8       3.2131      0.65683
      9       3.6853     -0.00434
     10       4.2555     -0.00000
     11       4.6883     -0.00000
     12       5.1583     -0.00000
     13       6.2228     -0.00000
     14       7.2857     -0.00000
     15       7.6120     -0.00000
     16       7.9684     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1923      1.00000
      2      -4.2577      1.00000
      3      -2.8604      1.00000
      4      -1.0039      1.00000
      5       0.7387      1.00000
      6       1.2094      1.00000
      7       2.0463      1.00000
      8       3.2131      0.65690
      9       3.6853     -0.00434
     10       4.2554     -0.00000
     11       4.6884     -0.00000
     12       5.1583     -0.00000
     13       6.2227     -0.00000
     14       7.2857     -0.00000
     15       7.6149     -0.00000
     16       7.9690     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4807      1.00000
      2      -2.4441      1.00000
      3      -1.5569      1.00000
      4      -1.5407      1.00000
      5      -0.4217      1.00000
      6      -0.0142      1.00000
      7       1.5100      1.00000
      8       2.2032      1.00000
      9       3.3220      0.21271
     10       3.6802     -0.00482
     11       4.4277     -0.00000
     12       5.1186     -0.00000
     13       6.0719     -0.00000
     14       6.6754     -0.00000
     15       6.9371     -0.00000
     16       7.6568     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4807      1.00000
      2      -2.4441      1.00000
      3      -1.5570      1.00000
      4      -1.5407      1.00000
      5      -0.4216      1.00000
      6      -0.0142      1.00000
      7       1.5100      1.00000
      8       2.2032      1.00000
      9       3.3220      0.21275
     10       3.6801     -0.00482
     11       4.4277     -0.00000
     12       5.1186     -0.00000
     13       6.0720     -0.00000
     14       6.6753     -0.00000
     15       6.9371     -0.00000
     16       7.6566     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4807      1.00000
      2      -2.4441      1.00000
      3      -1.5569      1.00000
      4      -1.5407      1.00000
      5      -0.4216      1.00000
      6      -0.0142      1.00000
      7       1.5100      1.00000
      8       2.2032      1.00000
      9       3.3220      0.21272
     10       3.6802     -0.00482
     11       4.4277     -0.00000
     12       5.1186     -0.00000
     13       6.0720     -0.00000
     14       6.6754     -0.00000
     15       6.9371     -0.00000
     16       7.6570     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7596      1.00000
      2      -1.8408      1.00000
      3      -0.4987      1.00000
      4       0.2179      1.00000
      5       0.2678      1.00000
      6       0.8898      1.00000
      7       1.0902      1.00000
      8       1.3857      1.00000
      9       2.5325      1.00000
     10       2.5463      1.00000
     11       4.4394     -0.00000
     12       4.4424     -0.00000
     13       5.0631     -0.00000
     14       6.4658     -0.00000
     15       6.9988     -0.00000
     16       6.9994     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7596      1.00000
      2      -1.8408      1.00000
      3      -0.4987      1.00000
      4       0.2179      1.00000
      5       0.2678      1.00000
      6       0.8898      1.00000
      7       1.0902      1.00000
      8       1.3857      1.00000
      9       2.5325      1.00000
     10       2.5463      1.00000
     11       4.4394     -0.00000
     12       4.4424     -0.00000
     13       5.0631     -0.00000
     14       6.4654     -0.00000
     15       6.9891     -0.00000
     16       7.0078     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7596      1.00000
      2      -1.8408      1.00000
      3      -0.4987      1.00000
      4       0.2179      1.00000
      5       0.2678      1.00000
      6       0.8898      1.00000
      7       1.0902      1.00000
      8       1.3857      1.00000
      9       2.5325      1.00000
     10       2.5463      1.00000
     11       4.4394     -0.00000
     12       4.4424     -0.00000
     13       5.0631     -0.00000
     14       6.4654     -0.00000
     15       6.9888     -0.00000
     16       7.0077     -0.00000
 Fermi energy:         3.2522399120

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9256      1.00000
      2      -9.9929      1.00000
      3      -8.6012      1.00000
      4      -6.7306      1.00000
      5      -4.3115      1.00000
      6      -1.5582      1.00000
      7       1.6487      1.00000
      8       4.6516     -0.00000
      9       5.4014     -0.00000
     10       7.9273     -0.00000
     11       7.9991     -0.00000
     12      11.8944      0.00000
     13      12.1952      0.00000
     14      16.0454      0.00000
     15      16.1912      0.00000
     16      16.9157      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6252      1.00000
      2      -9.6921      1.00000
      3      -8.2991      1.00000
      4      -6.4260      1.00000
      5      -3.9998      1.00000
      6      -1.2539      1.00000
      7       1.9574      1.00000
      8       4.9149     -0.00000
      9       5.6525     -0.00000
     10       8.1681     -0.00000
     11       8.2357     -0.00000
     12      12.0188      0.00000
     13      12.2881      0.00000
     14      12.4645      0.00000
     15      13.2372      0.00000
     16      14.1448      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6252      1.00000
      2      -9.6921      1.00000
      3      -8.2991      1.00000
      4      -6.4260      1.00000
      5      -3.9998      1.00000
      6      -1.2539      1.00000
      7       1.9574      1.00000
      8       4.9149     -0.00000
      9       5.6525     -0.00000
     10       8.1681     -0.00000
     11       8.2357     -0.00000
     12      12.0190      0.00000
     13      12.2879      0.00000
     14      12.4644      0.00000
     15      13.2363      0.00000
     16      13.9913      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6252      1.00000
      2      -9.6921      1.00000
      3      -8.2991      1.00000
      4      -6.4260      1.00000
      5      -3.9998      1.00000
      6      -1.2539      1.00000
      7       1.9574      1.00000
      8       4.9149     -0.00000
      9       5.6525     -0.00000
     10       8.1681     -0.00000
     11       8.2357     -0.00000
     12      12.0189      0.00000
     13      12.2881      0.00000
     14      12.4645      0.00000
     15      13.2401      0.00000
     16      14.1382      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7236      1.00000
      2      -8.7894      1.00000
      3      -7.3926      1.00000
      4      -5.5125      1.00000
      5      -3.0682      1.00000
      6      -0.3449      1.00000
      7       2.8484      1.00761
      8       5.6521     -0.00000
      9       6.3893     -0.00000
     10       7.9791     -0.00000
     11       8.7422      0.00000
     12       8.9180      0.00000
     13       9.3291      0.00000
     14      10.0621      0.00000
     15      11.9733      0.00000
     16      12.6486      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7236      1.00000
      2      -8.7894      1.00000
      3      -7.3926      1.00000
      4      -5.5125      1.00000
      5      -3.0682      1.00000
      6      -0.3449      1.00000
      7       2.8484      1.00761
      8       5.6521     -0.00000
      9       6.3893     -0.00000
     10       7.9791     -0.00000
     11       8.7422      0.00000
     12       8.9180      0.00000
     13       9.3290      0.00000
     14      10.0622      0.00000
     15      11.5813      0.00000
     16      12.7292      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7236      1.00000
      2      -8.7894      1.00000
      3      -7.3926      1.00000
      4      -5.5125      1.00000
      5      -3.0682      1.00000
      6      -0.3449      1.00000
      7       2.8484      1.00761
      8       5.6521     -0.00000
      9       6.3893     -0.00000
     10       7.9791     -0.00000
     11       8.7422      0.00000
     12       8.9182      0.00000
     13       9.3293      0.00000
     14      10.0625      0.00000
     15      11.5899      0.00000
     16      12.5048      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2188      1.00000
      2      -7.2828      1.00000
      3      -5.8804      1.00000
      4      -3.9927      1.00000
      5      -1.5362      1.00000
      6       1.1207      1.00000
      7       3.5411     -0.02958
      8       4.4239     -0.00000
      9       5.0195     -0.00000
     10       6.0693     -0.00000
     11       7.1079     -0.00000
     12       7.6770     -0.00000
     13       7.8310     -0.00000
     14       9.7775      0.00000
     15      10.1307      0.00000
     16      10.3816      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2188      1.00000
      2      -7.2828      1.00000
      3      -5.8804      1.00000
      4      -3.9927      1.00000
      5      -1.5362      1.00000
      6       1.1207      1.00000
      7       3.5411     -0.02958
      8       4.4239     -0.00000
      9       5.0195     -0.00000
     10       6.0693     -0.00000
     11       7.1079     -0.00000
     12       7.6770     -0.00000
     13       7.8310     -0.00000
     14       9.7774      0.00000
     15      10.1306      0.00000
     16      10.3816      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2188      1.00000
      2      -7.2828      1.00000
      3      -5.8804      1.00000
      4      -3.9927      1.00000
      5      -1.5362      1.00000
      6       1.1207      1.00000
      7       3.5411     -0.02958
      8       4.4239     -0.00000
      9       5.0195     -0.00000
     10       6.0693     -0.00000
     11       7.1079     -0.00000
     12       7.6770     -0.00000
     13       7.8310     -0.00000
     14       9.7778      0.00000
     15      10.1310      0.00000
     16      10.3832      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1051      1.00000
      2      -5.1684      1.00000
      3      -3.7646      1.00000
      4      -1.8964      1.00000
      5      -0.1557      1.00000
      6       0.3454      1.00000
      7       1.2002      1.00000
      8       2.4542      1.00000
      9       3.3995      0.02627
     10       4.2081     -0.00000
     11       6.2589     -0.00000
     12       6.5950     -0.00000
     13       8.6193     -0.00000
     14       9.0370      0.00000
     15       9.4105      0.00000
     16      10.7411      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1051      1.00000
      2      -5.1684      1.00000
      3      -3.7646      1.00000
      4      -1.8964      1.00000
      5      -0.1557      1.00000
      6       0.3454      1.00000
      7       1.2002      1.00000
      8       2.4543      1.00000
      9       3.3995      0.02627
     10       4.2081     -0.00000
     11       6.2589     -0.00000
     12       6.5950     -0.00000
     13       8.6195     -0.00000
     14       9.0369      0.00000
     15       9.4104      0.00000
     16      10.7686      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1051      1.00000
      2      -5.1684      1.00000
      3      -3.7646      1.00000
      4      -1.8964      1.00000
      5      -0.1557      1.00000
      6       0.3454      1.00000
      7       1.2002      1.00000
      8       2.4543      1.00000
      9       3.3995      0.02627
     10       4.2081     -0.00000
     11       6.2589     -0.00000
     12       6.5950     -0.00000
     13       8.6194     -0.00000
     14       9.0364      0.00000
     15       9.4100      0.00000
     16      10.6430      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3958      1.00000
      2      -3.3636      1.00000
      3      -2.4630      1.00000
      4      -2.4525      1.00000
      5      -1.3047      1.00000
      6      -0.8961      1.00000
      7       0.6520      1.00000
      8       1.3672      1.00000
      9       3.4102      0.01121
     10       3.5186     -0.03370
     11       5.7054     -0.00000
     12       6.0396     -0.00000
     13       8.4213     -0.00000
     14       8.8836      0.00000
     15      10.5269      0.00000
     16      11.4536      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3958      1.00000
      2      -3.3636      1.00000
      3      -2.4630      1.00000
      4      -2.4525      1.00000
      5      -1.3047      1.00000
      6      -0.8961      1.00000
      7       0.6520      1.00000
      8       1.3672      1.00000
      9       3.4102      0.01121
     10       3.5186     -0.03370
     11       5.7054     -0.00000
     12       6.0397     -0.00000
     13       8.4214     -0.00000
     14       8.8852      0.00000
     15      10.5105      0.00000
     16      10.6288      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3958      1.00000
      2      -3.3636      1.00000
      3      -2.4630      1.00000
      4      -2.4525      1.00000
      5      -1.3047      1.00000
      6      -0.8961      1.00000
      7       0.6520      1.00000
      8       1.3672      1.00000
      9       3.4102      0.01120
     10       3.5186     -0.03370
     11       5.7054     -0.00000
     12       6.0396     -0.00000
     13       8.4213     -0.00000
     14       8.8827      0.00000
     15      10.5640      0.00000
     16      11.1276      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0242      1.00000
      2      -9.0903      1.00000
      3      -7.6948      1.00000
      4      -5.8170      1.00000
      5      -3.3782      1.00000
      6      -0.6469      1.00000
      7       2.5592      1.00001
      8       5.4253     -0.00000
      9       6.1501     -0.00000
     10       8.6135     -0.00000
     11       8.6413     -0.00000
     12      10.4540      0.00000
     13      10.5080      0.00000
     14      11.0052      0.00000
     15      11.1703      0.00000
     16      12.0734      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0242      1.00000
      2      -9.0903      1.00000
      3      -7.6948      1.00000
      4      -5.8170      1.00000
      5      -3.3782      1.00000
      6      -0.6469      1.00000
      7       2.5592      1.00001
      8       5.4253     -0.00000
      9       6.1501     -0.00000
     10       8.6135     -0.00000
     11       8.6413     -0.00000
     12      10.4579      0.00000
     13      10.5069      0.00000
     14      11.0101      0.00000
     15      11.1750      0.00000
     16      12.1474      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0242      1.00000
      2      -9.0903      1.00000
      3      -7.6948      1.00000
      4      -5.8170      1.00000
      5      -3.3782      1.00000
      6      -0.6469      1.00000
      7       2.5592      1.00001
      8       5.4253     -0.00000
      9       6.1501     -0.00000
     10       8.6135     -0.00000
     11       8.6413     -0.00000
     12      10.4545      0.00000
     13      10.5074      0.00000
     14      11.0053      0.00000
     15      11.1685      0.00000
     16      12.2186      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8209      1.00000
      2      -7.8857      1.00000
      3      -6.4855      1.00000
      4      -4.5999      1.00000
      5      -2.1440      1.00000
      6       0.5512      1.00000
      7       3.6594     -0.00700
      8       5.8403     -0.00000
      9       6.7059     -0.00000
     10       7.0336     -0.00000
     11       7.2178     -0.00000
     12       8.2091     -0.00000
     13       8.7772      0.00000
     14       9.3788      0.00000
     15       9.8080      0.00000
     16       9.9701      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8209      1.00000
      2      -7.8857      1.00000
      3      -6.4855      1.00000
      4      -4.5999      1.00000
      5      -2.1440      1.00000
      6       0.5512      1.00000
      7       3.6594     -0.00700
      8       5.8403     -0.00000
      9       6.7059     -0.00000
     10       7.0336     -0.00000
     11       7.2179     -0.00000
     12       8.2093     -0.00000
     13       8.7785      0.00000
     14       9.3980      0.00000
     15       9.8085      0.00000
     16       9.9691      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8209      1.00000
      2      -7.8857      1.00000
      3      -6.4855      1.00000
      4      -4.5999      1.00000
      5      -2.1440      1.00000
      6       0.5512      1.00000
      7       3.6594     -0.00700
      8       5.8403     -0.00000
      9       6.7059     -0.00000
     10       7.0336     -0.00000
     11       7.2178     -0.00000
     12       8.2090     -0.00000
     13       8.7763      0.00000
     14       9.4119      0.00000
     15       9.8092      0.00000
     16       9.9703      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8209      1.00000
      2      -7.8857      1.00000
      3      -6.4855      1.00000
      4      -4.5999      1.00000
      5      -2.1440      1.00000
      6       0.5512      1.00000
      7       3.6594     -0.00700
      8       5.8403     -0.00000
      9       6.7059     -0.00000
     10       7.0336     -0.00000
     11       7.2179     -0.00000
     12       8.2093     -0.00000
     13       8.7834      0.00000
     14       9.3875      0.00000
     15       9.8078      0.00000
     16       9.9753      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8209      1.00000
      2      -7.8857      1.00000
      3      -6.4855      1.00000
      4      -4.5999      1.00000
      5      -2.1440      1.00000
      6       0.5512      1.00000
      7       3.6594     -0.00700
      8       5.8403     -0.00000
      9       6.7059     -0.00000
     10       7.0336     -0.00000
     11       7.2178     -0.00000
     12       8.2090     -0.00000
     13       8.7767      0.00000
     14       9.3765      0.00000
     15       9.7997      0.00000
     16       9.9714      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8209      1.00000
      2      -7.8857      1.00000
      3      -6.4855      1.00000
      4      -4.5999      1.00000
      5      -2.1440      1.00000
      6       0.5512      1.00000
      7       3.6594     -0.00700
      8       5.8403     -0.00000
      9       6.7059     -0.00000
     10       7.0336     -0.00000
     11       7.2178     -0.00000
     12       8.2090     -0.00000
     13       8.7771      0.00000
     14       9.3927      0.00000
     15       9.8151      0.00000
     16       9.9634      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -6.0747      1.00000
      3      -4.6702      1.00000
      4      -2.7839      1.00000
      5      -0.3594      1.00000
      6       1.7868      1.00000
      7       2.4415      1.00000
      8       3.2110      0.66407
      9       4.4173     -0.00000
     10       5.5190     -0.00000
     11       6.1237     -0.00000
     12       7.4561     -0.00000
     13       8.0982     -0.00000
     14       8.4015     -0.00000
     15       8.7170      0.00000
     16       8.9165      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -6.0747      1.00000
      3      -4.6702      1.00000
      4      -2.7839      1.00000
      5      -0.3594      1.00000
      6       1.7868      1.00000
      7       2.4415      1.00000
      8       3.2110      0.66396
      9       4.4174     -0.00000
     10       5.5190     -0.00000
     11       6.1237     -0.00000
     12       7.4561     -0.00000
     13       8.0981     -0.00000
     14       8.4009     -0.00000
     15       8.7177      0.00000
     16       8.9189      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -6.0747      1.00000
      3      -4.6702      1.00000
      4      -2.7839      1.00000
      5      -0.3594      1.00000
      6       1.7868      1.00000
      7       2.4415      1.00000
      8       3.2110      0.66402
      9       4.4174     -0.00000
     10       5.5190     -0.00000
     11       6.1237     -0.00000
     12       7.4561     -0.00000
     13       8.0984     -0.00000
     14       8.4047     -0.00000
     15       8.7165      0.00000
     16       8.9227      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -6.0747      1.00000
      3      -4.6702      1.00000
      4      -2.7839      1.00000
      5      -0.3594      1.00000
      6       1.7868      1.00000
      7       2.4415      1.00000
      8       3.2110      0.66406
      9       4.4173     -0.00000
     10       5.5190     -0.00000
     11       6.1237     -0.00000
     12       7.4561     -0.00000
     13       8.0983     -0.00000
     14       8.4023     -0.00000
     15       8.7159      0.00000
     16       8.9201      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -6.0747      1.00000
      3      -4.6702      1.00000
      4      -2.7839      1.00000
      5      -0.3594      1.00000
      6       1.7868      1.00000
      7       2.4415      1.00000
      8       3.2110      0.66402
      9       4.4174     -0.00000
     10       5.5190     -0.00000
     11       6.1237     -0.00000
     12       7.4561     -0.00000
     13       8.0999     -0.00000
     14       8.4017     -0.00000
     15       8.7149      0.00000
     16       8.9174      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -6.0747      1.00000
      3      -4.6702      1.00000
      4      -2.7839      1.00000
      5      -0.3594      1.00000
      6       1.7868      1.00000
      7       2.4415      1.00000
      8       3.2110      0.66398
      9       4.4174     -0.00000
     10       5.5190     -0.00000
     11       6.1237     -0.00000
     12       7.4561     -0.00000
     13       8.1010     -0.00000
     14       8.4039     -0.00000
     15       8.7220      0.00000
     16       8.9959      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5889      1.00000
      2      -3.6564      1.00000
      3      -2.2696      1.00000
      4      -1.5699      1.00000
      5      -0.7879      1.00000
      6      -0.3685      1.00000
      7       0.8786      1.00000
      8       2.3100      1.00000
      9       2.8400      1.00670
     10       4.7179     -0.00000
     11       5.0910     -0.00000
     12       6.8934     -0.00000
     13       7.4662     -0.00000
     14       7.7780     -0.00000
     15       8.4212     -0.00000
     16       9.3544      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5889      1.00000
      2      -3.6564      1.00000
      3      -2.2696      1.00000
      4      -1.5699      1.00000
      5      -0.7879      1.00000
      6      -0.3685      1.00000
      7       0.8786      1.00000
      8       2.3100      1.00000
      9       2.8400      1.00670
     10       4.7179     -0.00000
     11       5.0910     -0.00000
     12       6.8934     -0.00000
     13       7.4663     -0.00000
     14       7.7780     -0.00000
     15       8.4214     -0.00000
     16       9.4154      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5889      1.00000
      2      -3.6564      1.00000
      3      -2.2696      1.00000
      4      -1.5699      1.00000
      5      -0.7879      1.00000
      6      -0.3685      1.00000
      7       0.8786      1.00000
      8       2.3100      1.00000
      9       2.8400      1.00670
     10       4.7179     -0.00000
     11       5.0910     -0.00000
     12       6.8934     -0.00000
     13       7.4662     -0.00000
     14       7.7779     -0.00000
     15       8.4225     -0.00000
     16       9.4161      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5889      1.00000
      2      -3.6564      1.00000
      3      -2.2696      1.00000
      4      -1.5699      1.00000
      5      -0.7879      1.00000
      6      -0.3685      1.00000
      7       0.8786      1.00000
      8       2.3100      1.00000
      9       2.8400      1.00670
     10       4.7179     -0.00000
     11       5.0910     -0.00000
     12       6.8934     -0.00000
     13       7.4662     -0.00000
     14       7.7779     -0.00000
     15       8.4217     -0.00000
     16       9.3214      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5889      1.00000
      2      -3.6564      1.00000
      3      -2.2696      1.00000
      4      -1.5699      1.00000
      5      -0.7879      1.00000
      6      -0.3685      1.00000
      7       0.8786      1.00000
      8       2.3100      1.00000
      9       2.8400      1.00670
     10       4.7179     -0.00000
     11       5.0910     -0.00000
     12       6.8934     -0.00000
     13       7.4662     -0.00000
     14       7.7779     -0.00000
     15       8.4220     -0.00000
     16       9.3186      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5889      1.00000
      2      -3.6564      1.00000
      3      -2.2696      1.00000
      4      -1.5699      1.00000
      5      -0.7879      1.00000
      6      -0.3685      1.00000
      7       0.8786      1.00000
      8       2.3100      1.00000
      9       2.8400      1.00670
     10       4.7179     -0.00000
     11       5.0910     -0.00000
     12       6.8935     -0.00000
     13       7.4662     -0.00000
     14       7.7780     -0.00000
     15       8.4270     -0.00000
     16       9.4193      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3128      1.00000
      2      -6.3764      1.00000
      3      -4.9727      1.00000
      4      -3.0839      1.00000
      5      -0.6352      1.00000
      6       1.9689      1.00000
      7       4.2447     -0.00000
      8       4.6452     -0.00000
      9       5.2870     -0.00000
     10       5.5452     -0.00000
     11       6.0973     -0.00000
     12       6.5762     -0.00000
     13       7.1122     -0.00000
     14       7.8662     -0.00000
     15       8.4270     -0.00000
     16       8.8804      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3128      1.00000
      2      -6.3764      1.00000
      3      -4.9727      1.00000
      4      -3.0839      1.00000
      5      -0.6352      1.00000
      6       1.9689      1.00000
      7       4.2447     -0.00000
      8       4.6452     -0.00000
      9       5.2870     -0.00000
     10       5.5452     -0.00000
     11       6.0973     -0.00000
     12       6.5762     -0.00000
     13       7.1123     -0.00000
     14       7.8583     -0.00000
     15       8.4256     -0.00000
     16       8.7643      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3128      1.00000
      2      -6.3764      1.00000
      3      -4.9727      1.00000
      4      -3.0839      1.00000
      5      -0.6352      1.00000
      6       1.9689      1.00000
      7       4.2447     -0.00000
      8       4.6451     -0.00000
      9       5.2870     -0.00000
     10       5.5452     -0.00000
     11       6.0973     -0.00000
     12       6.5762     -0.00000
     13       7.1123     -0.00000
     14       7.8618     -0.00000
     15       8.4244     -0.00000
     16       8.9081      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1923      1.00000
      2      -4.2577      1.00000
      3      -2.8604      1.00000
      4      -1.0039      1.00000
      5       0.7387      1.00000
      6       1.2094      1.00000
      7       2.0463      1.00000
      8       3.2131      0.65693
      9       3.6853     -0.00434
     10       4.2554     -0.00000
     11       4.6883     -0.00000
     12       5.1583     -0.00000
     13       6.2227     -0.00000
     14       7.2857     -0.00000
     15       7.6123     -0.00000
     16       7.9686     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1923      1.00000
      2      -4.2577      1.00000
      3      -2.8604      1.00000
      4      -1.0039      1.00000
      5       0.7387      1.00000
      6       1.2094      1.00000
      7       2.0463      1.00000
      8       3.2131      0.65682
      9       3.6853     -0.00434
     10       4.2554     -0.00000
     11       4.6883     -0.00000
     12       5.1583     -0.00000
     13       6.2227     -0.00000
     14       7.2855     -0.00000
     15       7.6137     -0.00000
     16       7.9699     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1923      1.00000
      2      -4.2577      1.00000
      3      -2.8604      1.00000
      4      -1.0039      1.00000
      5       0.7387      1.00000
      6       1.2094      1.00000
      7       2.0463      1.00000
      8       3.2131      0.65688
      9       3.6853     -0.00434
     10       4.2554     -0.00000
     11       4.6883     -0.00000
     12       5.1583     -0.00000
     13       6.2227     -0.00000
     14       7.2855     -0.00000
     15       7.6122     -0.00000
     16       7.9686     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1923      1.00000
      2      -4.2577      1.00000
      3      -2.8604      1.00000
      4      -1.0039      1.00000
      5       0.7387      1.00000
      6       1.2094      1.00000
      7       2.0463      1.00000
      8       3.2131      0.65692
      9       3.6853     -0.00434
     10       4.2554     -0.00000
     11       4.6883     -0.00000
     12       5.1583     -0.00000
     13       6.2227     -0.00000
     14       7.2857     -0.00000
     15       7.6121     -0.00000
     16       7.9691     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1923      1.00000
      2      -4.2577      1.00000
      3      -2.8604      1.00000
      4      -1.0039      1.00000
      5       0.7387      1.00000
      6       1.2094      1.00000
      7       2.0463      1.00000
      8       3.2131      0.65688
      9       3.6853     -0.00434
     10       4.2554     -0.00000
     11       4.6883     -0.00000
     12       5.1583     -0.00000
     13       6.2227     -0.00000
     14       7.2855     -0.00000
     15       7.6121     -0.00000
     16       7.9685     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1923      1.00000
      2      -4.2577      1.00000
      3      -2.8604      1.00000
      4      -1.0039      1.00000
      5       0.7387      1.00000
      6       1.2094      1.00000
      7       2.0463      1.00000
      8       3.2131      0.65684
      9       3.6853     -0.00434
     10       4.2554     -0.00000
     11       4.6883     -0.00000
     12       5.1583     -0.00000
     13       6.2227     -0.00000
     14       7.2857     -0.00000
     15       7.6121     -0.00000
     16       7.9692     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4807      1.00000
      2      -2.4441      1.00000
      3      -1.5570      1.00000
      4      -1.5407      1.00000
      5      -0.4217      1.00000
      6      -0.0142      1.00000
      7       1.5100      1.00000
      8       2.2032      1.00000
      9       3.3220      0.21270
     10       3.6801     -0.00482
     11       4.4277     -0.00000
     12       5.1186     -0.00000
     13       6.0719     -0.00000
     14       6.6753     -0.00000
     15       6.9371     -0.00000
     16       7.6573     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4807      1.00000
      2      -2.4441      1.00000
      3      -1.5570      1.00000
      4      -1.5407      1.00000
      5      -0.4217      1.00000
      6      -0.0142      1.00000
      7       1.5100      1.00000
      8       2.2032      1.00000
      9       3.3220      0.21269
     10       3.6802     -0.00482
     11       4.4277     -0.00000
     12       5.1186     -0.00000
     13       6.0719     -0.00000
     14       6.6754     -0.00000
     15       6.9372     -0.00000
     16       7.6587     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4807      1.00000
      2      -2.4441      1.00000
      3      -1.5570      1.00000
      4      -1.5407      1.00000
      5      -0.4217      1.00000
      6      -0.0142      1.00000
      7       1.5100      1.00000
      8       2.2032      1.00000
      9       3.3220      0.21270
     10       3.6801     -0.00482
     11       4.4277     -0.00000
     12       5.1186     -0.00000
     13       6.0720     -0.00000
     14       6.6753     -0.00000
     15       6.9371     -0.00000
     16       7.6566     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7596      1.00000
      2      -1.8408      1.00000
      3      -0.4987      1.00000
      4       0.2179      1.00000
      5       0.2678      1.00000
      6       0.8898      1.00000
      7       1.0902      1.00000
      8       1.3857      1.00000
      9       2.5325      1.00000
     10       2.5463      1.00000
     11       4.4394     -0.00000
     12       4.4424     -0.00000
     13       5.0631     -0.00000
     14       6.4654     -0.00000
     15       6.9889     -0.00000
     16       7.0077     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7596      1.00000
      2      -1.8408      1.00000
      3      -0.4987      1.00000
      4       0.2179      1.00000
      5       0.2678      1.00000
      6       0.8898      1.00000
      7       1.0902      1.00000
      8       1.3857      1.00000
      9       2.5325      1.00000
     10       2.5463      1.00000
     11       4.4394     -0.00000
     12       4.4424     -0.00000
     13       5.0631     -0.00000
     14       6.4654     -0.00000
     15       6.9888     -0.00000
     16       7.0077     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7596      1.00000
      2      -1.8408      1.00000
      3      -0.4987      1.00000
      4       0.2179      1.00000
      5       0.2678      1.00000
      6       0.8898      1.00000
      7       1.0902      1.00000
      8       1.3857      1.00000
      9       2.5325      1.00000
     10       2.5463      1.00000
     11       4.4394     -0.00000
     12       4.4424     -0.00000
     13       5.0631     -0.00000
     14       6.4653     -0.00000
     15       6.9888     -0.00000
     16       7.0077     -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
  8.062  13.763   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.763  23.487   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.763  23.487  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.518 -62.758   0.000  -0.035   0.000  -0.000  -0.029  -0.000
-62.758  33.515  -0.000   0.010  -0.000   0.000   0.017   0.000
  0.000  -0.000   2.101   0.000  -0.000  -0.326  -0.000   0.000
 -0.035   0.010   0.000   1.636   0.000  -0.000  -0.252  -0.000
  0.000  -0.000  -0.000   0.000   2.101   0.000  -0.000  -0.326
 -0.000   0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.029   0.017  -0.000  -0.252  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.8632: real time    203.2942
    FORNL :  cpu time      0.4493: real time      0.4544
    FORCOR:  cpu time      1.9560: real time      1.9679
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E-05 -.112E-05 0.183E+03   0.390E-13 0.285E-13 -.181E+03   0.106E-05 0.120E-05 -.128E+01
   -.176E-05 -.462E-06 0.913E+02   -.178E-15 0.158E-14 -.914E+02   0.491E-06 -.321E-06 0.808E-01
   -.724E-05 -.117E-04 -.303E+00   -.136E-12 -.770E-13 0.298E+00   0.874E-05 0.145E-04 0.188E-01
   -.133E-05 -.357E-05 -.917E+02   0.133E-12 0.732E-13 0.918E+02   0.467E-05 0.477E-05 -.965E-02
   -.318E-04 0.189E-04 -.182E+03   -.456E-13 -.231E-13 0.181E+03   0.315E-04 -.207E-04 0.119E+01
 -----------------------------------------------------------------------------------------------
   -.467E-04 0.151E-05 0.168E-03   -.971E-14 0.313E-14 0.000E+00   0.464E-04 -.565E-06 -.455E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000000     -0.117345
      0.00000      0.00000      2.34019        -0.000001     -0.000001      0.009021
      1.42873      0.82488      4.66629         0.000001      0.000002      0.013712
      2.85746      1.64976      6.99575         0.000003      0.000001      0.032586
      0.00000      0.00000      9.35487        -0.000002     -0.000002      0.062026
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.004806


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89618863 eV

  energy  without entropy=      -13.88714190  energy(sigma->0) =      -13.89317305
 
 d Force = 0.1410344E-02[ 0.964E-03, 0.186E-02]  d Energy = 0.1483278E-02-0.729E-04
 d Force = 0.2209024E+01[ 0.220E+01, 0.221E+01]  d Ewald  = 0.2209025E+01-0.127E-05


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


    POTLOK:  cpu time      1.9667: real time      1.9778


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.250E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.9392
 eigenvalue spectrum of G is  3.9392


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


    WAVPRE:  cpu time      0.0060: real time      0.0507
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0670: real time      0.0673
    POTLOK:  cpu time      1.9647: real time      1.9761
    EDDIAG:  cpu time    278.3613: real time    280.6644
    CHARGE:  cpu time      0.2009: real time      0.2025
 writing wavefunctions
     LOOP+:  cpu time   4152.6753: real time   4187.3239


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


    POTLOK:  cpu time      0.7224: real time      0.7283
    SETDIJ:  cpu time      1.2446: real time      1.2498
    TRIAL :  cpu time    278.3461: real time    280.6593
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2013: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    280.5251: real time    282.8522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5994060E-03  (-0.7182686E-03)
 number of electron      15.0000000 magnetization      -0.0000143
 augmentation part       -0.0022733 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.26697645
  -Hartree energ DENC   =      -700.79681353
  -exchange      EXHF   =        33.26549619
  -V(xc)+E(xc)   XCENC  =       -83.54605960
  PAW double counting   =    102749.48897373  -102648.53528658
  entropy T*S    EENTRO =        -0.00936813
  eigenvalues    EBANDS =       -34.61088738
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89558221 eV

  energy without entropy =      -13.88621409  energy(sigma->0) =      -13.89245950
  exchange ACFDT corr.  =        -0.00988853  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2431: real time      1.2484
    TRIAL :  cpu time    279.5222: real time    281.8397
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    281.6921: real time    284.0221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4738303E-03  (-0.4275574E-03)
 number of electron      15.0000000 magnetization      -0.0000144
 augmentation part       -0.0022698 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.26697645
  -Hartree energ DENC   =      -700.33120453
  -exchange      EXHF   =        33.26319168
  -V(xc)+E(xc)   XCENC  =       -83.54691565
  PAW double counting   =    102751.70703390  -102650.75334142
  entropy T*S    EENTRO =        -0.00940618
  eigenvalues    EBANDS =       -35.07381260
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89605604 eV

  energy without entropy =      -13.88664987  energy(sigma->0) =      -13.89292065
  exchange ACFDT corr.  =        -0.00985682  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2427: real time      1.2480
    TRIAL :  cpu time    280.4849: real time    282.7943
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    282.6544: real time    284.9764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2934637E-03  (-0.2261707E-03)
 number of electron      15.0000000 magnetization      -0.0000145
 augmentation part       -0.0022669 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.26697645
  -Hartree energ DENC   =      -700.11616244
  -exchange      EXHF   =        33.26140641
  -V(xc)+E(xc)   XCENC  =       -83.54756575
  PAW double counting   =    102752.18483351  -102651.23111503
  entropy T*S    EENTRO =        -0.00945059
  eigenvalues    EBANDS =       -35.28670072
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89634951 eV

  energy without entropy =      -13.88689892  energy(sigma->0) =      -13.89319931
  exchange ACFDT corr.  =        -0.00987182  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7278
    SETDIJ:  cpu time      1.2431: real time      1.2483
    TRIAL :  cpu time    280.8348: real time    283.1382
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2011: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    283.0052: real time    285.3208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1439358E-03  (-0.1127840E-03)
 number of electron      15.0000000 magnetization      -0.0000145
 augmentation part       -0.0022688 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.26697645
  -Hartree energ DENC   =      -700.20494733
  -exchange      EXHF   =        33.26096358
  -V(xc)+E(xc)   XCENC  =       -83.54773336
  PAW double counting   =    102752.62211136  -102651.66844952
  entropy T*S    EENTRO =        -0.00946294
  eigenvalues    EBANDS =       -35.19734828
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89649344 eV

  energy without entropy =      -13.88703050  energy(sigma->0) =      -13.89333913
  exchange ACFDT corr.  =        -0.00990700  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7283
    SETDIJ:  cpu time      1.2368: real time      1.2420
    TRIAL :  cpu time    280.2678: real time    282.5549
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2008: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    282.4319: real time    284.7312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7518957E-04  (-0.6732674E-04)
 number of electron      15.0000000 magnetization      -0.0000145
 augmentation part       -0.0022723 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.26697645
  -Hartree energ DENC   =      -700.28887619
  -exchange      EXHF   =        33.26116542
  -V(xc)+E(xc)   XCENC  =       -83.54768222
  PAW double counting   =    102756.76004789  -102655.80643145
  entropy T*S    EENTRO =        -0.00945009
  eigenvalues    EBANDS =       -35.11368983
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89656863 eV

  energy without entropy =      -13.88711854  energy(sigma->0) =      -13.89341860
  exchange ACFDT corr.  =        -0.00998830  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2375: real time      1.2427
    TRIAL :  cpu time    279.9117: real time    282.1866
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2006: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time    282.0754: real time    284.3627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4878876E-04  (-0.3316710E-04)
 number of electron      15.0000000 magnetization      -0.0000146
 augmentation part       -0.0022739 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.26697645
  -Hartree energ DENC   =      -700.26827374
  -exchange      EXHF   =        33.26142411
  -V(xc)+E(xc)   XCENC  =       -83.54761443
  PAW double counting   =    102765.19966888  -102664.24613875
  entropy T*S    EENTRO =        -0.00943797
  eigenvalues    EBANDS =       -35.13459409
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89661742 eV

  energy without entropy =      -13.88717945  energy(sigma->0) =      -13.89347143
  exchange ACFDT corr.  =        -0.00996991  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2434: real time      1.2486
    TRIAL :  cpu time    278.9033: real time    281.1863
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    281.0736: real time    283.3690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2029509E-04  (-0.1614934E-04)
 number of electron      15.0000000 magnetization      -0.0000146
 augmentation part       -0.0022722 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.26697645
  -Hartree energ DENC   =      -700.24674815
  -exchange      EXHF   =        33.26167601
  -V(xc)+E(xc)   XCENC  =       -83.54753951
  PAW double counting   =    102774.24665672  -102673.29319662
  entropy T*S    EENTRO =        -0.00943772
  eigenvalues    EBANDS =       -35.15640889
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89663772 eV

  energy without entropy =      -13.88719999  energy(sigma->0) =      -13.89349181
  exchange ACFDT corr.  =        -0.00992027  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7279
    SETDIJ:  cpu time      1.2429: real time      1.2481
    TRIAL :  cpu time    280.3857: real time    282.6571
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2013: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    282.5555: real time    284.8392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1247703E-04  (-0.1112048E-04)
 number of electron      15.0000000 magnetization      -0.0000147
 augmentation part       -0.0022683 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.26697645
  -Hartree energ DENC   =      -700.27676490
  -exchange      EXHF   =        33.26191107
  -V(xc)+E(xc)   XCENC  =       -83.54745815
  PAW double counting   =    102782.46795111  -102681.51449515
  entropy T*S    EENTRO =        -0.00944377
  eigenvalues    EBANDS =       -35.12671715
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89665019 eV

  energy without entropy =      -13.88720642  energy(sigma->0) =      -13.89350227
  exchange ACFDT corr.  =        -0.00992311  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7271
    SETDIJ:  cpu time      1.2373: real time      1.2425
    TRIAL :  cpu time    280.3288: real time    282.6210
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    277.6730: real time    279.9454
    CHARGE:  cpu time      0.2000: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    560.1642: real time    564.7421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7981405E-05  (-0.6743118E-05)
 number of electron      15.0000000 magnetization      -0.0000147
 augmentation part       -0.0022641 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.26697645
  -Hartree energ DENC   =      -700.30807465
  -exchange      EXHF   =        33.26191805
  -V(xc)+E(xc)   XCENC  =       -83.54742483
  PAW double counting   =    102790.02057288  -102689.06710736
  entropy T*S    EENTRO =        -0.00944842
  eigenvalues    EBANDS =       -35.09554015
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89665817 eV

  energy without entropy =      -13.88720976  energy(sigma->0) =      -13.89350870
  exchange ACFDT corr.  =        -0.00992896  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9702


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7645       2 -69.7995       3 -69.8754       4 -69.7879       5 -69.7592
 
 
 
 E-fermi :   3.2576     XC(G=0):  -5.1178     alpha+bet : -8.9779

 Fermi energy:         3.2575771372

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9150      1.00000
      2      -9.9795      1.00000
      3      -8.5925      1.00000
      4      -6.7290      1.00000
      5      -4.3115      1.00000
      6      -1.5560      1.00000
      7       1.6478      1.00000
      8       4.6450     -0.00000
      9       5.3937     -0.00000
     10       7.9233     -0.00000
     11       7.9939     -0.00000
     12      11.8911      0.00000
     13      12.1922      0.00000
     14      16.0527      0.00000
     15      16.2853      0.00000
     16      16.6056      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6146      1.00000
      2      -9.6787      1.00000
      3      -8.2904      1.00000
      4      -6.4244      1.00000
      5      -3.9999      1.00000
      6      -1.2517      1.00000
      7       1.9564      1.00000
      8       4.9084     -0.00000
      9       5.6449     -0.00000
     10       8.1642     -0.00000
     11       8.2306     -0.00000
     12      12.0187      0.00000
     13      12.2863      0.00000
     14      12.4727      0.00000
     15      13.2462      0.00000
     16      14.0577      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6146      1.00000
      2      -9.6787      1.00000
      3      -8.2904      1.00000
      4      -6.4244      1.00000
      5      -3.9999      1.00000
      6      -1.2517      1.00000
      7       1.9564      1.00000
      8       4.9084     -0.00000
      9       5.6449     -0.00000
     10       8.1642     -0.00000
     11       8.2306     -0.00000
     12      12.0188      0.00000
     13      12.2863      0.00000
     14      12.4726      0.00000
     15      13.2486      0.00000
     16      14.0013      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6146      1.00000
      2      -9.6787      1.00000
      3      -8.2904      1.00000
      4      -6.4244      1.00000
      5      -3.9999      1.00000
      6      -1.2517      1.00000
      7       1.9564      1.00000
      8       4.9084     -0.00000
      9       5.6449     -0.00000
     10       8.1642     -0.00000
     11       8.2306     -0.00000
     12      12.0187      0.00000
     13      12.2864      0.00000
     14      12.4725      0.00000
     15      13.2470      0.00000
     16      14.0733      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7130      1.00000
      2      -8.7760      1.00000
      3      -7.3839      1.00000
      4      -5.5109      1.00000
      5      -3.0684      1.00000
      6      -0.3428      1.00000
      7       2.8475      1.00669
      8       5.6465     -0.00000
      9       6.3819     -0.00000
     10       7.9856     -0.00000
     11       8.7530      0.00000
     12       8.9138      0.00000
     13       9.3290      0.00000
     14      10.0706      0.00000
     15      11.5891      0.00000
     16      12.6872      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7130      1.00000
      2      -8.7760      1.00000
      3      -7.3839      1.00000
      4      -5.5109      1.00000
      5      -3.0684      1.00000
      6      -0.3428      1.00000
      7       2.8475      1.00669
      8       5.6465     -0.00000
      9       6.3819     -0.00000
     10       7.9856     -0.00000
     11       8.7530      0.00000
     12       8.9138      0.00000
     13       9.3289      0.00000
     14      10.0706      0.00000
     15      11.5843      0.00000
     16      12.6825      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7130      1.00000
      2      -8.7760      1.00000
      3      -7.3839      1.00000
      4      -5.5109      1.00000
      5      -3.0684      1.00000
      6      -0.3428      1.00000
      7       2.8475      1.00669
      8       5.6465     -0.00000
      9       6.3819     -0.00000
     10       7.9856     -0.00000
     11       8.7530      0.00000
     12       8.9138      0.00000
     13       9.3289      0.00000
     14      10.0706      0.00000
     15      11.5884      0.00000
     16      12.7711      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2082      1.00000
      2      -7.2693      1.00000
      3      -5.8715      1.00000
      4      -3.9910      1.00000
      5      -1.5363      1.00000
      6       1.1229      1.00000
      7       3.5483     -0.03006
      8       4.4302     -0.00000
      9       5.0284     -0.00000
     10       6.0777     -0.00000
     11       7.1023     -0.00000
     12       7.6701     -0.00000
     13       7.8322     -0.00000
     14       9.7767      0.00000
     15      10.1280      0.00000
     16      10.3769      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2082      1.00000
      2      -7.2693      1.00000
      3      -5.8715      1.00000
      4      -3.9910      1.00000
      5      -1.5363      1.00000
      6       1.1229      1.00000
      7       3.5483     -0.03006
      8       4.4302     -0.00000
      9       5.0284     -0.00000
     10       6.0777     -0.00000
     11       7.1023     -0.00000
     12       7.6701     -0.00000
     13       7.8322     -0.00000
     14       9.7767      0.00000
     15      10.1281      0.00000
     16      10.3781      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2082      1.00000
      2      -7.2693      1.00000
      3      -5.8715      1.00000
      4      -3.9910      1.00000
      5      -1.5363      1.00000
      6       1.1229      1.00000
      7       3.5483     -0.03006
      8       4.4302     -0.00000
      9       5.0284     -0.00000
     10       6.0777     -0.00000
     11       7.1023     -0.00000
     12       7.6701     -0.00000
     13       7.8322     -0.00000
     14       9.7768      0.00000
     15      10.1279      0.00000
     16      10.3771      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0946      1.00000
      2      -5.1547      1.00000
      3      -3.7556      1.00000
      4      -1.8944      1.00000
      5      -0.1466      1.00000
      6       0.3524      1.00000
      7       1.2082      1.00000
      8       2.4622      1.00000
      9       3.4018      0.03453
     10       4.2101     -0.00000
     11       6.2575     -0.00000
     12       6.5949     -0.00000
     13       8.6175     -0.00000
     14       9.0342      0.00000
     15       9.4028      0.00000
     16      10.7514      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0946      1.00000
      2      -5.1547      1.00000
      3      -3.7556      1.00000
      4      -1.8944      1.00000
      5      -0.1466      1.00000
      6       0.3524      1.00000
      7       1.2082      1.00000
      8       2.4622      1.00000
      9       3.4018      0.03454
     10       4.2101     -0.00000
     11       6.2575     -0.00000
     12       6.5949     -0.00000
     13       8.6175     -0.00000
     14       9.0345      0.00000
     15       9.4028      0.00000
     16      10.8245      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0946      1.00000
      2      -5.1547      1.00000
      3      -3.7556      1.00000
      4      -1.8944      1.00000
      5      -0.1466      1.00000
      6       0.3524      1.00000
      7       1.2082      1.00000
      8       2.4622      1.00000
      9       3.4018      0.03454
     10       4.2101     -0.00000
     11       6.2575     -0.00000
     12       6.5949     -0.00000
     13       8.6178     -0.00000
     14       9.0342      0.00000
     15       9.4027      0.00000
     16      10.6468      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3852      1.00000
      2      -3.3532      1.00000
      3      -2.4485      1.00000
      4      -2.4392      1.00000
      5      -1.2946      1.00000
      6      -0.8881      1.00000
      7       0.6535      1.00000
      8       1.3687      1.00000
      9       3.4090      0.02259
     10       3.5194     -0.03460
     11       5.7065     -0.00000
     12       6.0417     -0.00000
     13       8.4196     -0.00000
     14       8.8824      0.00000
     15      10.5458      0.00000
     16      11.3619      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3852      1.00000
      2      -3.3532      1.00000
      3      -2.4485      1.00000
      4      -2.4392      1.00000
      5      -1.2946      1.00000
      6      -0.8881      1.00000
      7       0.6535      1.00000
      8       1.3687      1.00000
      9       3.4090      0.02260
     10       3.5194     -0.03460
     11       5.7065     -0.00000
     12       6.0417     -0.00000
     13       8.4196     -0.00000
     14       8.8819      0.00000
     15      10.2859      0.00000
     16      10.7077      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3852      1.00000
      2      -3.3532      1.00000
      3      -2.4485      1.00000
      4      -2.4392      1.00000
      5      -1.2946      1.00000
      6      -0.8881      1.00000
      7       0.6535      1.00000
      8       1.3687      1.00000
      9       3.4090      0.02259
     10       3.5194     -0.03460
     11       5.7065     -0.00000
     12       6.0417     -0.00000
     13       8.4196     -0.00000
     14       8.8819      0.00000
     15      10.5156      0.00000
     16      10.6221      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0136      1.00000
      2      -9.0770      1.00000
      3      -7.6861      1.00000
      4      -5.8153      1.00000
      5      -3.3783      1.00000
      6      -0.6448      1.00000
      7       2.5582      1.00000
      8       5.4191     -0.00000
      9       6.1425     -0.00000
     10       8.6102     -0.00000
     11       8.6373     -0.00000
     12      10.4625      0.00000
     13      10.5169      0.00000
     14      11.0161      0.00000
     15      11.1910      0.00000
     16      12.0542      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0136      1.00000
      2      -9.0770      1.00000
      3      -7.6861      1.00000
      4      -5.8153      1.00000
      5      -3.3783      1.00000
      6      -0.6448      1.00000
      7       2.5582      1.00000
      8       5.4191     -0.00000
      9       6.1425     -0.00000
     10       8.6102     -0.00000
     11       8.6373     -0.00000
     12      10.4626      0.00000
     13      10.5172      0.00000
     14      11.0234      0.00000
     15      11.1830      0.00000
     16      12.1526      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0136      1.00000
      2      -9.0770      1.00000
      3      -7.6861      1.00000
      4      -5.8153      1.00000
      5      -3.3783      1.00000
      6      -0.6448      1.00000
      7       2.5582      1.00000
      8       5.4191     -0.00000
      9       6.1425     -0.00000
     10       8.6102     -0.00000
     11       8.6373     -0.00000
     12      10.4625      0.00000
     13      10.5164      0.00000
     14      11.0158      0.00000
     15      11.1854      0.00000
     16      12.0655      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8104      1.00000
      2      -7.8722      1.00000
      3      -6.4767      1.00000
      4      -4.5982      1.00000
      5      -2.1442      1.00000
      6       0.5533      1.00000
      7       3.6589     -0.00792
      8       5.8454     -0.00000
      9       6.7051     -0.00000
     10       7.0450     -0.00000
     11       7.2118     -0.00000
     12       8.2173     -0.00000
     13       8.7836      0.00000
     14       9.3984      0.00000
     15       9.8038      0.00000
     16       9.9740      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8104      1.00000
      2      -7.8722      1.00000
      3      -6.4767      1.00000
      4      -4.5982      1.00000
      5      -2.1442      1.00000
      6       0.5533      1.00000
      7       3.6589     -0.00792
      8       5.8454     -0.00000
      9       6.7051     -0.00000
     10       7.0450     -0.00000
     11       7.2118     -0.00000
     12       8.2173     -0.00000
     13       8.7836      0.00000
     14       9.3933      0.00000
     15       9.7960      0.00000
     16       9.9712      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8104      1.00000
      2      -7.8722      1.00000
      3      -6.4767      1.00000
      4      -4.5982      1.00000
      5      -2.1442      1.00000
      6       0.5533      1.00000
      7       3.6589     -0.00792
      8       5.8454     -0.00000
      9       6.7051     -0.00000
     10       7.0450     -0.00000
     11       7.2118     -0.00000
     12       8.2174     -0.00000
     13       8.7860      0.00000
     14       9.4128      0.00000
     15       9.8039      0.00000
     16       9.9537      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8104      1.00000
      2      -7.8722      1.00000
      3      -6.4767      1.00000
      4      -4.5982      1.00000
      5      -2.1442      1.00000
      6       0.5533      1.00000
      7       3.6589     -0.00792
      8       5.8454     -0.00000
      9       6.7051     -0.00000
     10       7.0450     -0.00000
     11       7.2118     -0.00000
     12       8.2173     -0.00000
     13       8.7838      0.00000
     14       9.3875      0.00000
     15       9.7996      0.00000
     16       9.9733      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8104      1.00000
      2      -7.8722      1.00000
      3      -6.4767      1.00000
      4      -4.5982      1.00000
      5      -2.1442      1.00000
      6       0.5533      1.00000
      7       3.6589     -0.00792
      8       5.8454     -0.00000
      9       6.7051     -0.00000
     10       7.0450     -0.00000
     11       7.2118     -0.00000
     12       8.2174     -0.00000
     13       8.7836      0.00000
     14       9.3840      0.00000
     15       9.8068      0.00000
     16       9.9552      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8104      1.00000
      2      -7.8722      1.00000
      3      -6.4767      1.00000
      4      -4.5982      1.00000
      5      -2.1442      1.00000
      6       0.5533      1.00000
      7       3.6589     -0.00792
      8       5.8454     -0.00000
      9       6.7051     -0.00000
     10       7.0450     -0.00000
     11       7.2118     -0.00000
     12       8.2174     -0.00000
     13       8.7840      0.00000
     14       9.3845      0.00000
     15       9.8001      0.00000
     16       9.9174      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0009      1.00000
      2      -6.0611      1.00000
      3      -4.6613      1.00000
      4      -2.7822      1.00000
      5      -0.3592      1.00000
      6       1.7948      1.00000
      7       2.4475      1.00000
      8       3.2222      0.65419
      9       4.4261     -0.00000
     10       5.5187     -0.00000
     11       6.1255     -0.00000
     12       7.4616     -0.00000
     13       8.1020     -0.00000
     14       8.3984     -0.00000
     15       8.7119     -0.00000
     16       8.9236      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0009      1.00000
      2      -6.0611      1.00000
      3      -4.6613      1.00000
      4      -2.7822      1.00000
      5      -0.3592      1.00000
      6       1.7948      1.00000
      7       2.4475      1.00000
      8       3.2222      0.65426
      9       4.4261     -0.00000
     10       5.5187     -0.00000
     11       6.1255     -0.00000
     12       7.4616     -0.00000
     13       8.1020     -0.00000
     14       8.3998     -0.00000
     15       8.7117     -0.00000
     16       8.9230      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0009      1.00000
      2      -6.0611      1.00000
      3      -4.6613      1.00000
      4      -2.7822      1.00000
      5      -0.3592      1.00000
      6       1.7948      1.00000
      7       2.4475      1.00000
      8       3.2222      0.65421
      9       4.4261     -0.00000
     10       5.5187     -0.00000
     11       6.1255     -0.00000
     12       7.4616     -0.00000
     13       8.1034     -0.00000
     14       8.3993     -0.00000
     15       8.7142     -0.00000
     16       9.1069      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0009      1.00000
      2      -6.0611      1.00000
      3      -4.6613      1.00000
      4      -2.7822      1.00000
      5      -0.3592      1.00000
      6       1.7948      1.00000
      7       2.4475      1.00000
      8       3.2222      0.65419
      9       4.4261     -0.00000
     10       5.5187     -0.00000
     11       6.1255     -0.00000
     12       7.4616     -0.00000
     13       8.1017     -0.00000
     14       8.3984     -0.00000
     15       8.7106     -0.00000
     16       8.9230      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0009      1.00000
      2      -6.0611      1.00000
      3      -4.6613      1.00000
      4      -2.7822      1.00000
      5      -0.3592      1.00000
      6       1.7948      1.00000
      7       2.4475      1.00000
      8       3.2222      0.65421
      9       4.4261     -0.00000
     10       5.5187     -0.00000
     11       6.1255     -0.00000
     12       7.4616     -0.00000
     13       8.1018     -0.00000
     14       8.3985     -0.00000
     15       8.7106     -0.00000
     16       8.9231      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0009      1.00000
      2      -6.0611      1.00000
      3      -4.6613      1.00000
      4      -2.7822      1.00000
      5      -0.3592      1.00000
      6       1.7948      1.00000
      7       2.4475      1.00000
      8       3.2222      0.65426
      9       4.4261     -0.00000
     10       5.5187     -0.00000
     11       6.1255     -0.00000
     12       7.4616     -0.00000
     13       8.1020     -0.00000
     14       8.3989     -0.00000
     15       8.7105     -0.00000
     16       8.9274      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5784      1.00000
      2      -3.6425      1.00000
      3      -2.2604      1.00000
      4      -1.5595      1.00000
      5      -0.7768      1.00000
      6      -0.3628      1.00000
      7       0.8856      1.00000
      8       2.3101      1.00000
      9       2.8420      1.00602
     10       4.7203     -0.00000
     11       5.0908     -0.00000
     12       6.9003     -0.00000
     13       7.4693     -0.00000
     14       7.7804     -0.00000
     15       8.4293     -0.00000
     16       9.3447      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5784      1.00000
      2      -3.6425      1.00000
      3      -2.2604      1.00000
      4      -1.5595      1.00000
      5      -0.7768      1.00000
      6      -0.3628      1.00000
      7       0.8856      1.00000
      8       2.3101      1.00000
      9       2.8420      1.00602
     10       4.7203     -0.00000
     11       5.0908     -0.00000
     12       6.9003     -0.00000
     13       7.4693     -0.00000
     14       7.7805     -0.00000
     15       8.4294     -0.00000
     16       9.3817      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5784      1.00000
      2      -3.6425      1.00000
      3      -2.2604      1.00000
      4      -1.5595      1.00000
      5      -0.7768      1.00000
      6      -0.3628      1.00000
      7       0.8856      1.00000
      8       2.3101      1.00000
      9       2.8420      1.00602
     10       4.7203     -0.00000
     11       5.0908     -0.00000
     12       6.9003     -0.00000
     13       7.4693     -0.00000
     14       7.7803     -0.00000
     15       8.4346     -0.00000
     16       9.3737      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5784      1.00000
      2      -3.6425      1.00000
      3      -2.2604      1.00000
      4      -1.5595      1.00000
      5      -0.7768      1.00000
      6      -0.3628      1.00000
      7       0.8856      1.00000
      8       2.3101      1.00000
      9       2.8420      1.00602
     10       4.7203     -0.00000
     11       5.0908     -0.00000
     12       6.9003     -0.00000
     13       7.4693     -0.00000
     14       7.7804     -0.00000
     15       8.4298     -0.00000
     16       9.4962      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5784      1.00000
      2      -3.6425      1.00000
      3      -2.2604      1.00000
      4      -1.5595      1.00000
      5      -0.7768      1.00000
      6      -0.3628      1.00000
      7       0.8856      1.00000
      8       2.3101      1.00000
      9       2.8420      1.00602
     10       4.7203     -0.00000
     11       5.0908     -0.00000
     12       6.9003     -0.00000
     13       7.4693     -0.00000
     14       7.7803     -0.00000
     15       8.4295     -0.00000
     16       9.5064      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5784      1.00000
      2      -3.6425      1.00000
      3      -2.2604      1.00000
      4      -1.5595      1.00000
      5      -0.7768      1.00000
      6      -0.3628      1.00000
      7       0.8856      1.00000
      8       2.3101      1.00000
      9       2.8420      1.00602
     10       4.7203     -0.00000
     11       5.0908     -0.00000
     12       6.9003     -0.00000
     13       7.4692     -0.00000
     14       7.7803     -0.00000
     15       8.4296     -0.00000
     16       9.3259      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -6.3628      1.00000
      3      -4.9639      1.00000
      4      -3.0822      1.00000
      5      -0.6353      1.00000
      6       1.9714      1.00000
      7       4.2513     -0.00000
      8       4.6544     -0.00000
      9       5.2957     -0.00000
     10       5.5581     -0.00000
     11       6.1042     -0.00000
     12       6.5858     -0.00000
     13       7.1194     -0.00000
     14       7.8496     -0.00000
     15       8.4181     -0.00000
     16       8.7529      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -6.3628      1.00000
      3      -4.9639      1.00000
      4      -3.0822      1.00000
      5      -0.6353      1.00000
      6       1.9714      1.00000
      7       4.2513     -0.00000
      8       4.6544     -0.00000
      9       5.2957     -0.00000
     10       5.5581     -0.00000
     11       6.1042     -0.00000
     12       6.5858     -0.00000
     13       7.1194     -0.00000
     14       7.8610     -0.00000
     15       8.4173     -0.00000
     16       8.8548      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -6.3628      1.00000
      3      -4.9639      1.00000
      4      -3.0822      1.00000
      5      -0.6353      1.00000
      6       1.9714      1.00000
      7       4.2513     -0.00000
      8       4.6544     -0.00000
      9       5.2957     -0.00000
     10       5.5581     -0.00000
     11       6.1042     -0.00000
     12       6.5858     -0.00000
     13       7.1194     -0.00000
     14       7.8473     -0.00000
     15       8.4209     -0.00000
     16       8.6982     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1819      1.00000
      2      -4.2440      1.00000
      3      -2.8513      1.00000
      4      -1.0018      1.00000
      5       0.7472      1.00000
      6       1.2164      1.00000
      7       2.0547      1.00000
      8       3.2211      0.65727
      9       3.6941     -0.00439
     10       4.2614     -0.00000
     11       4.6952     -0.00000
     12       5.1639     -0.00000
     13       6.2292     -0.00000
     14       7.2846     -0.00000
     15       7.6129     -0.00000
     16       7.9972     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1819      1.00000
      2      -4.2440      1.00000
      3      -2.8513      1.00000
      4      -1.0018      1.00000
      5       0.7473      1.00000
      6       1.2164      1.00000
      7       2.0547      1.00000
      8       3.2211      0.65731
      9       3.6941     -0.00439
     10       4.2614     -0.00000
     11       4.6952     -0.00000
     12       5.1639     -0.00000
     13       6.2292     -0.00000
     14       7.2845     -0.00000
     15       7.6115     -0.00000
     16       7.9700     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1819      1.00000
      2      -4.2440      1.00000
      3      -2.8513      1.00000
      4      -1.0018      1.00000
      5       0.7473      1.00000
      6       1.2164      1.00000
      7       2.0547      1.00000
      8       3.2211      0.65728
      9       3.6941     -0.00439
     10       4.2614     -0.00000
     11       4.6952     -0.00000
     12       5.1639     -0.00000
     13       6.2292     -0.00000
     14       7.2846     -0.00000
     15       7.6115     -0.00000
     16       7.9703     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1819      1.00000
      2      -4.2440      1.00000
      3      -2.8513      1.00000
      4      -1.0018      1.00000
      5       0.7473      1.00000
      6       1.2164      1.00000
      7       2.0547      1.00000
      8       3.2211      0.65726
      9       3.6941     -0.00439
     10       4.2614     -0.00000
     11       4.6952     -0.00000
     12       5.1639     -0.00000
     13       6.2292     -0.00000
     14       7.2845     -0.00000
     15       7.6118     -0.00000
     16       7.9699     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1819      1.00000
      2      -4.2440      1.00000
      3      -2.8513      1.00000
      4      -1.0018      1.00000
      5       0.7472      1.00000
      6       1.2164      1.00000
      7       2.0547      1.00000
      8       3.2211      0.65728
      9       3.6941     -0.00439
     10       4.2614     -0.00000
     11       4.6952     -0.00000
     12       5.1639     -0.00000
     13       6.2292     -0.00000
     14       7.2845     -0.00000
     15       7.6114     -0.00000
     16       7.9700     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1819      1.00000
      2      -4.2440      1.00000
      3      -2.8513      1.00000
      4      -1.0018      1.00000
      5       0.7473      1.00000
      6       1.2164      1.00000
      7       2.0547      1.00000
      8       3.2211      0.65731
      9       3.6941     -0.00439
     10       4.2614     -0.00000
     11       4.6952     -0.00000
     12       5.1639     -0.00000
     13       6.2292     -0.00000
     14       7.2845     -0.00000
     15       7.6125     -0.00000
     16       7.9701     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4703      1.00000
      2      -2.4339      1.00000
      3      -1.5438      1.00000
      4      -1.5263      1.00000
      5      -0.4115      1.00000
      6      -0.0062      1.00000
      7       1.5117      1.00000
      8       2.2053      1.00000
      9       3.3298      0.22255
     10       3.6870     -0.00496
     11       4.4309     -0.00000
     12       5.1228     -0.00000
     13       6.0787     -0.00000
     14       6.6766     -0.00000
     15       6.9396     -0.00000
     16       7.6582     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4703      1.00000
      2      -2.4339      1.00000
      3      -1.5439      1.00000
      4      -1.5263      1.00000
      5      -0.4115      1.00000
      6      -0.0062      1.00000
      7       1.5117      1.00000
      8       2.2052      1.00000
      9       3.3298      0.22257
     10       3.6870     -0.00496
     11       4.4308     -0.00000
     12       5.1228     -0.00000
     13       6.0787     -0.00000
     14       6.6766     -0.00000
     15       6.9396     -0.00000
     16       7.6581     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4703      1.00000
      2      -2.4339      1.00000
      3      -1.5438      1.00000
      4      -1.5263      1.00000
      5      -0.4115      1.00000
      6      -0.0062      1.00000
      7       1.5117      1.00000
      8       2.2052      1.00000
      9       3.3298      0.22255
     10       3.6870     -0.00496
     11       4.4308     -0.00000
     12       5.1228     -0.00000
     13       6.0787     -0.00000
     14       6.6766     -0.00000
     15       6.9396     -0.00000
     16       7.6583     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7494      1.00000
      2      -1.8271      1.00000
      3      -0.4894      1.00000
      4       0.2280      1.00000
      5       0.2776      1.00000
      6       0.8990      1.00000
      7       1.1044      1.00000
      8       1.3937      1.00000
      9       2.5382      1.00000
     10       2.5539      1.00000
     11       4.4404     -0.00000
     12       4.4434     -0.00000
     13       5.0647     -0.00000
     14       6.4675     -0.00000
     15       6.9896     -0.00000
     16       7.0060     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7494      1.00000
      2      -1.8271      1.00000
      3      -0.4894      1.00000
      4       0.2280      1.00000
      5       0.2776      1.00000
      6       0.8990      1.00000
      7       1.1044      1.00000
      8       1.3937      1.00000
      9       2.5382      1.00000
     10       2.5539      1.00000
     11       4.4404     -0.00000
     12       4.4434     -0.00000
     13       5.0647     -0.00000
     14       6.4674     -0.00000
     15       6.9895     -0.00000
     16       7.0060     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7494      1.00000
      2      -1.8271      1.00000
      3      -0.4894      1.00000
      4       0.2280      1.00000
      5       0.2776      1.00000
      6       0.8990      1.00000
      7       1.1044      1.00000
      8       1.3937      1.00000
      9       2.5383      1.00000
     10       2.5539      1.00000
     11       4.4404     -0.00000
     12       4.4434     -0.00000
     13       5.0647     -0.00000
     14       6.4674     -0.00000
     15       6.9894     -0.00000
     16       7.0059     -0.00000
 Fermi energy:         3.2575771372

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9150      1.00000
      2      -9.9795      1.00000
      3      -8.5925      1.00000
      4      -6.7290      1.00000
      5      -4.3115      1.00000
      6      -1.5560      1.00000
      7       1.6478      1.00000
      8       4.6450     -0.00000
      9       5.3937     -0.00000
     10       7.9233     -0.00000
     11       7.9938     -0.00000
     12      11.8911      0.00000
     13      12.1922      0.00000
     14      16.0533      0.00000
     15      16.1812      0.00000
     16      16.8798      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6146      1.00000
      2      -9.6787      1.00000
      3      -8.2904      1.00000
      4      -6.4244      1.00000
      5      -3.9999      1.00000
      6      -1.2517      1.00000
      7       1.9564      1.00000
      8       4.9084     -0.00000
      9       5.6449     -0.00000
     10       8.1642     -0.00000
     11       8.2306     -0.00000
     12      12.0186      0.00000
     13      12.2863      0.00000
     14      12.4725      0.00000
     15      13.2466      0.00000
     16      14.1525      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6146      1.00000
      2      -9.6787      1.00000
      3      -8.2904      1.00000
      4      -6.4244      1.00000
      5      -3.9999      1.00000
      6      -1.2517      1.00000
      7       1.9564      1.00000
      8       4.9084     -0.00000
      9       5.6449     -0.00000
     10       8.1642     -0.00000
     11       8.2306     -0.00000
     12      12.0187      0.00000
     13      12.2862      0.00000
     14      12.4725      0.00000
     15      13.2460      0.00000
     16      13.9991      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6146      1.00000
      2      -9.6787      1.00000
      3      -8.2904      1.00000
      4      -6.4244      1.00000
      5      -3.9999      1.00000
      6      -1.2517      1.00000
      7       1.9564      1.00000
      8       4.9084     -0.00000
      9       5.6449     -0.00000
     10       8.1642     -0.00000
     11       8.2306     -0.00000
     12      12.0187      0.00000
     13      12.2863      0.00000
     14      12.4725      0.00000
     15      13.2482      0.00000
     16      14.1379      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7130      1.00000
      2      -8.7760      1.00000
      3      -7.3839      1.00000
      4      -5.5109      1.00000
      5      -3.0684      1.00000
      6      -0.3428      1.00000
      7       2.8475      1.00669
      8       5.6465     -0.00000
      9       6.3819     -0.00000
     10       7.9856     -0.00000
     11       8.7530      0.00000
     12       8.9137      0.00000
     13       9.3289      0.00000
     14      10.0706      0.00000
     15      11.7483      0.00000
     16      12.6171      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7130      1.00000
      2      -8.7760      1.00000
      3      -7.3839      1.00000
      4      -5.5109      1.00000
      5      -3.0684      1.00000
      6      -0.3428      1.00000
      7       2.8475      1.00669
      8       5.6465     -0.00000
      9       6.3819     -0.00000
     10       7.9856     -0.00000
     11       8.7530      0.00000
     12       8.9137      0.00000
     13       9.3289      0.00000
     14      10.0706      0.00000
     15      11.5834      0.00000
     16      12.7225      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7130      1.00000
      2      -8.7760      1.00000
      3      -7.3839      1.00000
      4      -5.5109      1.00000
      5      -3.0684      1.00000
      6      -0.3428      1.00000
      7       2.8475      1.00669
      8       5.6465     -0.00000
      9       6.3819     -0.00000
     10       7.9856     -0.00000
     11       8.7530      0.00000
     12       8.9138      0.00000
     13       9.3289      0.00000
     14      10.0707      0.00000
     15      11.5860      0.00000
     16      12.4568      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2082      1.00000
      2      -7.2693      1.00000
      3      -5.8716      1.00000
      4      -3.9910      1.00000
      5      -1.5363      1.00000
      6       1.1229      1.00000
      7       3.5483     -0.03006
      8       4.4302     -0.00000
      9       5.0284     -0.00000
     10       6.0777     -0.00000
     11       7.1023     -0.00000
     12       7.6701     -0.00000
     13       7.8322     -0.00000
     14       9.7767      0.00000
     15      10.1280      0.00000
     16      10.3769      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2082      1.00000
      2      -7.2693      1.00000
      3      -5.8716      1.00000
      4      -3.9910      1.00000
      5      -1.5363      1.00000
      6       1.1229      1.00000
      7       3.5483     -0.03006
      8       4.4302     -0.00000
      9       5.0284     -0.00000
     10       6.0777     -0.00000
     11       7.1023     -0.00000
     12       7.6701     -0.00000
     13       7.8322     -0.00000
     14       9.7767      0.00000
     15      10.1279      0.00000
     16      10.3768      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2082      1.00000
      2      -7.2693      1.00000
      3      -5.8716      1.00000
      4      -3.9910      1.00000
      5      -1.5363      1.00000
      6       1.1229      1.00000
      7       3.5483     -0.03006
      8       4.4302     -0.00000
      9       5.0284     -0.00000
     10       6.0777     -0.00000
     11       7.1023     -0.00000
     12       7.6701     -0.00000
     13       7.8322     -0.00000
     14       9.7768      0.00000
     15      10.1281      0.00000
     16      10.3776      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0946      1.00000
      2      -5.1547      1.00000
      3      -3.7556      1.00000
      4      -1.8945      1.00000
      5      -0.1467      1.00000
      6       0.3524      1.00000
      7       1.2082      1.00000
      8       2.4622      1.00000
      9       3.4018      0.03456
     10       4.2101     -0.00000
     11       6.2575     -0.00000
     12       6.5948     -0.00000
     13       8.6175     -0.00000
     14       9.0343      0.00000
     15       9.4028      0.00000
     16      10.6655      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0946      1.00000
      2      -5.1547      1.00000
      3      -3.7556      1.00000
      4      -1.8945      1.00000
      5      -0.1467      1.00000
      6       0.3524      1.00000
      7       1.2082      1.00000
      8       2.4622      1.00000
      9       3.4018      0.03455
     10       4.2101     -0.00000
     11       6.2575     -0.00000
     12       6.5948     -0.00000
     13       8.6175     -0.00000
     14       9.0343      0.00000
     15       9.4027      0.00000
     16      10.7340      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0946      1.00000
      2      -5.1547      1.00000
      3      -3.7556      1.00000
      4      -1.8945      1.00000
      5      -0.1467      1.00000
      6       0.3524      1.00000
      7       1.2082      1.00000
      8       2.4622      1.00000
      9       3.4018      0.03456
     10       4.2101     -0.00000
     11       6.2575     -0.00000
     12       6.5948     -0.00000
     13       8.6175     -0.00000
     14       9.0341      0.00000
     15       9.4026      0.00000
     16      10.6157      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3852      1.00000
      2      -3.3532      1.00000
      3      -2.4485      1.00000
      4      -2.4392      1.00000
      5      -1.2946      1.00000
      6      -0.8881      1.00000
      7       0.6535      1.00000
      8       1.3687      1.00000
      9       3.4090      0.02260
     10       3.5194     -0.03461
     11       5.7065     -0.00000
     12       6.0417     -0.00000
     13       8.4196     -0.00000
     14       8.8822      0.00000
     15      10.5013      0.00000
     16      11.3791      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3852      1.00000
      2      -3.3532      1.00000
      3      -2.4485      1.00000
      4      -2.4392      1.00000
      5      -1.2946      1.00000
      6      -0.8881      1.00000
      7       0.6535      1.00000
      8       1.3687      1.00000
      9       3.4090      0.02260
     10       3.5194     -0.03460
     11       5.7065     -0.00000
     12       6.0417     -0.00000
     13       8.4196     -0.00000
     14       8.8823      0.00000
     15      10.3947      0.00000
     16      10.6048      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3852      1.00000
      2      -3.3532      1.00000
      3      -2.4485      1.00000
      4      -2.4392      1.00000
      5      -1.2946      1.00000
      6      -0.8881      1.00000
      7       0.6535      1.00000
      8       1.3687      1.00000
      9       3.4090      0.02260
     10       3.5194     -0.03461
     11       5.7065     -0.00000
     12       6.0417     -0.00000
     13       8.4196     -0.00000
     14       8.8819      0.00000
     15      10.5238      0.00000
     16      10.7911      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0136      1.00000
      2      -9.0770      1.00000
      3      -7.6861      1.00000
      4      -5.8153      1.00000
      5      -3.3783      1.00000
      6      -0.6448      1.00000
      7       2.5582      1.00000
      8       5.4191     -0.00000
      9       6.1425     -0.00000
     10       8.6102     -0.00000
     11       8.6373     -0.00000
     12      10.4625      0.00000
     13      10.5165      0.00000
     14      11.0163      0.00000
     15      11.1816      0.00000
     16      12.0751      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0136      1.00000
      2      -9.0770      1.00000
      3      -7.6861      1.00000
      4      -5.8153      1.00000
      5      -3.3783      1.00000
      6      -0.6448      1.00000
      7       2.5582      1.00000
      8       5.4191     -0.00000
      9       6.1425     -0.00000
     10       8.6102     -0.00000
     11       8.6373     -0.00000
     12      10.4640      0.00000
     13      10.5161      0.00000
     14      11.0170      0.00000
     15      11.1843      0.00000
     16      12.1000      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0136      1.00000
      2      -9.0770      1.00000
      3      -7.6861      1.00000
      4      -5.8153      1.00000
      5      -3.3783      1.00000
      6      -0.6448      1.00000
      7       2.5582      1.00000
      8       5.4191     -0.00000
      9       6.1425     -0.00000
     10       8.6102     -0.00000
     11       8.6373     -0.00000
     12      10.4627      0.00000
     13      10.5162      0.00000
     14      11.0163      0.00000
     15      11.1805      0.00000
     16      12.1735      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8104      1.00000
      2      -7.8722      1.00000
      3      -6.4767      1.00000
      4      -4.5982      1.00000
      5      -2.1442      1.00000
      6       0.5533      1.00000
      7       3.6589     -0.00792
      8       5.8454     -0.00000
      9       6.7051     -0.00000
     10       7.0450     -0.00000
     11       7.2118     -0.00000
     12       8.2173     -0.00000
     13       8.7836      0.00000
     14       9.3855      0.00000
     15       9.8026      0.00000
     16       9.9685      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8104      1.00000
      2      -7.8722      1.00000
      3      -6.4767      1.00000
      4      -4.5982      1.00000
      5      -2.1442      1.00000
      6       0.5533      1.00000
      7       3.6589     -0.00792
      8       5.8454     -0.00000
      9       6.7051     -0.00000
     10       7.0450     -0.00000
     11       7.2118     -0.00000
     12       8.2174     -0.00000
     13       8.7843      0.00000
     14       9.3968      0.00000
     15       9.8041      0.00000
     16       9.9680      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8104      1.00000
      2      -7.8722      1.00000
      3      -6.4767      1.00000
      4      -4.5982      1.00000
      5      -2.1442      1.00000
      6       0.5533      1.00000
      7       3.6589     -0.00792
      8       5.8454     -0.00000
      9       6.7051     -0.00000
     10       7.0450     -0.00000
     11       7.2118     -0.00000
     12       8.2173     -0.00000
     13       8.7832      0.00000
     14       9.4108      0.00000
     15       9.8047      0.00000
     16       9.9687      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8104      1.00000
      2      -7.8722      1.00000
      3      -6.4767      1.00000
      4      -4.5982      1.00000
      5      -2.1442      1.00000
      6       0.5533      1.00000
      7       3.6589     -0.00792
      8       5.8454     -0.00000
      9       6.7051     -0.00000
     10       7.0450     -0.00000
     11       7.2118     -0.00000
     12       8.2174     -0.00000
     13       8.7878      0.00000
     14       9.3922      0.00000
     15       9.8035      0.00000
     16       9.9736      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8104      1.00000
      2      -7.8722      1.00000
      3      -6.4767      1.00000
      4      -4.5982      1.00000
      5      -2.1442      1.00000
      6       0.5533      1.00000
      7       3.6589     -0.00792
      8       5.8454     -0.00000
      9       6.7051     -0.00000
     10       7.0450     -0.00000
     11       7.2118     -0.00000
     12       8.2173     -0.00000
     13       8.7835      0.00000
     14       9.3844      0.00000
     15       9.7956      0.00000
     16       9.9696      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8104      1.00000
      2      -7.8722      1.00000
      3      -6.4767      1.00000
      4      -4.5982      1.00000
      5      -2.1442      1.00000
      6       0.5533      1.00000
      7       3.6589     -0.00792
      8       5.8454     -0.00000
      9       6.7051     -0.00000
     10       7.0450     -0.00000
     11       7.2118     -0.00000
     12       8.2173     -0.00000
     13       8.7836      0.00000
     14       9.3969      0.00000
     15       9.8106      0.00000
     16       9.9629      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0009      1.00000
      2      -6.0611      1.00000
      3      -4.6613      1.00000
      4      -2.7822      1.00000
      5      -0.3592      1.00000
      6       1.7948      1.00000
      7       2.4475      1.00000
      8       3.2222      0.65431
      9       4.4261     -0.00000
     10       5.5187     -0.00000
     11       6.1255     -0.00000
     12       7.4616     -0.00000
     13       8.1017     -0.00000
     14       8.3984     -0.00000
     15       8.7114     -0.00000
     16       8.9224      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0009      1.00000
      2      -6.0611      1.00000
      3      -4.6613      1.00000
      4      -2.7822      1.00000
      5      -0.3592      1.00000
      6       1.7948      1.00000
      7       2.4475      1.00000
      8       3.2222      0.65425
      9       4.4261     -0.00000
     10       5.5187     -0.00000
     11       6.1255     -0.00000
     12       7.4616     -0.00000
     13       8.1017     -0.00000
     14       8.3982     -0.00000
     15       8.7119     -0.00000
     16       8.9238      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0009      1.00000
      2      -6.0611      1.00000
      3      -4.6613      1.00000
      4      -2.7822      1.00000
      5      -0.3592      1.00000
      6       1.7948      1.00000
      7       2.4475      1.00000
      8       3.2222      0.65429
      9       4.4261     -0.00000
     10       5.5187     -0.00000
     11       6.1255     -0.00000
     12       7.4616     -0.00000
     13       8.1018     -0.00000
     14       8.3995     -0.00000
     15       8.7112     -0.00000
     16       8.9248      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0009      1.00000
      2      -6.0611      1.00000
      3      -4.6613      1.00000
      4      -2.7822      1.00000
      5      -0.3592      1.00000
      6       1.7948      1.00000
      7       2.4475      1.00000
      8       3.2222      0.65431
      9       4.4261     -0.00000
     10       5.5187     -0.00000
     11       6.1255     -0.00000
     12       7.4616     -0.00000
     13       8.1018     -0.00000
     14       8.3987     -0.00000
     15       8.7110     -0.00000
     16       8.9244      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0009      1.00000
      2      -6.0611      1.00000
      3      -4.6613      1.00000
      4      -2.7822      1.00000
      5      -0.3592      1.00000
      6       1.7948      1.00000
      7       2.4475      1.00000
      8       3.2222      0.65429
      9       4.4261     -0.00000
     10       5.5187     -0.00000
     11       6.1255     -0.00000
     12       7.4616     -0.00000
     13       8.1024     -0.00000
     14       8.3985     -0.00000
     15       8.7105     -0.00000
     16       8.9230      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0009      1.00000
      2      -6.0611      1.00000
      3      -4.6613      1.00000
      4      -2.7822      1.00000
      5      -0.3592      1.00000
      6       1.7948      1.00000
      7       2.4475      1.00000
      8       3.2222      0.65426
      9       4.4261     -0.00000
     10       5.5187     -0.00000
     11       6.1255     -0.00000
     12       7.4616     -0.00000
     13       8.1024     -0.00000
     14       8.3995     -0.00000
     15       8.7122     -0.00000
     16       8.9485      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5785      1.00000
      2      -3.6425      1.00000
      3      -2.2604      1.00000
      4      -1.5595      1.00000
      5      -0.7768      1.00000
      6      -0.3628      1.00000
      7       0.8856      1.00000
      8       2.3101      1.00000
      9       2.8420      1.00602
     10       4.7203     -0.00000
     11       5.0908     -0.00000
     12       6.9003     -0.00000
     13       7.4693     -0.00000
     14       7.7803     -0.00000
     15       8.4294     -0.00000
     16       9.3476      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5785      1.00000
      2      -3.6425      1.00000
      3      -2.2604      1.00000
      4      -1.5595      1.00000
      5      -0.7768      1.00000
      6      -0.3628      1.00000
      7       0.8856      1.00000
      8       2.3101      1.00000
      9       2.8420      1.00602
     10       4.7203     -0.00000
     11       5.0908     -0.00000
     12       6.9003     -0.00000
     13       7.4693     -0.00000
     14       7.7803     -0.00000
     15       8.4294     -0.00000
     16       9.3917      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5785      1.00000
      2      -3.6425      1.00000
      3      -2.2604      1.00000
      4      -1.5595      1.00000
      5      -0.7768      1.00000
      6      -0.3628      1.00000
      7       0.8856      1.00000
      8       2.3101      1.00000
      9       2.8420      1.00602
     10       4.7203     -0.00000
     11       5.0908     -0.00000
     12       6.9003     -0.00000
     13       7.4692     -0.00000
     14       7.7803     -0.00000
     15       8.4299     -0.00000
     16       9.3918      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5785      1.00000
      2      -3.6425      1.00000
      3      -2.2604      1.00000
      4      -1.5595      1.00000
      5      -0.7768      1.00000
      6      -0.3628      1.00000
      7       0.8856      1.00000
      8       2.3101      1.00000
      9       2.8420      1.00602
     10       4.7203     -0.00000
     11       5.0908     -0.00000
     12       6.9003     -0.00000
     13       7.4692     -0.00000
     14       7.7803     -0.00000
     15       8.4296     -0.00000
     16       9.3253      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5785      1.00000
      2      -3.6425      1.00000
      3      -2.2604      1.00000
      4      -1.5595      1.00000
      5      -0.7768      1.00000
      6      -0.3628      1.00000
      7       0.8856      1.00000
      8       2.3101      1.00000
      9       2.8420      1.00602
     10       4.7203     -0.00000
     11       5.0908     -0.00000
     12       6.9003     -0.00000
     13       7.4692     -0.00000
     14       7.7803     -0.00000
     15       8.4296     -0.00000
     16       9.3232      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5785      1.00000
      2      -3.6425      1.00000
      3      -2.2604      1.00000
      4      -1.5595      1.00000
      5      -0.7768      1.00000
      6      -0.3628      1.00000
      7       0.8856      1.00000
      8       2.3101      1.00000
      9       2.8420      1.00602
     10       4.7203     -0.00000
     11       5.0908     -0.00000
     12       6.9003     -0.00000
     13       7.4692     -0.00000
     14       7.7803     -0.00000
     15       8.4307     -0.00000
     16       9.3668      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -6.3628      1.00000
      3      -4.9639      1.00000
      4      -3.0822      1.00000
      5      -0.6353      1.00000
      6       1.9714      1.00000
      7       4.2513     -0.00000
      8       4.6544     -0.00000
      9       5.2957     -0.00000
     10       5.5581     -0.00000
     11       6.1042     -0.00000
     12       6.5858     -0.00000
     13       7.1194     -0.00000
     14       7.8556     -0.00000
     15       8.4193     -0.00000
     16       8.8623      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -6.3628      1.00000
      3      -4.9639      1.00000
      4      -3.0822      1.00000
      5      -0.6353      1.00000
      6       1.9714      1.00000
      7       4.2513     -0.00000
      8       4.6544     -0.00000
      9       5.2957     -0.00000
     10       5.5581     -0.00000
     11       6.1042     -0.00000
     12       6.5858     -0.00000
     13       7.1194     -0.00000
     14       7.8507     -0.00000
     15       8.4179     -0.00000
     16       8.7465      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -6.3628      1.00000
      3      -4.9639      1.00000
      4      -3.0822      1.00000
      5      -0.6353      1.00000
      6       1.9714      1.00000
      7       4.2513     -0.00000
      8       4.6544     -0.00000
      9       5.2957     -0.00000
     10       5.5581     -0.00000
     11       6.1042     -0.00000
     12       6.5858     -0.00000
     13       7.1194     -0.00000
     14       7.8531     -0.00000
     15       8.4171     -0.00000
     16       8.8962      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1819      1.00000
      2      -4.2441      1.00000
      3      -2.8514      1.00000
      4      -1.0018      1.00000
      5       0.7472      1.00000
      6       1.2164      1.00000
      7       2.0547      1.00000
      8       3.2210      0.65735
      9       3.6941     -0.00439
     10       4.2614     -0.00000
     11       4.6951     -0.00000
     12       5.1639     -0.00000
     13       6.2291     -0.00000
     14       7.2845     -0.00000
     15       7.6115     -0.00000
     16       7.9700     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1819      1.00000
      2      -4.2441      1.00000
      3      -2.8514      1.00000
      4      -1.0018      1.00000
      5       0.7472      1.00000
      6       1.2164      1.00000
      7       2.0547      1.00000
      8       3.2211      0.65730
      9       3.6941     -0.00439
     10       4.2614     -0.00000
     11       4.6951     -0.00000
     12       5.1639     -0.00000
     13       6.2291     -0.00000
     14       7.2845     -0.00000
     15       7.6120     -0.00000
     16       7.9705     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1819      1.00000
      2      -4.2441      1.00000
      3      -2.8514      1.00000
      4      -1.0018      1.00000
      5       0.7472      1.00000
      6       1.2164      1.00000
      7       2.0547      1.00000
      8       3.2210      0.65732
      9       3.6941     -0.00439
     10       4.2614     -0.00000
     11       4.6951     -0.00000
     12       5.1639     -0.00000
     13       6.2291     -0.00000
     14       7.2845     -0.00000
     15       7.6115     -0.00000
     16       7.9700     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1819      1.00000
      2      -4.2441      1.00000
      3      -2.8514      1.00000
      4      -1.0018      1.00000
      5       0.7472      1.00000
      6       1.2164      1.00000
      7       2.0547      1.00000
      8       3.2210      0.65734
      9       3.6941     -0.00439
     10       4.2614     -0.00000
     11       4.6951     -0.00000
     12       5.1639     -0.00000
     13       6.2291     -0.00000
     14       7.2846     -0.00000
     15       7.6114     -0.00000
     16       7.9702     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1819      1.00000
      2      -4.2441      1.00000
      3      -2.8514      1.00000
      4      -1.0018      1.00000
      5       0.7472      1.00000
      6       1.2164      1.00000
      7       2.0547      1.00000
      8       3.2210      0.65732
      9       3.6941     -0.00439
     10       4.2614     -0.00000
     11       4.6951     -0.00000
     12       5.1639     -0.00000
     13       6.2291     -0.00000
     14       7.2845     -0.00000
     15       7.6115     -0.00000
     16       7.9700     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1819      1.00000
      2      -4.2441      1.00000
      3      -2.8514      1.00000
      4      -1.0018      1.00000
      5       0.7472      1.00000
      6       1.2164      1.00000
      7       2.0547      1.00000
      8       3.2211      0.65731
      9       3.6941     -0.00439
     10       4.2614     -0.00000
     11       4.6951     -0.00000
     12       5.1639     -0.00000
     13       6.2291     -0.00000
     14       7.2845     -0.00000
     15       7.6114     -0.00000
     16       7.9702     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4704      1.00000
      2      -2.4339      1.00000
      3      -1.5439      1.00000
      4      -1.5263      1.00000
      5      -0.4115      1.00000
      6      -0.0062      1.00000
      7       1.5117      1.00000
      8       2.2052      1.00000
      9       3.3298      0.22257
     10       3.6870     -0.00496
     11       4.4308     -0.00000
     12       5.1228     -0.00000
     13       6.0787     -0.00000
     14       6.6766     -0.00000
     15       6.9396     -0.00000
     16       7.6584     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4704      1.00000
      2      -2.4339      1.00000
      3      -1.5439      1.00000
      4      -1.5263      1.00000
      5      -0.4115      1.00000
      6      -0.0062      1.00000
      7       1.5117      1.00000
      8       2.2052      1.00000
      9       3.3298      0.22257
     10       3.6870     -0.00496
     11       4.4308     -0.00000
     12       5.1228     -0.00000
     13       6.0787     -0.00000
     14       6.6766     -0.00000
     15       6.9396     -0.00000
     16       7.6589     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4704      1.00000
      2      -2.4339      1.00000
      3      -1.5439      1.00000
      4      -1.5263      1.00000
      5      -0.4115      1.00000
      6      -0.0062      1.00000
      7       1.5117      1.00000
      8       2.2052      1.00000
      9       3.3298      0.22257
     10       3.6870     -0.00496
     11       4.4308     -0.00000
     12       5.1228     -0.00000
     13       6.0787     -0.00000
     14       6.6766     -0.00000
     15       6.9396     -0.00000
     16       7.6582     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7494      1.00000
      2      -1.8271      1.00000
      3      -0.4894      1.00000
      4       0.2280      1.00000
      5       0.2776      1.00000
      6       0.8990      1.00000
      7       1.1044      1.00000
      8       1.3937      1.00000
      9       2.5382      1.00000
     10       2.5539      1.00000
     11       4.4404     -0.00000
     12       4.4434     -0.00000
     13       5.0647     -0.00000
     14       6.4674     -0.00000
     15       6.9894     -0.00000
     16       7.0059     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7494      1.00000
      2      -1.8271      1.00000
      3      -0.4894      1.00000
      4       0.2280      1.00000
      5       0.2776      1.00000
      6       0.8990      1.00000
      7       1.1044      1.00000
      8       1.3937      1.00000
      9       2.5382      1.00000
     10       2.5539      1.00000
     11       4.4404     -0.00000
     12       4.4434     -0.00000
     13       5.0647     -0.00000
     14       6.4674     -0.00000
     15       6.9894     -0.00000
     16       7.0059     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7494      1.00000
      2      -1.8271      1.00000
      3      -0.4894      1.00000
      4       0.2280      1.00000
      5       0.2776      1.00000
      6       0.8990      1.00000
      7       1.1044      1.00000
      8       1.3937      1.00000
      9       2.5382      1.00000
     10       2.5539      1.00000
     11       4.4404     -0.00000
     12       4.4434     -0.00000
     13       5.0647     -0.00000
     14       6.4674     -0.00000
     15       6.9894     -0.00000
     16       7.0059     -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
  8.062  13.763  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.763  23.487  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.763  23.487  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.525 -62.761   0.000  -0.040   0.000  -0.000  -0.028  -0.000
-62.761  33.517  -0.000   0.013  -0.000   0.000   0.016   0.000
  0.000  -0.000   2.100   0.000  -0.000  -0.326  -0.000   0.000
 -0.040   0.013   0.000   1.634   0.000  -0.000  -0.251  -0.000
  0.000  -0.000  -0.000   0.000   2.100   0.000  -0.000  -0.326
 -0.000   0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.028   0.016  -0.000  -0.251  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.6995: real time    203.1215
    FORNL :  cpu time      0.4483: real time      0.4533
    FORCOR:  cpu time      1.9622: real time      1.9732
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.291E-05 0.173E-05 0.182E+03   0.437E-13 0.275E-13 -.181E+03   0.353E-05 -.136E-05 -.127E+01
   0.169E-05 -.100E-04 0.913E+02   0.107E-14 0.115E-14 -.914E+02   -.260E-05 0.120E-04 0.739E-01
   0.801E-06 -.523E-05 -.385E+00   -.140E-12 -.829E-13 0.373E+00   -.536E-06 0.589E-05 0.268E-01
   0.157E-05 -.148E-04 -.918E+02   0.128E-12 0.832E-13 0.918E+02   -.255E-05 0.141E-04 0.667E-02
   -.132E-05 -.348E-05 -.182E+03   -.430E-13 -.259E-13 0.181E+03   0.227E-05 0.593E-05 0.117E+01
 -----------------------------------------------------------------------------------------------
   0.198E-06 -.334E-04 -.108E-01   -.971E-14 0.313E-14 0.853E-13   0.112E-06 0.365E-04 0.533E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.107050
      0.00000      0.00000      2.34174        -0.000000      0.000001      0.007932
      1.42873      0.82488      4.66716         0.000000     -0.000000      0.015692
      2.85746      1.64976      6.99745        -0.000001     -0.000002      0.040649
      0.00000      0.00000      9.36174         0.000001      0.000001      0.042776
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000004     -0.005677


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89665817 eV

  energy  without entropy=      -13.88720976  energy(sigma->0) =      -13.89350870
 
 d Force = 0.4482592E-03[ 0.389E-03, 0.508E-03]  d Energy = 0.4695463E-03-0.213E-04
 d Force = 0.1255419E+01[ 0.125E+01, 0.126E+01]  d Ewald  = 0.1255419E+01-0.618E-07


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


    POTLOK:  cpu time      1.9477: real time      1.9588


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.183E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.5754
 eigenvalue spectrum of G is  5.5754


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


    WAVPRE:  cpu time      0.0060: real time      0.0498
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0682: real time      0.0685
    POTLOK:  cpu time      1.9618: real time      1.9728
    EDDIAG:  cpu time    278.4768: real time    280.7523
    CHARGE:  cpu time      0.2006: real time      0.2022
 writing wavefunctions
     LOOP+:  cpu time   3303.6068: real time   3330.9363


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


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2390: real time      1.2445
    TRIAL :  cpu time    279.2084: real time    281.4968
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2019: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    281.3834: real time    283.6851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9882160E-03  (-0.7334778E-03)
 number of electron      15.0000000 magnetization      -0.0000148
 augmentation part       -0.0023285 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.53944666
  -Hartree energ DENC   =      -698.92525154
  -exchange      EXHF   =        33.25561150
  -V(xc)+E(xc)   XCENC  =       -83.54960138
  PAW double counting   =    102742.71907538  -102641.76486565
  entropy T*S    EENTRO =        -0.00972924
  eigenvalues    EBANDS =       -34.74176745
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89566198 eV

  energy without entropy =      -13.88593274  energy(sigma->0) =      -13.89241890
  exchange ACFDT corr.  =        -0.00999762  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2333: real time      1.2383
    TRIAL :  cpu time    279.7689: real time    282.0636
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    281.9295: real time    284.2366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6033795E-03  (-0.6240538E-03)
 number of electron      15.0000000 magnetization      -0.0000148
 augmentation part       -0.0023255 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.53944666
  -Hartree energ DENC   =      -698.71879382
  -exchange      EXHF   =        33.25377404
  -V(xc)+E(xc)   XCENC  =       -83.55024825
  PAW double counting   =    102739.55777187  -102638.60350042
  entropy T*S    EENTRO =        -0.00977424
  eigenvalues    EBANDS =       -34.94637043
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89626536 eV

  energy without entropy =      -13.88649112  energy(sigma->0) =      -13.89300728
  exchange ACFDT corr.  =        -0.01000871  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7276
    SETDIJ:  cpu time      1.2428: real time      1.2484
    TRIAL :  cpu time    279.4395: real time    281.7155
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2023: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    281.6102: real time    283.8989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4645986E-03  (-0.3165228E-03)
 number of electron      15.0000000 magnetization      -0.0000149
 augmentation part       -0.0023272 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.53944666
  -Hartree energ DENC   =      -698.56394980
  -exchange      EXHF   =        33.25198331
  -V(xc)+E(xc)   XCENC  =       -83.55087183
  PAW double counting   =    102737.01075345  -102636.05648188
  entropy T*S    EENTRO =        -0.00980350
  eigenvalues    EBANDS =       -35.09921988
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89672996 eV

  energy without entropy =      -13.88692645  energy(sigma->0) =      -13.89346212
  exchange ACFDT corr.  =        -0.01003334  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7275
    SETDIJ:  cpu time      1.2420: real time      1.2472
    TRIAL :  cpu time    278.7335: real time    281.0061
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2019: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    280.9028: real time    283.1877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2315210E-03  (-0.1691131E-03)
 number of electron      15.0000000 magnetization      -0.0000149
 augmentation part       -0.0023321 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.53944666
  -Hartree energ DENC   =      -698.53283581
  -exchange      EXHF   =        33.25118090
  -V(xc)+E(xc)   XCENC  =       -83.55116124
  PAW double counting   =    102736.87329339  -102635.91906897
  entropy T*S    EENTRO =        -0.00980883
  eigenvalues    EBANDS =       -35.12939715
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89696148 eV

  energy without entropy =      -13.88715264  energy(sigma->0) =      -13.89369187
  exchange ACFDT corr.  =        -0.01005818  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7279
    SETDIJ:  cpu time      1.2399: real time      1.2449
    TRIAL :  cpu time    278.7817: real time    281.0575
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2018: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    280.9493: real time    283.2373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1282633E-03  (-0.9388123E-04)
 number of electron      15.0000000 magnetization      -0.0000148
 augmentation part       -0.0023364 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.53944666
  -Hartree energ DENC   =      -698.55800639
  -exchange      EXHF   =        33.25119824
  -V(xc)+E(xc)   XCENC  =       -83.55117120
  PAW double counting   =    102741.21349112  -102640.25940517
  entropy T*S    EENTRO =        -0.00980071
  eigenvalues    EBANDS =       -35.10421841
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89708974 eV

  energy without entropy =      -13.88728903  energy(sigma->0) =      -13.89382284
  exchange ACFDT corr.  =        -0.01007076  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7273
    SETDIJ:  cpu time      1.2442: real time      1.2495
    TRIAL :  cpu time    278.7399: real time    281.0037
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    280.9110: real time    283.1873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7050196E-04  (-0.4556164E-04)
 number of electron      15.0000000 magnetization      -0.0000148
 augmentation part       -0.0023374 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.53944666
  -Hartree energ DENC   =      -698.58533218
  -exchange      EXHF   =        33.25155214
  -V(xc)+E(xc)   XCENC  =       -83.55106043
  PAW double counting   =    102749.76613266  -102648.81210392
  entropy T*S    EENTRO =        -0.00979250
  eigenvalues    EBANDS =       -35.07737870
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89716024 eV

  energy without entropy =      -13.88736774  energy(sigma->0) =      -13.89389608
  exchange ACFDT corr.  =        -0.01007330  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7271
    SETDIJ:  cpu time      1.2437: real time      1.2489
    TRIAL :  cpu time    278.7803: real time    281.0553
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2017: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    280.9509: real time    283.2381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3379630E-04  (-0.2362113E-04)
 number of electron      15.0000000 magnetization      -0.0000148
 augmentation part       -0.0023354 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.53944666
  -Hartree energ DENC   =      -698.60721475
  -exchange      EXHF   =        33.25191119
  -V(xc)+E(xc)   XCENC  =       -83.55094008
  PAW double counting   =    102760.76924845  -102659.81526778
  entropy T*S    EENTRO =        -0.00979024
  eigenvalues    EBANDS =       -35.05596948
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89719404 eV

  energy without entropy =      -13.88740380  energy(sigma->0) =      -13.89393062
  exchange ACFDT corr.  =        -0.01007306  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7275
    SETDIJ:  cpu time      1.2432: real time      1.2485
    TRIAL :  cpu time    278.9358: real time    281.2228
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    281.1059: real time    283.4051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1871947E-04  (-0.1535395E-04)
 number of electron      15.0000000 magnetization      -0.0000148
 augmentation part       -0.0023314 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.53944666
  -Hartree energ DENC   =      -698.62498146
  -exchange      EXHF   =        33.25213233
  -V(xc)+E(xc)   XCENC  =       -83.55086395
  PAW double counting   =    102771.78729551  -102670.83332735
  entropy T*S    EENTRO =        -0.00979318
  eigenvalues    EBANDS =       -35.03850850
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89721276 eV

  energy without entropy =      -13.88741958  energy(sigma->0) =      -13.89394836
  exchange ACFDT corr.  =        -0.01007423  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7274
    SETDIJ:  cpu time      1.2443: real time      1.2495
    TRIAL :  cpu time    279.4788: real time    281.7560
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2014: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    281.6501: real time    283.9396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1259326E-04  (-0.9999205E-05)
 number of electron      15.0000000 magnetization      -0.0000148
 augmentation part       -0.0023266 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.53944666
  -Hartree energ DENC   =      -698.63158574
  -exchange      EXHF   =        33.25217701
  -V(xc)+E(xc)   XCENC  =       -83.55084880
  PAW double counting   =    102781.93429342  -102680.98031128
  entropy T*S    EENTRO =        -0.00979786
  eigenvalues    EBANDS =       -35.03198770
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89722535 eV

  energy without entropy =      -13.88742749  energy(sigma->0) =      -13.89395940
  exchange ACFDT corr.  =        -0.01007693  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7271
    SETDIJ:  cpu time      1.2325: real time      1.2394
    TRIAL :  cpu time    279.1091: real time    281.3873
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    277.9020: real time    280.1767
    CHARGE:  cpu time      0.2012: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    559.1700: real time    563.7369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8027186E-05  (-0.5633264E-05)
 number of electron      15.0000000 magnetization      -0.0000147
 augmentation part       -0.0023219 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.53944666
  -Hartree energ DENC   =      -698.62473114
  -exchange      EXHF   =        33.25199818
  -V(xc)+E(xc)   XCENC  =       -83.55087682
  PAW double counting   =    102791.35286974  -102690.39890787
  entropy T*S    EENTRO =        -0.00980189
  eigenvalues    EBANDS =       -35.03871959
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89723338 eV

  energy without entropy =      -13.88743148  energy(sigma->0) =      -13.89396608
  exchange ACFDT corr.  =        -0.01007974  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0531


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7600       2 -69.7974       3 -69.8748       4 -69.7915       5 -69.7598
 
 
 
 E-fermi :   3.2639     XC(G=0):  -5.1191     alpha+bet : -8.9779

 Fermi energy:         3.2638513440

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9087      1.00000
      2      -9.9710      1.00000
      3      -8.5867      1.00000
      4      -6.7293      1.00000
      5      -4.3155      1.00000
      6      -1.5564      1.00000
      7       1.6429      1.00000
      8       4.6377     -0.00000
      9       5.3912     -0.00000
     10       7.9216     -0.00000
     11       7.9899     -0.00000
     12      11.8895      0.00000
     13      12.1892      0.00000
     14      16.0547      0.00000
     15      16.2578      0.00000
     16      16.5156      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6083      1.00000
      2      -9.6702      1.00000
      3      -8.2846      1.00000
      4      -6.4247      1.00000
      5      -4.0039      1.00000
      6      -1.2522      1.00000
      7       1.9516      1.00000
      8       4.9012     -0.00000
      9       5.6425     -0.00000
     10       8.1626     -0.00000
     11       8.2267     -0.00000
     12      12.0195      0.00000
     13      12.2844      0.00000
     14      12.4764      0.00000
     15      13.2516      0.00000
     16      14.0534      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6083      1.00000
      2      -9.6702      1.00000
      3      -8.2846      1.00000
      4      -6.4247      1.00000
      5      -4.0039      1.00000
      6      -1.2522      1.00000
      7       1.9516      1.00000
      8       4.9012     -0.00000
      9       5.6425     -0.00000
     10       8.1626     -0.00000
     11       8.2267     -0.00000
     12      12.0195      0.00000
     13      12.2844      0.00000
     14      12.4764      0.00000
     15      13.2533      0.00000
     16      14.0049      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6083      1.00000
      2      -9.6702      1.00000
      3      -8.2846      1.00000
      4      -6.4247      1.00000
      5      -4.0039      1.00000
      6      -1.2522      1.00000
      7       1.9516      1.00000
      8       4.9012     -0.00000
      9       5.6425     -0.00000
     10       8.1626     -0.00000
     11       8.2267     -0.00000
     12      12.0195      0.00000
     13      12.2845      0.00000
     14      12.4764      0.00000
     15      13.2522      0.00000
     16      14.0727      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7067      1.00000
      2      -8.7674      1.00000
      3      -7.3780      1.00000
      4      -5.5111      1.00000
      5      -3.0725      1.00000
      6      -0.3434      1.00000
      7       2.8428      1.00560
      8       5.6402     -0.00000
      9       6.3796     -0.00000
     10       7.9900     -0.00000
     11       8.7588      0.00000
     12       8.9114      0.00000
     13       9.3288      0.00000
     14      10.0759      0.00000
     15      11.5849      0.00000
     16      12.5984      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7067      1.00000
      2      -8.7674      1.00000
      3      -7.3780      1.00000
      4      -5.5111      1.00000
      5      -3.0725      1.00000
      6      -0.3434      1.00000
      7       2.8428      1.00560
      8       5.6402     -0.00000
      9       6.3796     -0.00000
     10       7.9900     -0.00000
     11       8.7588      0.00000
     12       8.9114      0.00000
     13       9.3288      0.00000
     14      10.0759      0.00000
     15      11.5838      0.00000
     16      12.6712      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7067      1.00000
      2      -8.7674      1.00000
      3      -7.3780      1.00000
      4      -5.5111      1.00000
      5      -3.0725      1.00000
      6      -0.3434      1.00000
      7       2.8428      1.00560
      8       5.6402     -0.00000
      9       6.3796     -0.00000
     10       7.9900     -0.00000
     11       8.7588      0.00000
     12       8.9114      0.00000
     13       9.3288      0.00000
     14      10.0759      0.00000
     15      11.5861      0.00000
     16      12.7569      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2019      1.00000
      2      -7.2606      1.00000
      3      -5.8656      1.00000
      4      -3.9913      1.00000
      5      -1.5405      1.00000
      6       1.1224      1.00000
      7       3.5517     -0.03034
      8       4.4329     -0.00000
      9       5.0322     -0.00000
     10       6.0828     -0.00000
     11       7.0962     -0.00000
     12       7.6675     -0.00000
     13       7.8318     -0.00000
     14       9.7723      0.00000
     15      10.1273      0.00000
     16      10.3731      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2019      1.00000
      2      -7.2606      1.00000
      3      -5.8656      1.00000
      4      -3.9913      1.00000
      5      -1.5405      1.00000
      6       1.1224      1.00000
      7       3.5517     -0.03034
      8       4.4329     -0.00000
      9       5.0322     -0.00000
     10       6.0827     -0.00000
     11       7.0962     -0.00000
     12       7.6675     -0.00000
     13       7.8318     -0.00000
     14       9.7723      0.00000
     15      10.1273      0.00000
     16      10.3738      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2019      1.00000
      2      -7.2606      1.00000
      3      -5.8656      1.00000
      4      -3.9913      1.00000
      5      -1.5405      1.00000
      6       1.1224      1.00000
      7       3.5517     -0.03034
      8       4.4329     -0.00000
      9       5.0322     -0.00000
     10       6.0828     -0.00000
     11       7.0962     -0.00000
     12       7.6675     -0.00000
     13       7.8318     -0.00000
     14       9.7724      0.00000
     15      10.1272      0.00000
     16      10.3731      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0882      1.00000
      2      -5.1458      1.00000
      3      -3.7496      1.00000
      4      -1.8945      1.00000
      5      -0.1417      1.00000
      6       0.3549      1.00000
      7       1.2122      1.00000
      8       2.4673      1.00000
      9       3.4011      0.04518
     10       4.2098     -0.00000
     11       6.2530     -0.00000
     12       6.5901     -0.00000
     13       8.6134     -0.00000
     14       9.0310      0.00000
     15       9.4004      0.00000
     16      10.7115      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0882      1.00000
      2      -5.1458      1.00000
      3      -3.7496      1.00000
      4      -1.8945      1.00000
      5      -0.1417      1.00000
      6       0.3549      1.00000
      7       1.2122      1.00000
      8       2.4673      1.00000
      9       3.4011      0.04518
     10       4.2098     -0.00000
     11       6.2530     -0.00000
     12       6.5901     -0.00000
     13       8.6134     -0.00000
     14       9.0311      0.00000
     15       9.4004      0.00000
     16      10.7596      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0882      1.00000
      2      -5.1458      1.00000
      3      -3.7496      1.00000
      4      -1.8945      1.00000
      5      -0.1417      1.00000
      6       0.3549      1.00000
      7       1.2122      1.00000
      8       2.4673      1.00000
      9       3.4011      0.04518
     10       4.2098     -0.00000
     11       6.2530     -0.00000
     12       6.5901     -0.00000
     13       8.6134     -0.00000
     14       9.0310      0.00000
     15       9.4003      0.00000
     16      10.6243      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3786      1.00000
      2      -3.3470      1.00000
      3      -2.4389      1.00000
      4      -2.4307      1.00000
      5      -1.2880      1.00000
      6      -0.8825      1.00000
      7       0.6536      1.00000
      8       1.3678      1.00000
      9       3.4046      0.03871
     10       3.5151     -0.03531
     11       5.7057     -0.00000
     12       6.0404     -0.00000
     13       8.4139     -0.00000
     14       8.8783      0.00000
     15      10.5382      0.00000
     16      11.3005      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3786      1.00000
      2      -3.3470      1.00000
      3      -2.4389      1.00000
      4      -2.4307      1.00000
      5      -1.2880      1.00000
      6      -0.8825      1.00000
      7       0.6536      1.00000
      8       1.3678      1.00000
      9       3.4046      0.03871
     10       3.5151     -0.03531
     11       5.7057     -0.00000
     12       6.0404     -0.00000
     13       8.4139     -0.00000
     14       8.8781      0.00000
     15      10.2681      0.00000
     16      10.5886      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3786      1.00000
      2      -3.3470      1.00000
      3      -2.4389      1.00000
      4      -2.4307      1.00000
      5      -1.2880      1.00000
      6      -0.8825      1.00000
      7       0.6536      1.00000
      8       1.3678      1.00000
      9       3.4046      0.03871
     10       3.5151     -0.03531
     11       5.7057     -0.00000
     12       6.0404     -0.00000
     13       8.4139     -0.00000
     14       8.8781      0.00000
     15      10.3636      0.00000
     16      10.5873      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0073      1.00000
      2      -9.0684      1.00000
      3      -7.6803      1.00000
      4      -5.8156      1.00000
      5      -3.3823      1.00000
      6      -0.6453      1.00000
      7       2.5534      1.00000
      8       5.4123     -0.00000
      9       6.1401     -0.00000
     10       8.6092     -0.00000
     11       8.6343     -0.00000
     12      10.4670      0.00000
     13      10.5214      0.00000
     14      11.0232      0.00000
     15      11.1951      0.00000
     16      12.0569      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0073      1.00000
      2      -9.0684      1.00000
      3      -7.6803      1.00000
      4      -5.8156      1.00000
      5      -3.3823      1.00000
      6      -0.6453      1.00000
      7       2.5534      1.00000
      8       5.4123     -0.00000
      9       6.1401     -0.00000
     10       8.6092     -0.00000
     11       8.6343     -0.00000
     12      10.4670      0.00000
     13      10.5215      0.00000
     14      11.0267      0.00000
     15      11.1893      0.00000
     16      12.1212      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0073      1.00000
      2      -9.0684      1.00000
      3      -7.6803      1.00000
      4      -5.8156      1.00000
      5      -3.3823      1.00000
      6      -0.6453      1.00000
      7       2.5534      1.00000
      8       5.4123     -0.00000
      9       6.1401     -0.00000
     10       8.6092     -0.00000
     11       8.6343     -0.00000
     12      10.4670      0.00000
     13      10.5212      0.00000
     14      11.0232      0.00000
     15      11.1915      0.00000
     16      12.0663      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8041      1.00000
      2      -7.8636      1.00000
      3      -6.4708      1.00000
      4      -4.5985      1.00000
      5      -2.1484      1.00000
      6       0.5527      1.00000
      7       3.6548     -0.00924
      8       5.8477     -0.00000
      9       6.7035     -0.00000
     10       7.0514     -0.00000
     11       7.2098     -0.00000
     12       8.2228     -0.00000
     13       8.7881      0.00000
     14       9.3995      0.00000
     15       9.8006      0.00000
     16       9.9718      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8041      1.00000
      2      -7.8636      1.00000
      3      -6.4708      1.00000
      4      -4.5985      1.00000
      5      -2.1484      1.00000
      6       0.5527      1.00000
      7       3.6548     -0.00924
      8       5.8477     -0.00000
      9       6.7035     -0.00000
     10       7.0514     -0.00000
     11       7.2098     -0.00000
     12       8.2228     -0.00000
     13       8.7882      0.00000
     14       9.3957      0.00000
     15       9.7931      0.00000
     16       9.9697      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8041      1.00000
      2      -7.8636      1.00000
      3      -6.4708      1.00000
      4      -4.5985      1.00000
      5      -2.1484      1.00000
      6       0.5527      1.00000
      7       3.6548     -0.00924
      8       5.8477     -0.00000
      9       6.7035     -0.00000
     10       7.0514     -0.00000
     11       7.2098     -0.00000
     12       8.2228     -0.00000
     13       8.7897      0.00000
     14       9.4100      0.00000
     15       9.8004      0.00000
     16       9.9535      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8041      1.00000
      2      -7.8636      1.00000
      3      -6.4708      1.00000
      4      -4.5985      1.00000
      5      -2.1484      1.00000
      6       0.5527      1.00000
      7       3.6548     -0.00924
      8       5.8477     -0.00000
      9       6.7035     -0.00000
     10       7.0514     -0.00000
     11       7.2098     -0.00000
     12       8.2228     -0.00000
     13       8.7882      0.00000
     14       9.3909      0.00000
     15       9.7966      0.00000
     16       9.9709      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8041      1.00000
      2      -7.8636      1.00000
      3      -6.4708      1.00000
      4      -4.5985      1.00000
      5      -2.1484      1.00000
      6       0.5527      1.00000
      7       3.6548     -0.00924
      8       5.8477     -0.00000
      9       6.7035     -0.00000
     10       7.0514     -0.00000
     11       7.2098     -0.00000
     12       8.2228     -0.00000
     13       8.7881      0.00000
     14       9.3885      0.00000
     15       9.8034      0.00000
     16       9.9544      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8041      1.00000
      2      -7.8636      1.00000
      3      -6.4708      1.00000
      4      -4.5985      1.00000
      5      -2.1484      1.00000
      6       0.5527      1.00000
      7       3.6548     -0.00924
      8       5.8477     -0.00000
      9       6.7035     -0.00000
     10       7.0514     -0.00000
     11       7.2098     -0.00000
     12       8.2228     -0.00000
     13       8.7884      0.00000
     14       9.3889      0.00000
     15       9.7965      0.00000
     16       9.9186      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9945      1.00000
      2      -6.0523      1.00000
      3      -4.6554      1.00000
      4      -2.7824      1.00000
      5      -0.3630      1.00000
      6       1.7991      1.00000
      7       2.4505      1.00000
      8       3.2290      0.64671
      9       4.4318     -0.00000
     10       5.5145     -0.00000
     11       6.1253     -0.00000
     12       7.4641     -0.00000
     13       8.1019     -0.00000
     14       8.3945     -0.00000
     15       8.7096     -0.00000
     16       8.9254      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9945      1.00000
      2      -6.0523      1.00000
      3      -4.6554      1.00000
      4      -2.7824      1.00000
      5      -0.3630      1.00000
      6       1.7991      1.00000
      7       2.4505      1.00000
      8       3.2290      0.64675
      9       4.4318     -0.00000
     10       5.5145     -0.00000
     11       6.1253     -0.00000
     12       7.4641     -0.00000
     13       8.1019     -0.00000
     14       8.3950     -0.00000
     15       8.7096     -0.00000
     16       8.9253      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9945      1.00000
      2      -6.0523      1.00000
      3      -4.6554      1.00000
      4      -2.7824      1.00000
      5      -0.3630      1.00000
      6       1.7991      1.00000
      7       2.4505      1.00000
      8       3.2290      0.64672
      9       4.4318     -0.00000
     10       5.5145     -0.00000
     11       6.1253     -0.00000
     12       7.4641     -0.00000
     13       8.1024     -0.00000
     14       8.3949     -0.00000
     15       8.7112     -0.00000
     16       8.9852      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9945      1.00000
      2      -6.0523      1.00000
      3      -4.6554      1.00000
      4      -2.7824      1.00000
      5      -0.3630      1.00000
      6       1.7991      1.00000
      7       2.4505      1.00000
      8       3.2290      0.64671
      9       4.4318     -0.00000
     10       5.5145     -0.00000
     11       6.1253     -0.00000
     12       7.4641     -0.00000
     13       8.1018     -0.00000
     14       8.3945     -0.00000
     15       8.7090     -0.00000
     16       8.9253      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9945      1.00000
      2      -6.0523      1.00000
      3      -4.6554      1.00000
      4      -2.7824      1.00000
      5      -0.3630      1.00000
      6       1.7991      1.00000
      7       2.4505      1.00000
      8       3.2290      0.64672
      9       4.4318     -0.00000
     10       5.5145     -0.00000
     11       6.1253     -0.00000
     12       7.4641     -0.00000
     13       8.1018     -0.00000
     14       8.3945     -0.00000
     15       8.7090     -0.00000
     16       8.9253      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9945      1.00000
      2      -6.0523      1.00000
      3      -4.6554      1.00000
      4      -2.7824      1.00000
      5      -0.3630      1.00000
      6       1.7991      1.00000
      7       2.4505      1.00000
      8       3.2290      0.64675
      9       4.4318     -0.00000
     10       5.5145     -0.00000
     11       6.1253     -0.00000
     12       7.4641     -0.00000
     13       8.1019     -0.00000
     14       8.3947     -0.00000
     15       8.7090     -0.00000
     16       8.9276      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5720      1.00000
      2      -3.6336      1.00000
      3      -2.2543      1.00000
      4      -1.5531      1.00000
      5      -0.7701      1.00000
      6      -0.3597      1.00000
      7       0.8899      1.00000
      8       2.3071      1.00000
      9       2.8411      1.00541
     10       4.7198     -0.00000
     11       5.0868     -0.00000
     12       6.9036     -0.00000
     13       7.4694     -0.00000
     14       7.7801     -0.00000
     15       8.4323     -0.00000
     16       9.3408      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5720      1.00000
      2      -3.6336      1.00000
      3      -2.2543      1.00000
      4      -1.5531      1.00000
      5      -0.7701      1.00000
      6      -0.3597      1.00000
      7       0.8899      1.00000
      8       2.3071      1.00000
      9       2.8411      1.00541
     10       4.7198     -0.00000
     11       5.0868     -0.00000
     12       6.9036     -0.00000
     13       7.4694     -0.00000
     14       7.7802     -0.00000
     15       8.4323     -0.00000
     16       9.3662      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5720      1.00000
      2      -3.6336      1.00000
      3      -2.2543      1.00000
      4      -1.5531      1.00000
      5      -0.7701      1.00000
      6      -0.3597      1.00000
      7       0.8899      1.00000
      8       2.3071      1.00000
      9       2.8411      1.00541
     10       4.7198     -0.00000
     11       5.0868     -0.00000
     12       6.9036     -0.00000
     13       7.4694     -0.00000
     14       7.7801     -0.00000
     15       8.4344     -0.00000
     16       9.3553      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5720      1.00000
      2      -3.6336      1.00000
      3      -2.2543      1.00000
      4      -1.5531      1.00000
      5      -0.7701      1.00000
      6      -0.3597      1.00000
      7       0.8899      1.00000
      8       2.3071      1.00000
      9       2.8411      1.00541
     10       4.7198     -0.00000
     11       5.0868     -0.00000
     12       6.9036     -0.00000
     13       7.4694     -0.00000
     14       7.7801     -0.00000
     15       8.4324     -0.00000
     16       9.4424      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5720      1.00000
      2      -3.6336      1.00000
      3      -2.2543      1.00000
      4      -1.5531      1.00000
      5      -0.7701      1.00000
      6      -0.3597      1.00000
      7       0.8899      1.00000
      8       2.3071      1.00000
      9       2.8411      1.00541
     10       4.7198     -0.00000
     11       5.0868     -0.00000
     12       6.9036     -0.00000
     13       7.4694     -0.00000
     14       7.7801     -0.00000
     15       8.4324     -0.00000
     16       9.4532      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5720      1.00000
      2      -3.6336      1.00000
      3      -2.2543      1.00000
      4      -1.5531      1.00000
      5      -0.7701      1.00000
      6      -0.3597      1.00000
      7       0.8899      1.00000
      8       2.3071      1.00000
      9       2.8411      1.00541
     10       4.7198     -0.00000
     11       5.0868     -0.00000
     12       6.9036     -0.00000
     13       7.4694     -0.00000
     14       7.7801     -0.00000
     15       8.4324     -0.00000
     16       9.3275      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2960      1.00000
      2      -6.3541      1.00000
      3      -4.9579      1.00000
      4      -3.0824      1.00000
      5      -0.6393      1.00000
      6       1.9711      1.00000
      7       4.2543     -0.00000
      8       4.6603     -0.00000
      9       5.3008     -0.00000
     10       5.5659     -0.00000
     11       6.1066     -0.00000
     12       6.5919     -0.00000
     13       7.1231     -0.00000
     14       7.8436     -0.00000
     15       8.4152     -0.00000
     16       8.7322      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2960      1.00000
      2      -6.3541      1.00000
      3      -4.9579      1.00000
      4      -3.0824      1.00000
      5      -0.6393      1.00000
      6       1.9711      1.00000
      7       4.2543     -0.00000
      8       4.6603     -0.00000
      9       5.3008     -0.00000
     10       5.5659     -0.00000
     11       6.1066     -0.00000
     12       6.5919     -0.00000
     13       7.1232     -0.00000
     14       7.8502     -0.00000
     15       8.4146     -0.00000
     16       8.8321      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2960      1.00000
      2      -6.3541      1.00000
      3      -4.9579      1.00000
      4      -3.0824      1.00000
      5      -0.6393      1.00000
      6       1.9711      1.00000
      7       4.2543     -0.00000
      8       4.6603     -0.00000
      9       5.3008     -0.00000
     10       5.5659     -0.00000
     11       6.1066     -0.00000
     12       6.5919     -0.00000
     13       7.1231     -0.00000
     14       7.8423     -0.00000
     15       8.4174     -0.00000
     16       8.6915     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1755      1.00000
      2      -4.2352      1.00000
      3      -2.8453      1.00000
      4      -1.0016      1.00000
      5       0.7519      1.00000
      6       1.2190      1.00000
      7       2.0591      1.00000
      8       3.2263      0.65770
      9       3.6994     -0.00435
     10       4.2641     -0.00000
     11       4.6983     -0.00000
     12       5.1668     -0.00000
     13       6.2332     -0.00000
     14       7.2797     -0.00000
     15       7.6072     -0.00000
     16       7.9720     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1755      1.00000
      2      -4.2352      1.00000
      3      -2.8453      1.00000
      4      -1.0016      1.00000
      5       0.7519      1.00000
      6       1.2190      1.00000
      7       2.0591      1.00000
      8       3.2263      0.65772
      9       3.6994     -0.00435
     10       4.2641     -0.00000
     11       4.6983     -0.00000
     12       5.1668     -0.00000
     13       6.2332     -0.00000
     14       7.2797     -0.00000
     15       7.6072     -0.00000
     16       7.9687     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1755      1.00000
      2      -4.2352      1.00000
      3      -2.8453      1.00000
      4      -1.0016      1.00000
      5       0.7519      1.00000
      6       1.2190      1.00000
      7       2.0591      1.00000
      8       3.2263      0.65770
      9       3.6994     -0.00435
     10       4.2641     -0.00000
     11       4.6983     -0.00000
     12       5.1668     -0.00000
     13       6.2332     -0.00000
     14       7.2797     -0.00000
     15       7.6072     -0.00000
     16       7.9687     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1755      1.00000
      2      -4.2352      1.00000
      3      -2.8453      1.00000
      4      -1.0016      1.00000
      5       0.7519      1.00000
      6       1.2190      1.00000
      7       2.0591      1.00000
      8       3.2263      0.65769
      9       3.6994     -0.00435
     10       4.2641     -0.00000
     11       4.6983     -0.00000
     12       5.1668     -0.00000
     13       6.2332     -0.00000
     14       7.2797     -0.00000
     15       7.6073     -0.00000
     16       7.9686     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1755      1.00000
      2      -4.2352      1.00000
      3      -2.8453      1.00000
      4      -1.0016      1.00000
      5       0.7519      1.00000
      6       1.2190      1.00000
      7       2.0591      1.00000
      8       3.2263      0.65770
      9       3.6994     -0.00435
     10       4.2641     -0.00000
     11       4.6983     -0.00000
     12       5.1668     -0.00000
     13       6.2332     -0.00000
     14       7.2797     -0.00000
     15       7.6072     -0.00000
     16       7.9687     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1755      1.00000
      2      -4.2352      1.00000
      3      -2.8453      1.00000
      4      -1.0016      1.00000
      5       0.7519      1.00000
      6       1.2190      1.00000
      7       2.0591      1.00000
      8       3.2263      0.65772
      9       3.6994     -0.00435
     10       4.2641     -0.00000
     11       4.6983     -0.00000
     12       5.1668     -0.00000
     13       6.2332     -0.00000
     14       7.2797     -0.00000
     15       7.6075     -0.00000
     16       7.9687     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4638      1.00000
      2      -2.4276      1.00000
      3      -1.5356      1.00000
      4      -1.5167      1.00000
      5      -0.4048      1.00000
      6      -0.0007      1.00000
      7       1.5119      1.00000
      8       2.2051      1.00000
      9       3.3341      0.22373
     10       3.6897     -0.00518
     11       4.4293     -0.00000
     12       5.1240     -0.00000
     13       6.0828     -0.00000
     14       6.6756     -0.00000
     15       6.9387     -0.00000
     16       7.6575     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4638      1.00000
      2      -2.4276      1.00000
      3      -1.5356      1.00000
      4      -1.5167      1.00000
      5      -0.4048      1.00000
      6      -0.0007      1.00000
      7       1.5119      1.00000
      8       2.2051      1.00000
      9       3.3341      0.22374
     10       3.6897     -0.00518
     11       4.4293     -0.00000
     12       5.1240     -0.00000
     13       6.0828     -0.00000
     14       6.6756     -0.00000
     15       6.9387     -0.00000
     16       7.6575     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4638      1.00000
      2      -2.4276      1.00000
      3      -1.5356      1.00000
      4      -1.5167      1.00000
      5      -0.4048      1.00000
      6      -0.0007      1.00000
      7       1.5119      1.00000
      8       2.2051      1.00000
      9       3.3341      0.22373
     10       3.6897     -0.00518
     11       4.4293     -0.00000
     12       5.1240     -0.00000
     13       6.0828     -0.00000
     14       6.6756     -0.00000
     15       6.9387     -0.00000
     16       7.6575     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7431      1.00000
      2      -1.8182      1.00000
      3      -0.4831      1.00000
      4       0.2344      1.00000
      5       0.2837      1.00000
      6       0.9045      1.00000
      7       1.1136      1.00000
      8       1.3982      1.00000
      9       2.5431      1.00000
     10       2.5579      1.00000
     11       4.4367     -0.00000
     12       4.4439     -0.00000
     13       5.0634     -0.00000
     14       6.4671     -0.00000
     15       6.9850     -0.00000
     16       7.0014     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7431      1.00000
      2      -1.8182      1.00000
      3      -0.4831      1.00000
      4       0.2344      1.00000
      5       0.2837      1.00000
      6       0.9045      1.00000
      7       1.1136      1.00000
      8       1.3982      1.00000
      9       2.5431      1.00000
     10       2.5579      1.00000
     11       4.4367     -0.00000
     12       4.4439     -0.00000
     13       5.0634     -0.00000
     14       6.4671     -0.00000
     15       6.9850     -0.00000
     16       7.0013     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7431      1.00000
      2      -1.8182      1.00000
      3      -0.4831      1.00000
      4       0.2344      1.00000
      5       0.2837      1.00000
      6       0.9045      1.00000
      7       1.1136      1.00000
      8       1.3982      1.00000
      9       2.5431      1.00000
     10       2.5579      1.00000
     11       4.4367     -0.00000
     12       4.4439     -0.00000
     13       5.0634     -0.00000
     14       6.4671     -0.00000
     15       6.9850     -0.00000
     16       7.0013     -0.00000
 Fermi energy:         3.2638513440

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9087      1.00000
      2      -9.9710      1.00000
      3      -8.5867      1.00000
      4      -6.7293      1.00000
      5      -4.3155      1.00000
      6      -1.5564      1.00000
      7       1.6429      1.00000
      8       4.6377     -0.00000
      9       5.3912     -0.00000
     10       7.9216     -0.00000
     11       7.9899     -0.00000
     12      11.8895      0.00000
     13      12.1892      0.00000
     14      16.0571      0.00000
     15      16.1673      0.00000
     16      16.8188      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6083      1.00000
      2      -9.6702      1.00000
      3      -8.2846      1.00000
      4      -6.4247      1.00000
      5      -4.0039      1.00000
      6      -1.2522      1.00000
      7       1.9516      1.00000
      8       4.9012     -0.00000
      9       5.6425     -0.00000
     10       8.1626     -0.00000
     11       8.2267     -0.00000
     12      12.0195      0.00000
     13      12.2844      0.00000
     14      12.4764      0.00000
     15      13.2519      0.00000
     16      14.1570      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6083      1.00000
      2      -9.6702      1.00000
      3      -8.2846      1.00000
      4      -6.4247      1.00000
      5      -4.0039      1.00000
      6      -1.2522      1.00000
      7       1.9516      1.00000
      8       4.9012     -0.00000
      9       5.6425     -0.00000
     10       8.1626     -0.00000
     11       8.2267     -0.00000
     12      12.0195      0.00000
     13      12.2844      0.00000
     14      12.4763      0.00000
     15      13.2515      0.00000
     16      14.0035      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6083      1.00000
      2      -9.6702      1.00000
      3      -8.2846      1.00000
      4      -6.4247      1.00000
      5      -4.0039      1.00000
      6      -1.2522      1.00000
      7       1.9516      1.00000
      8       4.9012     -0.00000
      9       5.6425     -0.00000
     10       8.1626     -0.00000
     11       8.2267     -0.00000
     12      12.0195      0.00000
     13      12.2844      0.00000
     14      12.4764      0.00000
     15      13.2526      0.00000
     16      14.1345      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7067      1.00000
      2      -8.7674      1.00000
      3      -7.3780      1.00000
      4      -5.5112      1.00000
      5      -3.0725      1.00000
      6      -0.3434      1.00000
      7       2.8428      1.00560
      8       5.6402     -0.00000
      9       6.3796     -0.00000
     10       7.9900     -0.00000
     11       8.7588      0.00000
     12       8.9114      0.00000
     13       9.3288      0.00000
     14      10.0759      0.00000
     15      11.6384      0.00000
     16      12.5757      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7067      1.00000
      2      -8.7674      1.00000
      3      -7.3780      1.00000
      4      -5.5112      1.00000
      5      -3.0725      1.00000
      6      -0.3434      1.00000
      7       2.8428      1.00560
      8       5.6402     -0.00000
      9       6.3796     -0.00000
     10       7.9900     -0.00000
     11       8.7588      0.00000
     12       8.9114      0.00000
     13       9.3288      0.00000
     14      10.0759      0.00000
     15      11.5832      0.00000
     16      12.7163      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7067      1.00000
      2      -8.7674      1.00000
      3      -7.3780      1.00000
      4      -5.5112      1.00000
      5      -3.0725      1.00000
      6      -0.3434      1.00000
      7       2.8428      1.00560
      8       5.6402     -0.00000
      9       6.3796     -0.00000
     10       7.9900     -0.00000
     11       8.7588      0.00000
     12       8.9114      0.00000
     13       9.3288      0.00000
     14      10.0759      0.00000
     15      11.5841      0.00000
     16      12.4221      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2019      1.00000
      2      -7.2606      1.00000
      3      -5.8657      1.00000
      4      -3.9913      1.00000
      5      -1.5405      1.00000
      6       1.1224      1.00000
      7       3.5517     -0.03034
      8       4.4329     -0.00000
      9       5.0322     -0.00000
     10       6.0827     -0.00000
     11       7.0962     -0.00000
     12       7.6675     -0.00000
     13       7.8318     -0.00000
     14       9.7723      0.00000
     15      10.1273      0.00000
     16      10.3731      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2019      1.00000
      2      -7.2606      1.00000
      3      -5.8657      1.00000
      4      -3.9913      1.00000
      5      -1.5405      1.00000
      6       1.1224      1.00000
      7       3.5517     -0.03034
      8       4.4329     -0.00000
      9       5.0322     -0.00000
     10       6.0827     -0.00000
     11       7.0962     -0.00000
     12       7.6675     -0.00000
     13       7.8318     -0.00000
     14       9.7723      0.00000
     15      10.1272      0.00000
     16      10.3729      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2019      1.00000
      2      -7.2606      1.00000
      3      -5.8657      1.00000
      4      -3.9913      1.00000
      5      -1.5405      1.00000
      6       1.1224      1.00000
      7       3.5517     -0.03034
      8       4.4329     -0.00000
      9       5.0322     -0.00000
     10       6.0827     -0.00000
     11       7.0962     -0.00000
     12       7.6675     -0.00000
     13       7.8318     -0.00000
     14       9.7724      0.00000
     15      10.1273      0.00000
     16      10.3733      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0882      1.00000
      2      -5.1458      1.00000
      3      -3.7496      1.00000
      4      -1.8945      1.00000
      5      -0.1417      1.00000
      6       0.3549      1.00000
      7       1.2122      1.00000
      8       2.4672      1.00000
      9       3.4011      0.04519
     10       4.2098     -0.00000
     11       6.2529     -0.00000
     12       6.5901     -0.00000
     13       8.6134     -0.00000
     14       9.0310      0.00000
     15       9.4004      0.00000
     16      10.6077      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0882      1.00000
      2      -5.1458      1.00000
      3      -3.7496      1.00000
      4      -1.8945      1.00000
      5      -0.1417      1.00000
      6       0.3549      1.00000
      7       1.2122      1.00000
      8       2.4672      1.00000
      9       3.4011      0.04519
     10       4.2098     -0.00000
     11       6.2529     -0.00000
     12       6.5901     -0.00000
     13       8.6134     -0.00000
     14       9.0310      0.00000
     15       9.4004      0.00000
     16      10.6958      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0882      1.00000
      2      -5.1458      1.00000
      3      -3.7496      1.00000
      4      -1.8945      1.00000
      5      -0.1417      1.00000
      6       0.3549      1.00000
      7       1.2122      1.00000
      8       2.4672      1.00000
      9       3.4011      0.04519
     10       4.2098     -0.00000
     11       6.2529     -0.00000
     12       6.5901     -0.00000
     13       8.6134     -0.00000
     14       9.0309      0.00000
     15       9.4003      0.00000
     16      10.5745      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3786      1.00000
      2      -3.3470      1.00000
      3      -2.4389      1.00000
      4      -2.4308      1.00000
      5      -1.2880      1.00000
      6      -0.8825      1.00000
      7       0.6536      1.00000
      8       1.3678      1.00000
      9       3.4046      0.03872
     10       3.5151     -0.03531
     11       5.7057     -0.00000
     12       6.0404     -0.00000
     13       8.4139     -0.00000
     14       8.8783      0.00000
     15      10.4786      0.00000
     16      11.1301      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3786      1.00000
      2      -3.3470      1.00000
      3      -2.4389      1.00000
      4      -2.4308      1.00000
      5      -1.2880      1.00000
      6      -0.8825      1.00000
      7       0.6536      1.00000
      8       1.3678      1.00000
      9       3.4046      0.03872
     10       3.5151     -0.03531
     11       5.7057     -0.00000
     12       6.0404     -0.00000
     13       8.4139     -0.00000
     14       8.8782      0.00000
     15      10.3412      0.00000
     16      10.5866      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3786      1.00000
      2      -3.3470      1.00000
      3      -2.4389      1.00000
      4      -2.4308      1.00000
      5      -1.2880      1.00000
      6      -0.8825      1.00000
      7       0.6536      1.00000
      8       1.3678      1.00000
      9       3.4046      0.03872
     10       3.5151     -0.03531
     11       5.7057     -0.00000
     12       6.0404     -0.00000
     13       8.4139     -0.00000
     14       8.8781      0.00000
     15      10.4431      0.00000
     16      10.5269      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0073      1.00000
      2      -9.0684      1.00000
      3      -7.6803      1.00000
      4      -5.8156      1.00000
      5      -3.3824      1.00000
      6      -0.6453      1.00000
      7       2.5534      1.00000
      8       5.4123     -0.00000
      9       6.1401     -0.00000
     10       8.6092     -0.00000
     11       8.6343     -0.00000
     12      10.4670      0.00000
     13      10.5213      0.00000
     14      11.0233      0.00000
     15      11.1894      0.00000
     16      12.0744      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0073      1.00000
      2      -9.0684      1.00000
      3      -7.6803      1.00000
      4      -5.8156      1.00000
      5      -3.3824      1.00000
      6      -0.6453      1.00000
      7       2.5534      1.00000
      8       5.4123     -0.00000
      9       6.1401     -0.00000
     10       8.6092     -0.00000
     11       8.6343     -0.00000
     12      10.4676      0.00000
     13      10.5211      0.00000
     14      11.0233      0.00000
     15      11.1907      0.00000
     16      12.0734      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0073      1.00000
      2      -9.0684      1.00000
      3      -7.6803      1.00000
      4      -5.8156      1.00000
      5      -3.3824      1.00000
      6      -0.6453      1.00000
      7       2.5534      1.00000
      8       5.4123     -0.00000
      9       6.1401     -0.00000
     10       8.6092     -0.00000
     11       8.6343     -0.00000
     12      10.4671      0.00000
     13      10.5211      0.00000
     14      11.0233      0.00000
     15      11.1888      0.00000
     16      12.1437      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8041      1.00000
      2      -7.8636      1.00000
      3      -6.4708      1.00000
      4      -4.5985      1.00000
      5      -2.1484      1.00000
      6       0.5527      1.00000
      7       3.6548     -0.00924
      8       5.8477     -0.00000
      9       6.7035     -0.00000
     10       7.0514     -0.00000
     11       7.2098     -0.00000
     12       8.2227     -0.00000
     13       8.7881      0.00000
     14       9.3892      0.00000
     15       9.7989      0.00000
     16       9.9659      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8041      1.00000
      2      -7.8636      1.00000
      3      -6.4708      1.00000
      4      -4.5985      1.00000
      5      -2.1484      1.00000
      6       0.5527      1.00000
      7       3.6548     -0.00924
      8       5.8477     -0.00000
      9       6.7035     -0.00000
     10       7.0514     -0.00000
     11       7.2098     -0.00000
     12       8.2228     -0.00000
     13       8.7885      0.00000
     14       9.3955      0.00000
     15       9.8011      0.00000
     16       9.9656      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8041      1.00000
      2      -7.8636      1.00000
      3      -6.4708      1.00000
      4      -4.5985      1.00000
      5      -2.1484      1.00000
      6       0.5527      1.00000
      7       3.6548     -0.00924
      8       5.8477     -0.00000
      9       6.7035     -0.00000
     10       7.0514     -0.00000
     11       7.2098     -0.00000
     12       8.2227     -0.00000
     13       8.7879      0.00000
     14       9.4088      0.00000
     15       9.8015      0.00000
     16       9.9670      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8041      1.00000
      2      -7.8636      1.00000
      3      -6.4708      1.00000
      4      -4.5985      1.00000
      5      -2.1484      1.00000
      6       0.5527      1.00000
      7       3.6548     -0.00924
      8       5.8477     -0.00000
      9       6.7035     -0.00000
     10       7.0514     -0.00000
     11       7.2098     -0.00000
     12       8.2228     -0.00000
     13       8.7907      0.00000
     14       9.3945      0.00000
     15       9.8004      0.00000
     16       9.9714      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8041      1.00000
      2      -7.8636      1.00000
      3      -6.4708      1.00000
      4      -4.5985      1.00000
      5      -2.1484      1.00000
      6       0.5527      1.00000
      7       3.6548     -0.00924
      8       5.8477     -0.00000
      9       6.7035     -0.00000
     10       7.0514     -0.00000
     11       7.2098     -0.00000
     12       8.2227     -0.00000
     13       8.7881      0.00000
     14       9.3886      0.00000
     15       9.7925      0.00000
     16       9.9679      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8041      1.00000
      2      -7.8636      1.00000
      3      -6.4708      1.00000
      4      -4.5985      1.00000
      5      -2.1484      1.00000
      6       0.5527      1.00000
      7       3.6548     -0.00924
      8       5.8477     -0.00000
      9       6.7035     -0.00000
     10       7.0514     -0.00000
     11       7.2098     -0.00000
     12       8.2227     -0.00000
     13       8.7880      0.00000
     14       9.3977      0.00000
     15       9.8073      0.00000
     16       9.9608      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9945      1.00000
      2      -6.0523      1.00000
      3      -4.6554      1.00000
      4      -2.7824      1.00000
      5      -0.3631      1.00000
      6       1.7991      1.00000
      7       2.4505      1.00000
      8       3.2290      0.64680
      9       4.4318     -0.00000
     10       5.5145     -0.00000
     11       6.1253     -0.00000
     12       7.4641     -0.00000
     13       8.1018     -0.00000
     14       8.3945     -0.00000
     15       8.7094     -0.00000
     16       8.9250      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9945      1.00000
      2      -6.0523      1.00000
      3      -4.6554      1.00000
      4      -2.7824      1.00000
      5      -0.3631      1.00000
      6       1.7991      1.00000
      7       2.4505      1.00000
      8       3.2290      0.64677
      9       4.4318     -0.00000
     10       5.5145     -0.00000
     11       6.1253     -0.00000
     12       7.4641     -0.00000
     13       8.1018     -0.00000
     14       8.3944     -0.00000
     15       8.7096     -0.00000
     16       8.9256      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9945      1.00000
      2      -6.0523      1.00000
      3      -4.6554      1.00000
      4      -2.7824      1.00000
      5      -0.3631      1.00000
      6       1.7991      1.00000
      7       2.4505      1.00000
      8       3.2290      0.64679
      9       4.4318     -0.00000
     10       5.5145     -0.00000
     11       6.1253     -0.00000
     12       7.4641     -0.00000
     13       8.1018     -0.00000
     14       8.3950     -0.00000
     15       8.7093     -0.00000
     16       8.9257      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9945      1.00000
      2      -6.0523      1.00000
      3      -4.6554      1.00000
      4      -2.7824      1.00000
      5      -0.3631      1.00000
      6       1.7991      1.00000
      7       2.4505      1.00000
      8       3.2290      0.64679
      9       4.4318     -0.00000
     10       5.5145     -0.00000
     11       6.1253     -0.00000
     12       7.4641     -0.00000
     13       8.1018     -0.00000
     14       8.3946     -0.00000
     15       8.7092     -0.00000
     16       8.9261      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9945      1.00000
      2      -6.0523      1.00000
      3      -4.6554      1.00000
      4      -2.7824      1.00000
      5      -0.3631      1.00000
      6       1.7991      1.00000
      7       2.4505      1.00000
      8       3.2290      0.64679
      9       4.4318     -0.00000
     10       5.5145     -0.00000
     11       6.1253     -0.00000
     12       7.4641     -0.00000
     13       8.1020     -0.00000
     14       8.3945     -0.00000
     15       8.7090     -0.00000
     16       8.9253      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9945      1.00000
      2      -6.0523      1.00000
      3      -4.6554      1.00000
      4      -2.7824      1.00000
      5      -0.3631      1.00000
      6       1.7991      1.00000
      7       2.4505      1.00000
      8       3.2290      0.64677
      9       4.4318     -0.00000
     10       5.5145     -0.00000
     11       6.1253     -0.00000
     12       7.4641     -0.00000
     13       8.1020     -0.00000
     14       8.3950     -0.00000
     15       8.7093     -0.00000
     16       8.9323      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5720      1.00000
      2      -3.6336      1.00000
      3      -2.2543      1.00000
      4      -1.5531      1.00000
      5      -0.7701      1.00000
      6      -0.3597      1.00000
      7       0.8899      1.00000
      8       2.3071      1.00000
      9       2.8411      1.00541
     10       4.7198     -0.00000
     11       5.0868     -0.00000
     12       6.9036     -0.00000
     13       7.4694     -0.00000
     14       7.7801     -0.00000
     15       8.4323     -0.00000
     16       9.3420      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5720      1.00000
      2      -3.6336      1.00000
      3      -2.2543      1.00000
      4      -1.5531      1.00000
      5      -0.7701      1.00000
      6      -0.3597      1.00000
      7       0.8899      1.00000
      8       2.3071      1.00000
      9       2.8411      1.00541
     10       4.7198     -0.00000
     11       5.0868     -0.00000
     12       6.9036     -0.00000
     13       7.4694     -0.00000
     14       7.7801     -0.00000
     15       8.4323     -0.00000
     16       9.3737      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5720      1.00000
      2      -3.6336      1.00000
      3      -2.2543      1.00000
      4      -1.5531      1.00000
      5      -0.7701      1.00000
      6      -0.3597      1.00000
      7       0.8899      1.00000
      8       2.3071      1.00000
      9       2.8411      1.00541
     10       4.7198     -0.00000
     11       5.0868     -0.00000
     12       6.9036     -0.00000
     13       7.4694     -0.00000
     14       7.7801     -0.00000
     15       8.4326     -0.00000
     16       9.3750      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5720      1.00000
      2      -3.6336      1.00000
      3      -2.2543      1.00000
      4      -1.5531      1.00000
      5      -0.7701      1.00000
      6      -0.3597      1.00000
      7       0.8899      1.00000
      8       2.3071      1.00000
      9       2.8411      1.00541
     10       4.7198     -0.00000
     11       5.0868     -0.00000
     12       6.9036     -0.00000
     13       7.4694     -0.00000
     14       7.7801     -0.00000
     15       8.4324     -0.00000
     16       9.3274      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5720      1.00000
      2      -3.6336      1.00000
      3      -2.2543      1.00000
      4      -1.5531      1.00000
      5      -0.7701      1.00000
      6      -0.3597      1.00000
      7       0.8899      1.00000
      8       2.3071      1.00000
      9       2.8411      1.00541
     10       4.7198     -0.00000
     11       5.0868     -0.00000
     12       6.9036     -0.00000
     13       7.4694     -0.00000
     14       7.7801     -0.00000
     15       8.4324     -0.00000
     16       9.3260      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5720      1.00000
      2      -3.6336      1.00000
      3      -2.2543      1.00000
      4      -1.5531      1.00000
      5      -0.7701      1.00000
      6      -0.3597      1.00000
      7       0.8899      1.00000
      8       2.3071      1.00000
      9       2.8411      1.00541
     10       4.7198     -0.00000
     11       5.0868     -0.00000
     12       6.9036     -0.00000
     13       7.4694     -0.00000
     14       7.7801     -0.00000
     15       8.4328     -0.00000
     16       9.3540      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2960      1.00000
      2      -6.3541      1.00000
      3      -4.9579      1.00000
      4      -3.0824      1.00000
      5      -0.6393      1.00000
      6       1.9711      1.00000
      7       4.2543     -0.00000
      8       4.6602     -0.00000
      9       5.3008     -0.00000
     10       5.5659     -0.00000
     11       6.1066     -0.00000
     12       6.5919     -0.00000
     13       7.1231     -0.00000
     14       7.8471     -0.00000
     15       8.4162     -0.00000
     16       8.8372      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2960      1.00000
      2      -6.3541      1.00000
      3      -4.9579      1.00000
      4      -3.0824      1.00000
      5      -0.6393      1.00000
      6       1.9711      1.00000
      7       4.2543     -0.00000
      8       4.6602     -0.00000
      9       5.3008     -0.00000
     10       5.5659     -0.00000
     11       6.1066     -0.00000
     12       6.5919     -0.00000
     13       7.1231     -0.00000
     14       7.8442     -0.00000
     15       8.4151     -0.00000
     16       8.7249      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2960      1.00000
      2      -6.3541      1.00000
      3      -4.9579      1.00000
      4      -3.0824      1.00000
      5      -0.6393      1.00000
      6       1.9711      1.00000
      7       4.2543     -0.00000
      8       4.6602     -0.00000
      9       5.3008     -0.00000
     10       5.5659     -0.00000
     11       6.1066     -0.00000
     12       6.5919     -0.00000
     13       7.1231     -0.00000
     14       7.8457     -0.00000
     15       8.4144     -0.00000
     16       8.8780      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1755      1.00000
      2      -4.2352      1.00000
      3      -2.8453      1.00000
      4      -1.0016      1.00000
      5       0.7519      1.00000
      6       1.2190      1.00000
      7       2.0591      1.00000
      8       3.2263      0.65776
      9       3.6994     -0.00435
     10       4.2641     -0.00000
     11       4.6983     -0.00000
     12       5.1668     -0.00000
     13       6.2332     -0.00000
     14       7.2797     -0.00000
     15       7.6072     -0.00000
     16       7.9687     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1755      1.00000
      2      -4.2352      1.00000
      3      -2.8453      1.00000
      4      -1.0016      1.00000
      5       0.7519      1.00000
      6       1.2190      1.00000
      7       2.0591      1.00000
      8       3.2263      0.65774
      9       3.6994     -0.00435
     10       4.2641     -0.00000
     11       4.6983     -0.00000
     12       5.1668     -0.00000
     13       6.2332     -0.00000
     14       7.2797     -0.00000
     15       7.6073     -0.00000
     16       7.9688     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1755      1.00000
      2      -4.2352      1.00000
      3      -2.8453      1.00000
      4      -1.0016      1.00000
      5       0.7519      1.00000
      6       1.2190      1.00000
      7       2.0591      1.00000
      8       3.2263      0.65775
      9       3.6994     -0.00435
     10       4.2641     -0.00000
     11       4.6983     -0.00000
     12       5.1668     -0.00000
     13       6.2332     -0.00000
     14       7.2797     -0.00000
     15       7.6072     -0.00000
     16       7.9687     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1755      1.00000
      2      -4.2352      1.00000
      3      -2.8453      1.00000
      4      -1.0016      1.00000
      5       0.7519      1.00000
      6       1.2190      1.00000
      7       2.0591      1.00000
      8       3.2263      0.65776
      9       3.6994     -0.00435
     10       4.2641     -0.00000
     11       4.6983     -0.00000
     12       5.1668     -0.00000
     13       6.2332     -0.00000
     14       7.2797     -0.00000
     15       7.6072     -0.00000
     16       7.9687     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1755      1.00000
      2      -4.2352      1.00000
      3      -2.8453      1.00000
      4      -1.0016      1.00000
      5       0.7519      1.00000
      6       1.2190      1.00000
      7       2.0591      1.00000
      8       3.2263      0.65775
      9       3.6994     -0.00435
     10       4.2641     -0.00000
     11       4.6983     -0.00000
     12       5.1668     -0.00000
     13       6.2332     -0.00000
     14       7.2797     -0.00000
     15       7.6072     -0.00000
     16       7.9686     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1755      1.00000
      2      -4.2352      1.00000
      3      -2.8453      1.00000
      4      -1.0016      1.00000
      5       0.7519      1.00000
      6       1.2190      1.00000
      7       2.0591      1.00000
      8       3.2263      0.65774
      9       3.6994     -0.00435
     10       4.2641     -0.00000
     11       4.6983     -0.00000
     12       5.1668     -0.00000
     13       6.2332     -0.00000
     14       7.2797     -0.00000
     15       7.6071     -0.00000
     16       7.9687     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4638      1.00000
      2      -2.4277      1.00000
      3      -1.5356      1.00000
      4      -1.5167      1.00000
      5      -0.4048      1.00000
      6      -0.0007      1.00000
      7       1.5119      1.00000
      8       2.2051      1.00000
      9       3.3341      0.22376
     10       3.6897     -0.00518
     11       4.4293     -0.00000
     12       5.1240     -0.00000
     13       6.0828     -0.00000
     14       6.6756     -0.00000
     15       6.9387     -0.00000
     16       7.6576     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4638      1.00000
      2      -2.4277      1.00000
      3      -1.5356      1.00000
      4      -1.5167      1.00000
      5      -0.4048      1.00000
      6      -0.0007      1.00000
      7       1.5119      1.00000
      8       2.2051      1.00000
      9       3.3341      0.22376
     10       3.6897     -0.00518
     11       4.4293     -0.00000
     12       5.1240     -0.00000
     13       6.0828     -0.00000
     14       6.6756     -0.00000
     15       6.9387     -0.00000
     16       7.6577     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4638      1.00000
      2      -2.4277      1.00000
      3      -1.5356      1.00000
      4      -1.5167      1.00000
      5      -0.4048      1.00000
      6      -0.0007      1.00000
      7       1.5119      1.00000
      8       2.2051      1.00000
      9       3.3341      0.22376
     10       3.6897     -0.00518
     11       4.4293     -0.00000
     12       5.1240     -0.00000
     13       6.0828     -0.00000
     14       6.6756     -0.00000
     15       6.9387     -0.00000
     16       7.6575     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7431      1.00000
      2      -1.8182      1.00000
      3      -0.4831      1.00000
      4       0.2344      1.00000
      5       0.2837      1.00000
      6       0.9045      1.00000
      7       1.1136      1.00000
      8       1.3982      1.00000
      9       2.5431      1.00000
     10       2.5579      1.00000
     11       4.4367     -0.00000
     12       4.4439     -0.00000
     13       5.0634     -0.00000
     14       6.4670     -0.00000
     15       6.9850     -0.00000
     16       7.0013     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7431      1.00000
      2      -1.8182      1.00000
      3      -0.4831      1.00000
      4       0.2344      1.00000
      5       0.2837      1.00000
      6       0.9045      1.00000
      7       1.1136      1.00000
      8       1.3982      1.00000
      9       2.5431      1.00000
     10       2.5579      1.00000
     11       4.4367     -0.00000
     12       4.4439     -0.00000
     13       5.0634     -0.00000
     14       6.4670     -0.00000
     15       6.9850     -0.00000
     16       7.0013     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7431      1.00000
      2      -1.8182      1.00000
      3      -0.4831      1.00000
      4       0.2344      1.00000
      5       0.2837      1.00000
      6       0.9045      1.00000
      7       1.1136      1.00000
      8       1.3982      1.00000
      9       2.5431      1.00000
     10       2.5579      1.00000
     11       4.4367     -0.00000
     12       4.4439     -0.00000
     13       5.0634     -0.00000
     14       6.4670     -0.00000
     15       6.9850     -0.00000
     16       7.0013     -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
  8.062  13.762  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.762  23.486  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.762  23.486   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.541 -62.770   0.000  -0.048  -0.000  -0.000  -0.027   0.000
-62.770  33.521  -0.000   0.017   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.100  -0.000  -0.000  -0.326   0.000   0.000
 -0.048   0.017  -0.000   1.631   0.000  -0.000  -0.251  -0.000
 -0.000   0.000  -0.000   0.000   2.100   0.000  -0.000  -0.326
 -0.000   0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.027   0.016   0.000  -0.251  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    202.0862: real time    203.5089
    FORNL :  cpu time      0.4480: real time      0.4530
    FORCOR:  cpu time      1.9655: real time      1.9763
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.732E-06 -.969E-06 0.182E+03   0.429E-13 0.272E-13 -.181E+03   0.951E-06 0.719E-06 -.125E+01
   0.187E-05 -.609E-05 0.912E+02   -.124E-14 0.286E-14 -.913E+02   -.177E-05 0.744E-05 0.671E-01
   0.343E-05 -.167E-05 -.473E+00   -.135E-12 -.815E-13 0.457E+00   -.379E-05 0.251E-05 0.396E-01
   -.271E-05 -.154E-04 -.917E+02   0.125E-12 0.830E-13 0.918E+02   0.358E-05 0.155E-04 0.925E-02
   0.967E-06 -.409E-05 -.181E+03   -.415E-13 -.284E-13 0.180E+03   -.744E-07 0.496E-05 0.114E+01
 -----------------------------------------------------------------------------------------------
   0.283E-05 -.298E-04 -.572E-02   -.971E-14 0.313E-14 -.284E-13   -.110E-05 0.311E-04 0.968E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000001     -0.102373
      0.00000      0.00000      2.34374         0.000000      0.000001      0.000561
      1.42873      0.82488      4.66895        -0.000001      0.000000      0.023295
      2.85746      1.64976      7.00166         0.000001     -0.000000      0.044729
      0.00000      0.00000      9.37018         0.000000      0.000000      0.033787
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002     -0.005069


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89723338 eV

  energy  without entropy=      -13.88743148  energy(sigma->0) =      -13.89396608
 
 d Force = 0.5462087E-03[ 0.516E-03, 0.576E-03]  d Energy = 0.5752032E-03-0.290E-04
 d Force = 0.1727530E+01[ 0.173E+01, 0.173E+01]  d Ewald  = 0.1727530E+01-0.431E-07


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


    POTLOK:  cpu time      1.9651: real time      1.9757


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.178E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.9202
 eigenvalue spectrum of G is  5.9202


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


    WAVPRE:  cpu time      0.0061: real time      0.0696
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0670: real time      0.0673
    POTLOK:  cpu time      1.9649: real time      1.9762
    EDDIAG:  cpu time    277.5576: real time    279.8150
    CHARGE:  cpu time      0.2011: real time      0.2028
 writing wavefunctions
     LOOP+:  cpu time   3577.4808: real time   3606.9503


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


    POTLOK:  cpu time      0.7227: real time      0.7281
    SETDIJ:  cpu time      1.2421: real time      1.2474
    TRIAL :  cpu time    278.4795: real time    280.7480
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.2011: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    280.6557: real time    282.9374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2301352E-04  (-0.2344968E-04)
 number of electron      15.0000000 magnetization      -0.0000145
 augmentation part       -0.0023267 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.46906654
  -Hartree energ DENC   =      -698.47116744
  -exchange      EXHF   =        33.25189570
  -V(xc)+E(xc)   XCENC  =       -83.55093778
  PAW double counting   =    102806.61306108  -102705.65910754
  entropy T*S    EENTRO =        -0.00970233
  eigenvalues    EBANDS =       -35.12174016
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89724836 eV

  energy without entropy =      -13.88754604  energy(sigma->0) =      -13.89401426
  exchange ACFDT corr.  =        -0.01002233  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7284
    SETDIJ:  cpu time      1.2372: real time      1.2424
    TRIAL :  cpu time    279.6107: real time    281.8783
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2008: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    281.7750: real time    284.0549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1428263E-04  (-0.1541147E-04)
 number of electron      15.0000000 magnetization      -0.0000145
 augmentation part       -0.0023258 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.46906654
  -Hartree energ DENC   =      -698.53307906
  -exchange      EXHF   =        33.25214399
  -V(xc)+E(xc)   XCENC  =       -83.55083839
  PAW double counting   =    102808.59338182  -102707.63944260
  entropy T*S    EENTRO =        -0.00969623
  eigenvalues    EBANDS =       -35.06017687
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89726265 eV

  energy without entropy =      -13.88756642  energy(sigma->0) =      -13.89403057
  exchange ACFDT corr.  =        -0.01002626  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2420: real time      1.2473
    TRIAL :  cpu time    279.5323: real time    281.8117
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    281.7011: real time    283.9931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1142202E-04  (-0.8062411E-05)
 number of electron      15.0000000 magnetization      -0.0000145
 augmentation part       -0.0023252 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.46906654
  -Hartree energ DENC   =      -698.56105440
  -exchange      EXHF   =        33.25229928
  -V(xc)+E(xc)   XCENC  =       -83.55077346
  PAW double counting   =    102811.95209532  -102710.99815773
  entropy T*S    EENTRO =        -0.00968978
  eigenvalues    EBANDS =       -35.03243765
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89727407 eV

  energy without entropy =      -13.88758429  energy(sigma->0) =      -13.89404414
  exchange ACFDT corr.  =        -0.01002388  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7272
    SETDIJ:  cpu time      1.2392: real time      1.2443
    TRIAL :  cpu time    278.9946: real time    281.2798
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    277.6227: real time    279.8931
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    558.7830: real time    563.3510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5397655E-05  (-0.4930872E-05)
 number of electron      15.0000000 magnetization      -0.0000144
 augmentation part       -0.0023238 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.46906654
  -Hartree energ DENC   =      -698.55013981
  -exchange      EXHF   =        33.25226978
  -V(xc)+E(xc)   XCENC  =       -83.55076563
  PAW double counting   =    102815.83390262  -102714.87996472
  entropy T*S    EENTRO =        -0.00968843
  eigenvalues    EBANDS =       -35.04338130
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89727947 eV

  energy without entropy =      -13.88759103  energy(sigma->0) =      -13.89404999
  exchange ACFDT corr.  =        -0.01001805  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9434


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7638       2 -69.8014       3 -69.8775       4 -69.7867       5 -69.7550
 
 
 
 E-fermi :   3.2626     XC(G=0):  -5.1190     alpha+bet : -8.9779

 Fermi energy:         3.2626080385

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9085      1.00000
      2      -9.9724      1.00000
      3      -8.5878      1.00000
      4      -6.7280      1.00000
      5      -4.3157      1.00000
      6      -1.5564      1.00000
      7       1.6422      1.00000
      8       4.6386     -0.00000
      9       5.3914     -0.00000
     10       7.9221     -0.00000
     11       7.9898     -0.00000
     12      11.8890      0.00000
     13      12.1899      0.00000
     14      16.0544      0.00000
     15      16.2424      0.00000
     16      16.4889      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6081      1.00000
      2      -9.6716      1.00000
      3      -8.2858      1.00000
      4      -6.4234      1.00000
      5      -4.0042      1.00000
      6      -1.2522      1.00000
      7       1.9509      1.00000
      8       4.9021     -0.00000
      9       5.6426     -0.00000
     10       8.1631     -0.00000
     11       8.2267     -0.00000
     12      12.0191      0.00000
     13      12.2851      0.00000
     14      12.4760      0.00000
     15      13.2508      0.00000
     16      14.0512      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6081      1.00000
      2      -9.6716      1.00000
      3      -8.2858      1.00000
      4      -6.4234      1.00000
      5      -4.0042      1.00000
      6      -1.2522      1.00000
      7       1.9509      1.00000
      8       4.9021     -0.00000
      9       5.6426     -0.00000
     10       8.1631     -0.00000
     11       8.2267     -0.00000
     12      12.0191      0.00000
     13      12.2851      0.00000
     14      12.4759      0.00000
     15      13.2522      0.00000
     16      14.0047      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6081      1.00000
      2      -9.6716      1.00000
      3      -8.2858      1.00000
      4      -6.4234      1.00000
      5      -4.0042      1.00000
      6      -1.2522      1.00000
      7       1.9509      1.00000
      8       4.9021     -0.00000
      9       5.6426     -0.00000
     10       8.1631     -0.00000
     11       8.2267     -0.00000
     12      12.0191      0.00000
     13      12.2852      0.00000
     14      12.4759      0.00000
     15      13.2512      0.00000
     16      14.0708      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7065      1.00000
      2      -8.7688      1.00000
      3      -7.3792      1.00000
      4      -5.5099      1.00000
      5      -3.0727      1.00000
      6      -0.3433      1.00000
      7       2.8421      1.00563
      8       5.6410     -0.00000
      9       6.3797     -0.00000
     10       7.9903     -0.00000
     11       8.7572      0.00000
     12       8.9118      0.00000
     13       9.3290      0.00000
     14      10.0747      0.00000
     15      11.5853      0.00000
     16      12.5712      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7065      1.00000
      2      -8.7688      1.00000
      3      -7.3792      1.00000
      4      -5.5099      1.00000
      5      -3.0727      1.00000
      6      -0.3433      1.00000
      7       2.8421      1.00563
      8       5.6410     -0.00000
      9       6.3797     -0.00000
     10       7.9903     -0.00000
     11       8.7572      0.00000
     12       8.9118      0.00000
     13       9.3289      0.00000
     14      10.0747      0.00000
     15      11.5846      0.00000
     16      12.6633      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7065      1.00000
      2      -8.7688      1.00000
      3      -7.3792      1.00000
      4      -5.5099      1.00000
      5      -3.0727      1.00000
      6      -0.3433      1.00000
      7       2.8421      1.00563
      8       5.6410     -0.00000
      9       6.3797     -0.00000
     10       7.9903     -0.00000
     11       8.7572      0.00000
     12       8.9118      0.00000
     13       9.3289      0.00000
     14      10.0747      0.00000
     15      11.5866      0.00000
     16      12.7517      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2017      1.00000
      2      -7.2620      1.00000
      3      -5.8668      1.00000
      4      -3.9900      1.00000
      5      -1.5407      1.00000
      6       1.1224      1.00000
      7       3.5518     -0.03010
      8       4.4321     -0.00000
      9       5.0307     -0.00000
     10       6.0816     -0.00000
     11       7.0972     -0.00000
     12       7.6677     -0.00000
     13       7.8327     -0.00000
     14       9.7720      0.00000
     15      10.1277      0.00000
     16      10.3731      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2017      1.00000
      2      -7.2620      1.00000
      3      -5.8668      1.00000
      4      -3.9900      1.00000
      5      -1.5407      1.00000
      6       1.1224      1.00000
      7       3.5518     -0.03010
      8       4.4321     -0.00000
      9       5.0307     -0.00000
     10       6.0816     -0.00000
     11       7.0972     -0.00000
     12       7.6677     -0.00000
     13       7.8327     -0.00000
     14       9.7720      0.00000
     15      10.1277      0.00000
     16      10.3737      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2017      1.00000
      2      -7.2620      1.00000
      3      -5.8668      1.00000
      4      -3.9900      1.00000
      5      -1.5407      1.00000
      6       1.1224      1.00000
      7       3.5518     -0.03010
      8       4.4321     -0.00000
      9       5.0307     -0.00000
     10       6.0816     -0.00000
     11       7.0972     -0.00000
     12       7.6677     -0.00000
     13       7.8327     -0.00000
     14       9.7720      0.00000
     15      10.1277      0.00000
     16      10.3732      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0880      1.00000
      2      -5.1473      1.00000
      3      -3.7508      1.00000
      4      -1.8932      1.00000
      5      -0.1414      1.00000
      6       0.3541      1.00000
      7       1.2112      1.00000
      8       2.4661      1.00000
      9       3.4010      0.04401
     10       4.2109     -0.00000
     11       6.2526     -0.00000
     12       6.5897     -0.00000
     13       8.6136     -0.00000
     14       9.0315      0.00000
     15       9.4005      0.00000
     16      10.6950      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0880      1.00000
      2      -5.1473      1.00000
      3      -3.7508      1.00000
      4      -1.8932      1.00000
      5      -0.1414      1.00000
      6       0.3541      1.00000
      7       1.2112      1.00000
      8       2.4660      1.00000
      9       3.4010      0.04402
     10       4.2109     -0.00000
     11       6.2526     -0.00000
     12       6.5897     -0.00000
     13       8.6136     -0.00000
     14       9.0316      0.00000
     15       9.4005      0.00000
     16      10.7333      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0880      1.00000
      2      -5.1473      1.00000
      3      -3.7508      1.00000
      4      -1.8932      1.00000
      5      -0.1414      1.00000
      6       0.3541      1.00000
      7       1.2112      1.00000
      8       2.4661      1.00000
      9       3.4010      0.04401
     10       4.2109     -0.00000
     11       6.2526     -0.00000
     12       6.5897     -0.00000
     13       8.6137     -0.00000
     14       9.0315      0.00000
     15       9.4004      0.00000
     16      10.6140      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3786      1.00000
      2      -3.3466      1.00000
      3      -2.4408      1.00000
      4      -2.4319      1.00000
      5      -1.2894      1.00000
      6      -0.8835      1.00000
      7       0.6548      1.00000
      8       1.3689      1.00000
      9       3.4047      0.03773
     10       3.5145     -0.03531
     11       5.7060     -0.00000
     12       6.0403     -0.00000
     13       8.4133     -0.00000
     14       8.8780      0.00000
     15      10.5368      0.00000
     16      11.2648      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3786      1.00000
      2      -3.3466      1.00000
      3      -2.4408      1.00000
      4      -2.4319      1.00000
      5      -1.2894      1.00000
      6      -0.8835      1.00000
      7       0.6548      1.00000
      8       1.3689      1.00000
      9       3.4047      0.03773
     10       3.5145     -0.03531
     11       5.7060     -0.00000
     12       6.0403     -0.00000
     13       8.4133     -0.00000
     14       8.8778      0.00000
     15      10.2619      0.00000
     16      10.5816      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3786      1.00000
      2      -3.3466      1.00000
      3      -2.4408      1.00000
      4      -2.4319      1.00000
      5      -1.2894      1.00000
      6      -0.8835      1.00000
      7       0.6548      1.00000
      8       1.3689      1.00000
      9       3.4047      0.03773
     10       3.5145     -0.03531
     11       5.7060     -0.00000
     12       6.0403     -0.00000
     13       8.4133     -0.00000
     14       8.8778      0.00000
     15      10.3366      0.00000
     16      10.5887      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0071      1.00000
      2      -9.0698      1.00000
      3      -7.6814      1.00000
      4      -5.8144      1.00000
      5      -3.3826      1.00000
      6      -0.6453      1.00000
      7       2.5528      1.00000
      8       5.4131     -0.00000
      9       6.1402     -0.00000
     10       8.6097     -0.00000
     11       8.6342     -0.00000
     12      10.4672      0.00000
     13      10.5212      0.00000
     14      11.0224      0.00000
     15      11.1920      0.00000
     16      12.0550      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0071      1.00000
      2      -9.0698      1.00000
      3      -7.6814      1.00000
      4      -5.8144      1.00000
      5      -3.3826      1.00000
      6      -0.6453      1.00000
      7       2.5528      1.00000
      8       5.4131     -0.00000
      9       6.1402     -0.00000
     10       8.6097     -0.00000
     11       8.6342     -0.00000
     12      10.4672      0.00000
     13      10.5214      0.00000
     14      11.0251      0.00000
     15      11.1873      0.00000
     16      12.1139      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0071      1.00000
      2      -9.0698      1.00000
      3      -7.6814      1.00000
      4      -5.8144      1.00000
      5      -3.3826      1.00000
      6      -0.6453      1.00000
      7       2.5528      1.00000
      8       5.4131     -0.00000
      9       6.1402     -0.00000
     10       8.6097     -0.00000
     11       8.6342     -0.00000
     12      10.4672      0.00000
     13      10.5211      0.00000
     14      11.0224      0.00000
     15      11.1890      0.00000
     16      12.0636      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8039      1.00000
      2      -7.8650      1.00000
      3      -6.4720      1.00000
      4      -4.5973      1.00000
      5      -2.1486      1.00000
      6       0.5528      1.00000
      7       3.6543     -0.00918
      8       5.8479     -0.00000
      9       6.7040     -0.00000
     10       7.0501     -0.00000
     11       7.2099     -0.00000
     12       8.2217     -0.00000
     13       8.7882      0.00000
     14       9.3979      0.00000
     15       9.8008      0.00000
     16       9.9713      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8039      1.00000
      2      -7.8650      1.00000
      3      -6.4720      1.00000
      4      -4.5973      1.00000
      5      -2.1486      1.00000
      6       0.5528      1.00000
      7       3.6543     -0.00918
      8       5.8479     -0.00000
      9       6.7040     -0.00000
     10       7.0501     -0.00000
     11       7.2099     -0.00000
     12       8.2217     -0.00000
     13       8.7883      0.00000
     14       9.3943      0.00000
     15       9.7935      0.00000
     16       9.9692      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8039      1.00000
      2      -7.8650      1.00000
      3      -6.4720      1.00000
      4      -4.5973      1.00000
      5      -2.1486      1.00000
      6       0.5528      1.00000
      7       3.6543     -0.00918
      8       5.8479     -0.00000
      9       6.7040     -0.00000
     10       7.0501     -0.00000
     11       7.2099     -0.00000
     12       8.2218     -0.00000
     13       8.7895      0.00000
     14       9.4075      0.00000
     15       9.8006      0.00000
     16       9.9526      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8039      1.00000
      2      -7.8650      1.00000
      3      -6.4720      1.00000
      4      -4.5973      1.00000
      5      -2.1486      1.00000
      6       0.5528      1.00000
      7       3.6543     -0.00918
      8       5.8479     -0.00000
      9       6.7040     -0.00000
     10       7.0501     -0.00000
     11       7.2099     -0.00000
     12       8.2217     -0.00000
     13       8.7883      0.00000
     14       9.3901      0.00000
     15       9.7969      0.00000
     16       9.9709      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8039      1.00000
      2      -7.8650      1.00000
      3      -6.4720      1.00000
      4      -4.5973      1.00000
      5      -2.1486      1.00000
      6       0.5528      1.00000
      7       3.6543     -0.00918
      8       5.8479     -0.00000
      9       6.7040     -0.00000
     10       7.0501     -0.00000
     11       7.2099     -0.00000
     12       8.2217     -0.00000
     13       8.7882      0.00000
     14       9.3878      0.00000
     15       9.8035      0.00000
     16       9.9537      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8039      1.00000
      2      -7.8650      1.00000
      3      -6.4720      1.00000
      4      -4.5973      1.00000
      5      -2.1486      1.00000
      6       0.5528      1.00000
      7       3.6543     -0.00918
      8       5.8479     -0.00000
      9       6.7040     -0.00000
     10       7.0501     -0.00000
     11       7.2099     -0.00000
     12       8.2218     -0.00000
     13       8.7884      0.00000
     14       9.3881      0.00000
     15       9.7968      0.00000
     16       9.9188      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9943      1.00000
      2      -6.0538      1.00000
      3      -4.6566      1.00000
      4      -2.7811      1.00000
      5      -0.3632      1.00000
      6       1.7993      1.00000
      7       2.4505      1.00000
      8       3.2276      0.65076
      9       4.4306     -0.00000
     10       5.5138     -0.00000
     11       6.1265     -0.00000
     12       7.4644     -0.00000
     13       8.1013     -0.00000
     14       8.3953     -0.00000
     15       8.7092     -0.00000
     16       8.9246      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9943      1.00000
      2      -6.0538      1.00000
      3      -4.6566      1.00000
      4      -2.7811      1.00000
      5      -0.3632      1.00000
      6       1.7993      1.00000
      7       2.4505      1.00000
      8       3.2276      0.65078
      9       4.4306     -0.00000
     10       5.5138     -0.00000
     11       6.1265     -0.00000
     12       7.4644     -0.00000
     13       8.1013     -0.00000
     14       8.3957     -0.00000
     15       8.7092     -0.00000
     16       8.9244      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9943      1.00000
      2      -6.0538      1.00000
      3      -4.6566      1.00000
      4      -2.7811      1.00000
      5      -0.3632      1.00000
      6       1.7993      1.00000
      7       2.4505      1.00000
      8       3.2276      0.65077
      9       4.4306     -0.00000
     10       5.5138     -0.00000
     11       6.1265     -0.00000
     12       7.4644     -0.00000
     13       8.1016     -0.00000
     14       8.3956     -0.00000
     15       8.7104     -0.00000
     16       8.9703      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9943      1.00000
      2      -6.0538      1.00000
      3      -4.6566      1.00000
      4      -2.7811      1.00000
      5      -0.3632      1.00000
      6       1.7993      1.00000
      7       2.4505      1.00000
      8       3.2276      0.65076
      9       4.4306     -0.00000
     10       5.5138     -0.00000
     11       6.1265     -0.00000
     12       7.4644     -0.00000
     13       8.1013     -0.00000
     14       8.3953     -0.00000
     15       8.7088     -0.00000
     16       8.9244      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9943      1.00000
      2      -6.0538      1.00000
      3      -4.6566      1.00000
      4      -2.7811      1.00000
      5      -0.3632      1.00000
      6       1.7993      1.00000
      7       2.4505      1.00000
      8       3.2276      0.65077
      9       4.4306     -0.00000
     10       5.5138     -0.00000
     11       6.1265     -0.00000
     12       7.4644     -0.00000
     13       8.1013     -0.00000
     14       8.3953     -0.00000
     15       8.7088     -0.00000
     16       8.9244      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9943      1.00000
      2      -6.0538      1.00000
      3      -4.6566      1.00000
      4      -2.7811      1.00000
      5      -0.3632      1.00000
      6       1.7993      1.00000
      7       2.4505      1.00000
      8       3.2276      0.65078
      9       4.4306     -0.00000
     10       5.5138     -0.00000
     11       6.1265     -0.00000
     12       7.4644     -0.00000
     13       8.1013     -0.00000
     14       8.3955     -0.00000
     15       8.7087     -0.00000
     16       8.9262      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5718      1.00000
      2      -3.6351      1.00000
      3      -2.2555      1.00000
      4      -1.5529      1.00000
      5      -0.7707      1.00000
      6      -0.3597      1.00000
      7       0.8892      1.00000
      8       2.3070      1.00000
      9       2.8420      1.00556
     10       4.7197     -0.00000
     11       5.0869     -0.00000
     12       6.9039     -0.00000
     13       7.4691     -0.00000
     14       7.7800     -0.00000
     15       8.4308     -0.00000
     16       9.3377      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5718      1.00000
      2      -3.6351      1.00000
      3      -2.2555      1.00000
      4      -1.5529      1.00000
      5      -0.7707      1.00000
      6      -0.3597      1.00000
      7       0.8892      1.00000
      8       2.3070      1.00000
      9       2.8420      1.00556
     10       4.7197     -0.00000
     11       5.0869     -0.00000
     12       6.9039     -0.00000
     13       7.4691     -0.00000
     14       7.7800     -0.00000
     15       8.4308     -0.00000
     16       9.3596      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5718      1.00000
      2      -3.6351      1.00000
      3      -2.2555      1.00000
      4      -1.5529      1.00000
      5      -0.7707      1.00000
      6      -0.3597      1.00000
      7       0.8892      1.00000
      8       2.3070      1.00000
      9       2.8420      1.00556
     10       4.7197     -0.00000
     11       5.0869     -0.00000
     12       6.9039     -0.00000
     13       7.4691     -0.00000
     14       7.7800     -0.00000
     15       8.4324     -0.00000
     16       9.3498      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5718      1.00000
      2      -3.6351      1.00000
      3      -2.2555      1.00000
      4      -1.5529      1.00000
      5      -0.7707      1.00000
      6      -0.3597      1.00000
      7       0.8892      1.00000
      8       2.3070      1.00000
      9       2.8420      1.00556
     10       4.7197     -0.00000
     11       5.0869     -0.00000
     12       6.9039     -0.00000
     13       7.4691     -0.00000
     14       7.7800     -0.00000
     15       8.4309     -0.00000
     16       9.4266      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5718      1.00000
      2      -3.6351      1.00000
      3      -2.2555      1.00000
      4      -1.5529      1.00000
      5      -0.7707      1.00000
      6      -0.3597      1.00000
      7       0.8892      1.00000
      8       2.3070      1.00000
      9       2.8420      1.00556
     10       4.7197     -0.00000
     11       5.0869     -0.00000
     12       6.9039     -0.00000
     13       7.4691     -0.00000
     14       7.7800     -0.00000
     15       8.4309     -0.00000
     16       9.4383      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5718      1.00000
      2      -3.6351      1.00000
      3      -2.2555      1.00000
      4      -1.5529      1.00000
      5      -0.7707      1.00000
      6      -0.3597      1.00000
      7       0.8892      1.00000
      8       2.3070      1.00000
      9       2.8420      1.00556
     10       4.7197     -0.00000
     11       5.0869     -0.00000
     12       6.9039     -0.00000
     13       7.4691     -0.00000
     14       7.7800     -0.00000
     15       8.4309     -0.00000
     16       9.3261      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2958      1.00000
      2      -6.3555      1.00000
      3      -4.9591      1.00000
      4      -3.0812      1.00000
      5      -0.6395      1.00000
      6       1.9712      1.00000
      7       4.2547     -0.00000
      8       4.6605     -0.00000
      9       5.2997     -0.00000
     10       5.5649     -0.00000
     11       6.1050     -0.00000
     12       6.5906     -0.00000
     13       7.1222     -0.00000
     14       7.8444     -0.00000
     15       8.4153     -0.00000
     16       8.7291      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2958      1.00000
      2      -6.3555      1.00000
      3      -4.9591      1.00000
      4      -3.0812      1.00000
      5      -0.6395      1.00000
      6       1.9712      1.00000
      7       4.2547     -0.00000
      8       4.6605     -0.00000
      9       5.2997     -0.00000
     10       5.5649     -0.00000
     11       6.1050     -0.00000
     12       6.5906     -0.00000
     13       7.1222     -0.00000
     14       7.8499     -0.00000
     15       8.4147     -0.00000
     16       8.8287      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2958      1.00000
      2      -6.3555      1.00000
      3      -4.9591      1.00000
      4      -3.0812      1.00000
      5      -0.6395      1.00000
      6       1.9712      1.00000
      7       4.2547     -0.00000
      8       4.6605     -0.00000
      9       5.2997     -0.00000
     10       5.5649     -0.00000
     11       6.1050     -0.00000
     12       6.5906     -0.00000
     13       7.1222     -0.00000
     14       7.8434     -0.00000
     15       8.4172     -0.00000
     16       8.6912     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1752      1.00000
      2      -4.2367      1.00000
      3      -2.8465      1.00000
      4      -1.0004      1.00000
      5       0.7524      1.00000
      6       1.2183      1.00000
      7       2.0583      1.00000
      8       3.2255      0.65737
      9       3.6993     -0.00429
     10       4.2639     -0.00000
     11       4.6983     -0.00000
     12       5.1667     -0.00000
     13       6.2324     -0.00000
     14       7.2790     -0.00000
     15       7.6070     -0.00000
     16       7.9718     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1752      1.00000
      2      -4.2367      1.00000
      3      -2.8465      1.00000
      4      -1.0004      1.00000
      5       0.7524      1.00000
      6       1.2183      1.00000
      7       2.0583      1.00000
      8       3.2255      0.65739
      9       3.6993     -0.00429
     10       4.2639     -0.00000
     11       4.6983     -0.00000
     12       5.1667     -0.00000
     13       6.2324     -0.00000
     14       7.2790     -0.00000
     15       7.6070     -0.00000
     16       7.9697     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1752      1.00000
      2      -4.2367      1.00000
      3      -2.8465      1.00000
      4      -1.0004      1.00000
      5       0.7524      1.00000
      6       1.2183      1.00000
      7       2.0583      1.00000
      8       3.2255      0.65738
      9       3.6993     -0.00429
     10       4.2639     -0.00000
     11       4.6983     -0.00000
     12       5.1667     -0.00000
     13       6.2324     -0.00000
     14       7.2790     -0.00000
     15       7.6070     -0.00000
     16       7.9697     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1752      1.00000
      2      -4.2367      1.00000
      3      -2.8465      1.00000
      4      -1.0004      1.00000
      5       0.7524      1.00000
      6       1.2183      1.00000
      7       2.0583      1.00000
      8       3.2255      0.65737
      9       3.6993     -0.00429
     10       4.2639     -0.00000
     11       4.6983     -0.00000
     12       5.1667     -0.00000
     13       6.2324     -0.00000
     14       7.2790     -0.00000
     15       7.6070     -0.00000
     16       7.9697     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1752      1.00000
      2      -4.2367      1.00000
      3      -2.8465      1.00000
      4      -1.0004      1.00000
      5       0.7524      1.00000
      6       1.2183      1.00000
      7       2.0583      1.00000
      8       3.2255      0.65738
      9       3.6993     -0.00429
     10       4.2639     -0.00000
     11       4.6983     -0.00000
     12       5.1667     -0.00000
     13       6.2324     -0.00000
     14       7.2790     -0.00000
     15       7.6070     -0.00000
     16       7.9697     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1752      1.00000
      2      -4.2367      1.00000
      3      -2.8465      1.00000
      4      -1.0004      1.00000
      5       0.7524      1.00000
      6       1.2183      1.00000
      7       2.0583      1.00000
      8       3.2255      0.65739
      9       3.6993     -0.00429
     10       4.2639     -0.00000
     11       4.6983     -0.00000
     12       5.1667     -0.00000
     13       6.2324     -0.00000
     14       7.2790     -0.00000
     15       7.6072     -0.00000
     16       7.9697     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4636      1.00000
      2      -2.4271      1.00000
      3      -1.5366      1.00000
      4      -1.5186      1.00000
      5      -0.4061      1.00000
      6      -0.0016      1.00000
      7       1.5132      1.00000
      8       2.2060      1.00000
      9       3.3350      0.21719
     10       3.6891     -0.00522
     11       4.4285     -0.00000
     12       5.1236     -0.00000
     13       6.0818     -0.00000
     14       6.6759     -0.00000
     15       6.9384     -0.00000
     16       7.6586     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4636      1.00000
      2      -2.4271      1.00000
      3      -1.5366      1.00000
      4      -1.5186      1.00000
      5      -0.4061      1.00000
      6      -0.0016      1.00000
      7       1.5132      1.00000
      8       2.2060      1.00000
      9       3.3350      0.21720
     10       3.6891     -0.00522
     11       4.4285     -0.00000
     12       5.1236     -0.00000
     13       6.0818     -0.00000
     14       6.6759     -0.00000
     15       6.9384     -0.00000
     16       7.6586     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4636      1.00000
      2      -2.4271      1.00000
      3      -1.5366      1.00000
      4      -1.5186      1.00000
      5      -0.4061      1.00000
      6      -0.0016      1.00000
      7       1.5132      1.00000
      8       2.2060      1.00000
      9       3.3350      0.21719
     10       3.6891     -0.00522
     11       4.4285     -0.00000
     12       5.1236     -0.00000
     13       6.0818     -0.00000
     14       6.6759     -0.00000
     15       6.9384     -0.00000
     16       7.6587     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7427      1.00000
      2      -1.8196      1.00000
      3      -0.4844      1.00000
      4       0.2348      1.00000
      5       0.2843      1.00000
      6       0.9046      1.00000
      7       1.1118      1.00000
      8       1.3980      1.00000
      9       2.5408      1.00000
     10       2.5591      1.00000
     11       4.4375     -0.00000
     12       4.4438     -0.00000
     13       5.0645     -0.00000
     14       6.4668     -0.00000
     15       6.9845     -0.00000
     16       7.0016     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7427      1.00000
      2      -1.8196      1.00000
      3      -0.4844      1.00000
      4       0.2348      1.00000
      5       0.2843      1.00000
      6       0.9046      1.00000
      7       1.1117      1.00000
      8       1.3980      1.00000
      9       2.5408      1.00000
     10       2.5591      1.00000
     11       4.4375     -0.00000
     12       4.4438     -0.00000
     13       5.0645     -0.00000
     14       6.4668     -0.00000
     15       6.9845     -0.00000
     16       7.0016     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7427      1.00000
      2      -1.8196      1.00000
      3      -0.4844      1.00000
      4       0.2348      1.00000
      5       0.2843      1.00000
      6       0.9046      1.00000
      7       1.1117      1.00000
      8       1.3980      1.00000
      9       2.5408      1.00000
     10       2.5591      1.00000
     11       4.4375     -0.00000
     12       4.4438     -0.00000
     13       5.0645     -0.00000
     14       6.4668     -0.00000
     15       6.9845     -0.00000
     16       7.0016     -0.00000
 Fermi energy:         3.2626080385

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9085      1.00000
      2      -9.9724      1.00000
      3      -8.5878      1.00000
      4      -6.7281      1.00000
      5      -4.3157      1.00000
      6      -1.5564      1.00000
      7       1.6422      1.00000
      8       4.6386     -0.00000
      9       5.3914     -0.00000
     10       7.9221     -0.00000
     11       7.9898     -0.00000
     12      11.8890      0.00000
     13      12.1899      0.00000
     14      16.0570      0.00000
     15      16.1598      0.00000
     16      16.7994      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6081      1.00000
      2      -9.6716      1.00000
      3      -8.2858      1.00000
      4      -6.4234      1.00000
      5      -4.0042      1.00000
      6      -1.2522      1.00000
      7       1.9509      1.00000
      8       4.9021     -0.00000
      9       5.6426     -0.00000
     10       8.1631     -0.00000
     11       8.2267     -0.00000
     12      12.0191      0.00000
     13      12.2851      0.00000
     14      12.4759      0.00000
     15      13.2510      0.00000
     16      14.1556      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6081      1.00000
      2      -9.6716      1.00000
      3      -8.2858      1.00000
      4      -6.4234      1.00000
      5      -4.0042      1.00000
      6      -1.2522      1.00000
      7       1.9509      1.00000
      8       4.9021     -0.00000
      9       5.6426     -0.00000
     10       8.1631     -0.00000
     11       8.2267     -0.00000
     12      12.0191      0.00000
     13      12.2851      0.00000
     14      12.4759      0.00000
     15      13.2506      0.00000
     16      14.0032      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6081      1.00000
      2      -9.6716      1.00000
      3      -8.2858      1.00000
      4      -6.4234      1.00000
      5      -4.0042      1.00000
      6      -1.2522      1.00000
      7       1.9509      1.00000
      8       4.9021     -0.00000
      9       5.6426     -0.00000
     10       8.1631     -0.00000
     11       8.2267     -0.00000
     12      12.0191      0.00000
     13      12.2851      0.00000
     14      12.4759      0.00000
     15      13.2516      0.00000
     16      14.1318      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7065      1.00000
      2      -8.7688      1.00000
      3      -7.3792      1.00000
      4      -5.5099      1.00000
      5      -3.0727      1.00000
      6      -0.3433      1.00000
      7       2.8421      1.00563
      8       5.6410     -0.00000
      9       6.3797     -0.00000
     10       7.9903     -0.00000
     11       8.7572      0.00000
     12       8.9118      0.00000
     13       9.3289      0.00000
     14      10.0747      0.00000
     15      11.6295      0.00000
     16      12.5636      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7065      1.00000
      2      -8.7688      1.00000
      3      -7.3792      1.00000
      4      -5.5099      1.00000
      5      -3.0727      1.00000
      6      -0.3433      1.00000
      7       2.8421      1.00563
      8       5.6410     -0.00000
      9       6.3797     -0.00000
     10       7.9903     -0.00000
     11       8.7572      0.00000
     12       8.9118      0.00000
     13       9.3289      0.00000
     14      10.0747      0.00000
     15      11.5841      0.00000
     16      12.7137      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7065      1.00000
      2      -8.7688      1.00000
      3      -7.3792      1.00000
      4      -5.5099      1.00000
      5      -3.0727      1.00000
      6      -0.3433      1.00000
      7       2.8421      1.00563
      8       5.6410     -0.00000
      9       6.3797     -0.00000
     10       7.9903     -0.00000
     11       8.7572      0.00000
     12       8.9118      0.00000
     13       9.3289      0.00000
     14      10.0747      0.00000
     15      11.5847      0.00000
     16      12.4154      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2017      1.00000
      2      -7.2620      1.00000
      3      -5.8668      1.00000
      4      -3.9900      1.00000
      5      -1.5407      1.00000
      6       1.1224      1.00000
      7       3.5518     -0.03010
      8       4.4320     -0.00000
      9       5.0307     -0.00000
     10       6.0815     -0.00000
     11       7.0972     -0.00000
     12       7.6677     -0.00000
     13       7.8327     -0.00000
     14       9.7720      0.00000
     15      10.1277      0.00000
     16      10.3731      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2017      1.00000
      2      -7.2620      1.00000
      3      -5.8668      1.00000
      4      -3.9900      1.00000
      5      -1.5407      1.00000
      6       1.1224      1.00000
      7       3.5518     -0.03010
      8       4.4320     -0.00000
      9       5.0307     -0.00000
     10       6.0816     -0.00000
     11       7.0972     -0.00000
     12       7.6677     -0.00000
     13       7.8327     -0.00000
     14       9.7720      0.00000
     15      10.1277      0.00000
     16      10.3730      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2017      1.00000
      2      -7.2620      1.00000
      3      -5.8668      1.00000
      4      -3.9900      1.00000
      5      -1.5407      1.00000
      6       1.1224      1.00000
      7       3.5518     -0.03010
      8       4.4320     -0.00000
      9       5.0307     -0.00000
     10       6.0815     -0.00000
     11       7.0972     -0.00000
     12       7.6677     -0.00000
     13       7.8327     -0.00000
     14       9.7720      0.00000
     15      10.1277      0.00000
     16      10.3732      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0880      1.00000
      2      -5.1473      1.00000
      3      -3.7508      1.00000
      4      -1.8933      1.00000
      5      -0.1414      1.00000
      6       0.3541      1.00000
      7       1.2112      1.00000
      8       2.4660      1.00000
      9       3.4010      0.04403
     10       4.2109     -0.00000
     11       6.2526     -0.00000
     12       6.5897     -0.00000
     13       8.6136     -0.00000
     14       9.0315      0.00000
     15       9.4005      0.00000
     16      10.5873      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0880      1.00000
      2      -5.1473      1.00000
      3      -3.7508      1.00000
      4      -1.8933      1.00000
      5      -0.1414      1.00000
      6       0.3541      1.00000
      7       1.2112      1.00000
      8       2.4660      1.00000
      9       3.4010      0.04403
     10       4.2109     -0.00000
     11       6.2526     -0.00000
     12       6.5897     -0.00000
     13       8.6136     -0.00000
     14       9.0316      0.00000
     15       9.4004      0.00000
     16      10.6843      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0880      1.00000
      2      -5.1473      1.00000
      3      -3.7508      1.00000
      4      -1.8933      1.00000
      5      -0.1414      1.00000
      6       0.3541      1.00000
      7       1.2112      1.00000
      8       2.4660      1.00000
      9       3.4010      0.04403
     10       4.2109     -0.00000
     11       6.2526     -0.00000
     12       6.5897     -0.00000
     13       8.6136     -0.00000
     14       9.0315      0.00000
     15       9.4004      0.00000
     16      10.5605      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3786      1.00000
      2      -3.3466      1.00000
      3      -2.4409      1.00000
      4      -2.4319      1.00000
      5      -1.2894      1.00000
      6      -0.8835      1.00000
      7       0.6548      1.00000
      8       1.3689      1.00000
      9       3.4047      0.03774
     10       3.5145     -0.03531
     11       5.7060     -0.00000
     12       6.0403     -0.00000
     13       8.4133     -0.00000
     14       8.8779      0.00000
     15      10.4660      0.00000
     16      11.0477      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3786      1.00000
      2      -3.3466      1.00000
      3      -2.4409      1.00000
      4      -2.4319      1.00000
      5      -1.2894      1.00000
      6      -0.8835      1.00000
      7       0.6548      1.00000
      8       1.3689      1.00000
      9       3.4047      0.03774
     10       3.5145     -0.03531
     11       5.7060     -0.00000
     12       6.0403     -0.00000
     13       8.4133     -0.00000
     14       8.8779      0.00000
     15      10.3228      0.00000
     16      10.5827      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3786      1.00000
      2      -3.3466      1.00000
      3      -2.4409      1.00000
      4      -2.4319      1.00000
      5      -1.2894      1.00000
      6      -0.8835      1.00000
      7       0.6548      1.00000
      8       1.3689      1.00000
      9       3.4047      0.03774
     10       3.5145     -0.03531
     11       5.7060     -0.00000
     12       6.0403     -0.00000
     13       8.4132     -0.00000
     14       8.8778      0.00000
     15      10.3479      0.00000
     16      10.5796      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0071      1.00000
      2      -9.0698      1.00000
      3      -7.6814      1.00000
      4      -5.8144      1.00000
      5      -3.3826      1.00000
      6      -0.6453      1.00000
      7       2.5528      1.00000
      8       5.4131     -0.00000
      9       6.1402     -0.00000
     10       8.6097     -0.00000
     11       8.6342     -0.00000
     12      10.4672      0.00000
     13      10.5211      0.00000
     14      11.0226      0.00000
     15      11.1874      0.00000
     16      12.0720      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0071      1.00000
      2      -9.0698      1.00000
      3      -7.6814      1.00000
      4      -5.8144      1.00000
      5      -3.3826      1.00000
      6      -0.6453      1.00000
      7       2.5528      1.00000
      8       5.4131     -0.00000
      9       6.1402     -0.00000
     10       8.6097     -0.00000
     11       8.6342     -0.00000
     12      10.4677      0.00000
     13      10.5210      0.00000
     14      11.0226      0.00000
     15      11.1883      0.00000
     16      12.0676      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0071      1.00000
      2      -9.0698      1.00000
      3      -7.6814      1.00000
      4      -5.8144      1.00000
      5      -3.3826      1.00000
      6      -0.6453      1.00000
      7       2.5528      1.00000
      8       5.4131     -0.00000
      9       6.1402     -0.00000
     10       8.6097     -0.00000
     11       8.6342     -0.00000
     12      10.4673      0.00000
     13      10.5211      0.00000
     14      11.0225      0.00000
     15      11.1869      0.00000
     16      12.1349      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8039      1.00000
      2      -7.8650      1.00000
      3      -6.4720      1.00000
      4      -4.5973      1.00000
      5      -2.1486      1.00000
      6       0.5527      1.00000
      7       3.6543     -0.00919
      8       5.8479     -0.00000
      9       6.7040     -0.00000
     10       7.0501     -0.00000
     11       7.2099     -0.00000
     12       8.2217     -0.00000
     13       8.7882      0.00000
     14       9.3884      0.00000
     15       9.7990      0.00000
     16       9.9661      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8039      1.00000
      2      -7.8650      1.00000
      3      -6.4720      1.00000
      4      -4.5973      1.00000
      5      -2.1486      1.00000
      6       0.5527      1.00000
      7       3.6543     -0.00919
      8       5.8479     -0.00000
      9       6.7040     -0.00000
     10       7.0501     -0.00000
     11       7.2099     -0.00000
     12       8.2217     -0.00000
     13       8.7885      0.00000
     14       9.3938      0.00000
     15       9.8013      0.00000
     16       9.9659      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8039      1.00000
      2      -7.8650      1.00000
      3      -6.4720      1.00000
      4      -4.5973      1.00000
      5      -2.1486      1.00000
      6       0.5527      1.00000
      7       3.6543     -0.00919
      8       5.8479     -0.00000
      9       6.7040     -0.00000
     10       7.0501     -0.00000
     11       7.2099     -0.00000
     12       8.2217     -0.00000
     13       8.7881      0.00000
     14       9.4065      0.00000
     15       9.8017      0.00000
     16       9.9662      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8039      1.00000
      2      -7.8650      1.00000
      3      -6.4720      1.00000
      4      -4.5973      1.00000
      5      -2.1486      1.00000
      6       0.5527      1.00000
      7       3.6543     -0.00919
      8       5.8479     -0.00000
      9       6.7040     -0.00000
     10       7.0501     -0.00000
     11       7.2099     -0.00000
     12       8.2218     -0.00000
     13       8.7904      0.00000
     14       9.3935      0.00000
     15       9.8007      0.00000
     16       9.9708      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8039      1.00000
      2      -7.8650      1.00000
      3      -6.4720      1.00000
      4      -4.5973      1.00000
      5      -2.1486      1.00000
      6       0.5527      1.00000
      7       3.6543     -0.00919
      8       5.8479     -0.00000
      9       6.7040     -0.00000
     10       7.0501     -0.00000
     11       7.2099     -0.00000
     12       8.2217     -0.00000
     13       8.7882      0.00000
     14       9.3880      0.00000
     15       9.7929      0.00000
     16       9.9675      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8039      1.00000
      2      -7.8650      1.00000
      3      -6.4720      1.00000
      4      -4.5973      1.00000
      5      -2.1486      1.00000
      6       0.5527      1.00000
      7       3.6543     -0.00919
      8       5.8479     -0.00000
      9       6.7040     -0.00000
     10       7.0501     -0.00000
     11       7.2099     -0.00000
     12       8.2217     -0.00000
     13       8.7881      0.00000
     14       9.3959      0.00000
     15       9.8074      0.00000
     16       9.9607      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9943      1.00000
      2      -6.0538      1.00000
      3      -4.6566      1.00000
      4      -2.7811      1.00000
      5      -0.3632      1.00000
      6       1.7993      1.00000
      7       2.4505      1.00000
      8       3.2276      0.65083
      9       4.4306     -0.00000
     10       5.5138     -0.00000
     11       6.1265     -0.00000
     12       7.4644     -0.00000
     13       8.1012     -0.00000
     14       8.3953     -0.00000
     15       8.7090     -0.00000
     16       8.9242      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9943      1.00000
      2      -6.0538      1.00000
      3      -4.6566      1.00000
      4      -2.7811      1.00000
      5      -0.3632      1.00000
      6       1.7993      1.00000
      7       2.4505      1.00000
      8       3.2276      0.65081
      9       4.4306     -0.00000
     10       5.5138     -0.00000
     11       6.1265     -0.00000
     12       7.4644     -0.00000
     13       8.1012     -0.00000
     14       8.3953     -0.00000
     15       8.7092     -0.00000
     16       8.9247      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9943      1.00000
      2      -6.0538      1.00000
      3      -4.6566      1.00000
      4      -2.7811      1.00000
      5      -0.3632      1.00000
      6       1.7993      1.00000
      7       2.4505      1.00000
      8       3.2276      0.65082
      9       4.4306     -0.00000
     10       5.5138     -0.00000
     11       6.1265     -0.00000
     12       7.4644     -0.00000
     13       8.1013     -0.00000
     14       8.3957     -0.00000
     15       8.7090     -0.00000
     16       8.9247      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9943      1.00000
      2      -6.0538      1.00000
      3      -4.6566      1.00000
      4      -2.7811      1.00000
      5      -0.3632      1.00000
      6       1.7993      1.00000
      7       2.4505      1.00000
      8       3.2276      0.65083
      9       4.4306     -0.00000
     10       5.5138     -0.00000
     11       6.1265     -0.00000
     12       7.4644     -0.00000
     13       8.1013     -0.00000
     14       8.3954     -0.00000
     15       8.7089     -0.00000
     16       8.9251      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9943      1.00000
      2      -6.0538      1.00000
      3      -4.6566      1.00000
      4      -2.7811      1.00000
      5      -0.3632      1.00000
      6       1.7993      1.00000
      7       2.4505      1.00000
      8       3.2276      0.65082
      9       4.4306     -0.00000
     10       5.5138     -0.00000
     11       6.1265     -0.00000
     12       7.4644     -0.00000
     13       8.1014     -0.00000
     14       8.3953     -0.00000
     15       8.7087     -0.00000
     16       8.9244      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9943      1.00000
      2      -6.0538      1.00000
      3      -4.6566      1.00000
      4      -2.7811      1.00000
      5      -0.3632      1.00000
      6       1.7993      1.00000
      7       2.4505      1.00000
      8       3.2276      0.65081
      9       4.4306     -0.00000
     10       5.5138     -0.00000
     11       6.1265     -0.00000
     12       7.4644     -0.00000
     13       8.1013     -0.00000
     14       8.3957     -0.00000
     15       8.7090     -0.00000
     16       8.9296      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5718      1.00000
      2      -3.6351      1.00000
      3      -2.2555      1.00000
      4      -1.5529      1.00000
      5      -0.7707      1.00000
      6      -0.3597      1.00000
      7       0.8892      1.00000
      8       2.3070      1.00000
      9       2.8420      1.00556
     10       4.7197     -0.00000
     11       5.0869     -0.00000
     12       6.9039     -0.00000
     13       7.4691     -0.00000
     14       7.7800     -0.00000
     15       8.4308     -0.00000
     16       9.3388      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5718      1.00000
      2      -3.6351      1.00000
      3      -2.2555      1.00000
      4      -1.5529      1.00000
      5      -0.7707      1.00000
      6      -0.3597      1.00000
      7       0.8892      1.00000
      8       2.3070      1.00000
      9       2.8420      1.00556
     10       4.7197     -0.00000
     11       5.0869     -0.00000
     12       6.9039     -0.00000
     13       7.4691     -0.00000
     14       7.7800     -0.00000
     15       8.4308     -0.00000
     16       9.3661      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5718      1.00000
      2      -3.6351      1.00000
      3      -2.2555      1.00000
      4      -1.5529      1.00000
      5      -0.7707      1.00000
      6      -0.3597      1.00000
      7       0.8892      1.00000
      8       2.3070      1.00000
      9       2.8420      1.00556
     10       4.7197     -0.00000
     11       5.0869     -0.00000
     12       6.9039     -0.00000
     13       7.4691     -0.00000
     14       7.7800     -0.00000
     15       8.4310     -0.00000
     16       9.3675      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5718      1.00000
      2      -3.6351      1.00000
      3      -2.2555      1.00000
      4      -1.5529      1.00000
      5      -0.7707      1.00000
      6      -0.3597      1.00000
      7       0.8892      1.00000
      8       2.3070      1.00000
      9       2.8420      1.00556
     10       4.7197     -0.00000
     11       5.0869     -0.00000
     12       6.9039     -0.00000
     13       7.4691     -0.00000
     14       7.7800     -0.00000
     15       8.4309     -0.00000
     16       9.3261      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5718      1.00000
      2      -3.6351      1.00000
      3      -2.2555      1.00000
      4      -1.5529      1.00000
      5      -0.7707      1.00000
      6      -0.3597      1.00000
      7       0.8892      1.00000
      8       2.3070      1.00000
      9       2.8420      1.00556
     10       4.7197     -0.00000
     11       5.0869     -0.00000
     12       6.9039     -0.00000
     13       7.4691     -0.00000
     14       7.7800     -0.00000
     15       8.4309     -0.00000
     16       9.3247      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5718      1.00000
      2      -3.6351      1.00000
      3      -2.2555      1.00000
      4      -1.5529      1.00000
      5      -0.7707      1.00000
      6      -0.3597      1.00000
      7       0.8892      1.00000
      8       2.3070      1.00000
      9       2.8420      1.00556
     10       4.7197     -0.00000
     11       5.0869     -0.00000
     12       6.9039     -0.00000
     13       7.4691     -0.00000
     14       7.7800     -0.00000
     15       8.4311     -0.00000
     16       9.3482      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2958      1.00000
      2      -6.3555      1.00000
      3      -4.9591      1.00000
      4      -3.0812      1.00000
      5      -0.6395      1.00000
      6       1.9712      1.00000
      7       4.2547     -0.00000
      8       4.6605     -0.00000
      9       5.2997     -0.00000
     10       5.5649     -0.00000
     11       6.1050     -0.00000
     12       6.5906     -0.00000
     13       7.1222     -0.00000
     14       7.8473     -0.00000
     15       8.4162     -0.00000
     16       8.8332      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2958      1.00000
      2      -6.3555      1.00000
      3      -4.9591      1.00000
      4      -3.0812      1.00000
      5      -0.6395      1.00000
      6       1.9712      1.00000
      7       4.2547     -0.00000
      8       4.6605     -0.00000
      9       5.2997     -0.00000
     10       5.5649     -0.00000
     11       6.1050     -0.00000
     12       6.5906     -0.00000
     13       7.1222     -0.00000
     14       7.8449     -0.00000
     15       8.4151     -0.00000
     16       8.7230      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2958      1.00000
      2      -6.3555      1.00000
      3      -4.9591      1.00000
      4      -3.0812      1.00000
      5      -0.6395      1.00000
      6       1.9712      1.00000
      7       4.2547     -0.00000
      8       4.6605     -0.00000
      9       5.2997     -0.00000
     10       5.5649     -0.00000
     11       6.1050     -0.00000
     12       6.5906     -0.00000
     13       7.1222     -0.00000
     14       7.8462     -0.00000
     15       8.4146     -0.00000
     16       8.8737      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1752      1.00000
      2      -4.2367      1.00000
      3      -2.8465      1.00000
      4      -1.0004      1.00000
      5       0.7524      1.00000
      6       1.2183      1.00000
      7       2.0583      1.00000
      8       3.2255      0.65743
      9       3.6993     -0.00429
     10       4.2639     -0.00000
     11       4.6983     -0.00000
     12       5.1667     -0.00000
     13       6.2324     -0.00000
     14       7.2790     -0.00000
     15       7.6070     -0.00000
     16       7.9697     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1752      1.00000
      2      -4.2367      1.00000
      3      -2.8465      1.00000
      4      -1.0004      1.00000
      5       0.7524      1.00000
      6       1.2183      1.00000
      7       2.0583      1.00000
      8       3.2255      0.65742
      9       3.6993     -0.00429
     10       4.2639     -0.00000
     11       4.6983     -0.00000
     12       5.1667     -0.00000
     13       6.2324     -0.00000
     14       7.2790     -0.00000
     15       7.6071     -0.00000
     16       7.9698     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1752      1.00000
      2      -4.2367      1.00000
      3      -2.8465      1.00000
      4      -1.0004      1.00000
      5       0.7524      1.00000
      6       1.2183      1.00000
      7       2.0583      1.00000
      8       3.2255      0.65743
      9       3.6993     -0.00429
     10       4.2639     -0.00000
     11       4.6983     -0.00000
     12       5.1667     -0.00000
     13       6.2324     -0.00000
     14       7.2790     -0.00000
     15       7.6070     -0.00000
     16       7.9697     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1752      1.00000
      2      -4.2367      1.00000
      3      -2.8465      1.00000
      4      -1.0004      1.00000
      5       0.7524      1.00000
      6       1.2183      1.00000
      7       2.0583      1.00000
      8       3.2255      0.65743
      9       3.6993     -0.00429
     10       4.2639     -0.00000
     11       4.6983     -0.00000
     12       5.1667     -0.00000
     13       6.2324     -0.00000
     14       7.2790     -0.00000
     15       7.6070     -0.00000
     16       7.9697     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1752      1.00000
      2      -4.2367      1.00000
      3      -2.8465      1.00000
      4      -1.0004      1.00000
      5       0.7524      1.00000
      6       1.2183      1.00000
      7       2.0583      1.00000
      8       3.2255      0.65743
      9       3.6993     -0.00429
     10       4.2639     -0.00000
     11       4.6983     -0.00000
     12       5.1667     -0.00000
     13       6.2324     -0.00000
     14       7.2790     -0.00000
     15       7.6070     -0.00000
     16       7.9697     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1752      1.00000
      2      -4.2367      1.00000
      3      -2.8465      1.00000
      4      -1.0004      1.00000
      5       0.7524      1.00000
      6       1.2183      1.00000
      7       2.0583      1.00000
      8       3.2255      0.65742
      9       3.6993     -0.00429
     10       4.2639     -0.00000
     11       4.6983     -0.00000
     12       5.1667     -0.00000
     13       6.2324     -0.00000
     14       7.2790     -0.00000
     15       7.6070     -0.00000
     16       7.9697     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4636      1.00000
      2      -2.4271      1.00000
      3      -1.5366      1.00000
      4      -1.5186      1.00000
      5      -0.4061      1.00000
      6      -0.0016      1.00000
      7       1.5132      1.00000
      8       2.2060      1.00000
      9       3.3350      0.21723
     10       3.6891     -0.00522
     11       4.4285     -0.00000
     12       5.1236     -0.00000
     13       6.0818     -0.00000
     14       6.6759     -0.00000
     15       6.9384     -0.00000
     16       7.6587     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4636      1.00000
      2      -2.4271      1.00000
      3      -1.5366      1.00000
      4      -1.5186      1.00000
      5      -0.4061      1.00000
      6      -0.0016      1.00000
      7       1.5132      1.00000
      8       2.2060      1.00000
      9       3.3349      0.21723
     10       3.6891     -0.00522
     11       4.4285     -0.00000
     12       5.1236     -0.00000
     13       6.0818     -0.00000
     14       6.6759     -0.00000
     15       6.9384     -0.00000
     16       7.6588     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4636      1.00000
      2      -2.4271      1.00000
      3      -1.5366      1.00000
      4      -1.5186      1.00000
      5      -0.4061      1.00000
      6      -0.0016      1.00000
      7       1.5132      1.00000
      8       2.2060      1.00000
      9       3.3350      0.21723
     10       3.6891     -0.00522
     11       4.4285     -0.00000
     12       5.1236     -0.00000
     13       6.0818     -0.00000
     14       6.6759     -0.00000
     15       6.9384     -0.00000
     16       7.6586     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7427      1.00000
      2      -1.8196      1.00000
      3      -0.4844      1.00000
      4       0.2348      1.00000
      5       0.2843      1.00000
      6       0.9046      1.00000
      7       1.1117      1.00000
      8       1.3980      1.00000
      9       2.5408      1.00000
     10       2.5590      1.00000
     11       4.4375     -0.00000
     12       4.4438     -0.00000
     13       5.0645     -0.00000
     14       6.4668     -0.00000
     15       6.9845     -0.00000
     16       7.0016     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7427      1.00000
      2      -1.8196      1.00000
      3      -0.4844      1.00000
      4       0.2348      1.00000
      5       0.2843      1.00000
      6       0.9046      1.00000
      7       1.1117      1.00000
      8       1.3980      1.00000
      9       2.5408      1.00000
     10       2.5590      1.00000
     11       4.4375     -0.00000
     12       4.4438     -0.00000
     13       5.0645     -0.00000
     14       6.4668     -0.00000
     15       6.9845     -0.00000
     16       7.0016     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7427      1.00000
      2      -1.8196      1.00000
      3      -0.4844      1.00000
      4       0.2348      1.00000
      5       0.2843      1.00000
      6       0.9046      1.00000
      7       1.1117      1.00000
      8       1.3980      1.00000
      9       2.5408      1.00000
     10       2.5590      1.00000
     11       4.4375     -0.00000
     12       4.4438     -0.00000
     13       5.0645     -0.00000
     14       6.4668     -0.00000
     15       6.9845     -0.00000
     16       7.0016     -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
  8.062  13.762  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.762  23.487  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.762  23.487  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.554 -62.777   0.000  -0.047  -0.000  -0.000  -0.027   0.000
-62.777  33.525  -0.000   0.016   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.100  -0.000  -0.000  -0.326   0.000   0.000
 -0.047   0.016  -0.000   1.631   0.000   0.000  -0.251  -0.000
 -0.000   0.000  -0.000   0.000   2.100   0.000  -0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.027   0.016   0.000  -0.251  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    202.1229: real time    203.5468
    FORNL :  cpu time      0.4497: real time      0.4547
    FORCOR:  cpu time      1.9627: real time      1.9733
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.233E-05 0.551E-05 0.182E+03   0.400E-13 0.291E-13 -.181E+03   0.280E-05 -.616E-05 -.126E+01
   -.216E-05 -.434E-05 0.912E+02   0.736E-15 0.300E-14 -.913E+02   0.790E-06 0.662E-05 0.788E-01
   0.411E-05 0.112E-04 -.446E+00   -.138E-12 -.859E-13 0.434E+00   -.143E-05 -.112E-04 0.308E-01
   -.108E-04 -.202E-05 -.917E+02   0.132E-12 0.884E-13 0.917E+02   0.114E-04 -.618E-06 -.153E-01
   0.894E-05 -.100E-04 -.181E+03   -.436E-13 -.314E-13 0.180E+03   -.895E-05 0.107E-04 0.115E+01
 -----------------------------------------------------------------------------------------------
   -.350E-05 -.241E-06 -.146E-02   -.971E-14 0.313E-14 -.284E-13   0.456E-05 -.655E-06 -.136E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.099819
      0.00000      0.00000      2.34336        -0.000001      0.000003      0.002295
      1.42873      0.82488      4.66954         0.000002     -0.000000      0.020790
      2.85746      1.64976      7.00273         0.000000     -0.000002      0.038149
      0.00000      0.00000      9.36984        -0.000000      0.000000      0.038584
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.016045


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89727947 eV

  energy  without entropy=      -13.88759103  energy(sigma->0) =      -13.89404999
 
 d Force = 0.4428892E-04[ 0.389E-04, 0.497E-04]  d Energy = 0.4608864E-04-0.180E-05
 d Force = 0.7038012E-01[ 0.703E-01, 0.704E-01]  d Ewald  = 0.7038012E-01 0.756E-09


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


    POTLOK:  cpu time      1.9622: real time      1.9729


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.163E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9762
 eigenvalue spectrum of G is  2.9762


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


    WAVPRE:  cpu time      0.0060: real time      0.0718
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0675: real time      0.0678
    POTLOK:  cpu time      1.9635: real time      1.9745
    EDDIAG:  cpu time    277.4895: real time    279.7549
    CHARGE:  cpu time      0.2012: real time      0.2029
 writing wavefunctions
     LOOP+:  cpu time   1889.7950: real time   1905.8167


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


    POTLOK:  cpu time      0.7240: real time      0.7293
    SETDIJ:  cpu time      1.2315: real time      1.2367
    TRIAL :  cpu time    278.9675: real time    281.2498
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2021: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    281.1357: real time    283.4311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3664734E-04  (-0.1351572E-03)
 number of electron      15.0000000 magnetization      -0.0000144
 augmentation part       -0.0023498 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.86110236
  -Hartree energ DENC   =      -698.08091028
  -exchange      EXHF   =        33.25077869
  -V(xc)+E(xc)   XCENC  =       -83.55125174
  PAW double counting   =    102818.45460976  -102717.50049644
  entropy T*S    EENTRO =        -0.00956283
  eigenvalues    EBANDS =       -34.90286782
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89723742 eV

  energy without entropy =      -13.88767460  energy(sigma->0) =      -13.89404981
  exchange ACFDT corr.  =        -0.00992577  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7275
    SETDIJ:  cpu time      1.2316: real time      1.2368
    TRIAL :  cpu time    277.9638: real time    280.2338
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    280.1227: real time    282.4050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8670533E-04  (-0.9229437E-04)
 number of electron      15.0000000 magnetization      -0.0000144
 augmentation part       -0.0023509 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.86110236
  -Hartree energ DENC   =      -697.90815922
  -exchange      EXHF   =        33.25019406
  -V(xc)+E(xc)   XCENC  =       -83.55146137
  PAW double counting   =    102821.39727630  -102720.44314942
  entropy T*S    EENTRO =        -0.00955233
  eigenvalues    EBANDS =       -35.07494828
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89732413 eV

  energy without entropy =      -13.88777180  energy(sigma->0) =      -13.89414002
  exchange ACFDT corr.  =        -0.00995449  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7276
    SETDIJ:  cpu time      1.2348: real time      1.2401
    TRIAL :  cpu time    277.6882: real time    279.9684
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2014: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    279.8499: real time    282.1426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7361843E-04  (-0.7275573E-04)
 number of electron      15.0000000 magnetization      -0.0000143
 augmentation part       -0.0023502 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.86110236
  -Hartree energ DENC   =      -697.86142849
  -exchange      EXHF   =        33.24986255
  -V(xc)+E(xc)   XCENC  =       -83.55156546
  PAW double counting   =    102824.29185825  -102723.33780180
  entropy T*S    EENTRO =        -0.00955861
  eigenvalues    EBANDS =       -35.12125710
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89739775 eV

  energy without entropy =      -13.88783914  energy(sigma->0) =      -13.89421154
  exchange ACFDT corr.  =        -0.00989886  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7279
    SETDIJ:  cpu time      1.2441: real time      1.2493
    TRIAL :  cpu time    279.4784: real time    281.7664
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    281.6503: real time    283.9505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5290819E-04  (-0.3461148E-04)
 number of electron      15.0000000 magnetization      -0.0000143
 augmentation part       -0.0023495 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.86110236
  -Hartree energ DENC   =      -697.93957717
  -exchange      EXHF   =        33.24986801
  -V(xc)+E(xc)   XCENC  =       -83.55154178
  PAW double counting   =    102826.32417087  -102725.37014059
  entropy T*S    EENTRO =        -0.00956309
  eigenvalues    EBANDS =       -35.04315799
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89745065 eV

  energy without entropy =      -13.88788756  energy(sigma->0) =      -13.89426296
  exchange ACFDT corr.  =        -0.00990958  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7278
    SETDIJ:  cpu time      1.2441: real time      1.2493
    TRIAL :  cpu time    278.5417: real time    280.8189
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2020: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    280.7133: real time    283.0030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2379590E-04  (-0.1618028E-04)
 number of electron      15.0000000 magnetization      -0.0000143
 augmentation part       -0.0023489 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.86110236
  -Hartree energ DENC   =      -697.98367222
  -exchange      EXHF   =        33.24988518
  -V(xc)+E(xc)   XCENC  =       -83.55152190
  PAW double counting   =    102829.92893295  -102728.97489917
  entropy T*S    EENTRO =        -0.00955871
  eigenvalues    EBANDS =       -34.99912281
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89747445 eV

  energy without entropy =      -13.88791574  energy(sigma->0) =      -13.89428821
  exchange ACFDT corr.  =        -0.00991638  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7275
    SETDIJ:  cpu time      1.2443: real time      1.2495
    TRIAL :  cpu time    277.1444: real time    279.4089
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    279.3157: real time    281.5926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1213865E-04  (-0.8176800E-05)
 number of electron      15.0000000 magnetization      -0.0000143
 augmentation part       -0.0023479 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.86110236
  -Hartree energ DENC   =      -697.95355366
  -exchange      EXHF   =        33.24979392
  -V(xc)+E(xc)   XCENC  =       -83.55155056
  PAW double counting   =    102835.73609417  -102734.78208022
  entropy T*S    EENTRO =        -0.00955410
  eigenvalues    EBANDS =       -35.02911813
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89748659 eV

  energy without entropy =      -13.88793249  energy(sigma->0) =      -13.89430189
  exchange ACFDT corr.  =        -0.00991246  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7275
    SETDIJ:  cpu time      1.2425: real time      1.2477
    TRIAL :  cpu time    277.3192: real time    279.5980
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    277.2240: real time    279.4811
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    556.7127: real time    561.2610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5458220E-05  (-0.4569878E-05)
 number of electron      15.0000000 magnetization      -0.0000143
 augmentation part       -0.0023459 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.86110236
  -Hartree energ DENC   =      -697.92319095
  -exchange      EXHF   =        33.24975230
  -V(xc)+E(xc)   XCENC  =       -83.55157372
  PAW double counting   =    102841.69292784  -102740.73893013
  entropy T*S    EENTRO =        -0.00955456
  eigenvalues    EBANDS =       -35.05938352
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89749205 eV

  energy without entropy =      -13.88793749  energy(sigma->0) =      -13.89430719
  exchange ACFDT corr.  =        -0.00990800  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0145


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7605       2 -69.8022       3 -69.8816       4 -69.7929       5 -69.7556
 
 
 
 E-fermi :   3.2637     XC(G=0):  -5.1192     alpha+bet : -8.9779

 Fermi energy:         3.2636748316

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9083      1.00000
      2      -9.9750      1.00000
      3      -8.5894      1.00000
      4      -6.7273      1.00000
      5      -4.3182      1.00000
      6      -1.5575      1.00000
      7       1.6387      1.00000
      8       4.6383     -0.00000
      9       5.3933     -0.00000
     10       7.9230     -0.00000
     11       7.9900     -0.00000
     12      11.8897      0.00000
     13      12.1894      0.00000
     14      16.0533      0.00000
     15      16.2193      0.00000
     16      16.4369      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6079      1.00000
      2      -9.6742      1.00000
      3      -8.2873      1.00000
      4      -6.4226      1.00000
      5      -4.0067      1.00000
      6      -1.2532      1.00000
      7       1.9474      1.00000
      8       4.9017     -0.00000
      9       5.6445     -0.00000
     10       8.1639     -0.00000
     11       8.2269     -0.00000
     12      12.0201      0.00000
     13      12.2854      0.00000
     14      12.4745      0.00000
     15      13.2484      0.00000
     16      14.0469      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6079      1.00000
      2      -9.6742      1.00000
      3      -8.2873      1.00000
      4      -6.4226      1.00000
      5      -4.0067      1.00000
      6      -1.2532      1.00000
      7       1.9474      1.00000
      8       4.9017     -0.00000
      9       5.6445     -0.00000
     10       8.1639     -0.00000
     11       8.2269     -0.00000
     12      12.0201      0.00000
     13      12.2855      0.00000
     14      12.4744      0.00000
     15      13.2496      0.00000
     16      14.0039      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6079      1.00000
      2      -9.6742      1.00000
      3      -8.2873      1.00000
      4      -6.4226      1.00000
      5      -4.0067      1.00000
      6      -1.2532      1.00000
      7       1.9474      1.00000
      8       4.9017     -0.00000
      9       5.6445     -0.00000
     10       8.1639     -0.00000
     11       8.2269     -0.00000
     12      12.0201      0.00000
     13      12.2855      0.00000
     14      12.4744      0.00000
     15      13.2488      0.00000
     16      14.0671      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7062      1.00000
      2      -8.7714      1.00000
      3      -7.3807      1.00000
      4      -5.5091      1.00000
      5      -3.0752      1.00000
      6      -0.3444      1.00000
      7       2.8388      1.00533
      8       5.6405     -0.00000
      9       6.3816     -0.00000
     10       7.9912     -0.00000
     11       8.7540      0.00000
     12       8.9124      0.00000
     13       9.3292      0.00000
     14      10.0728      0.00000
     15      11.5851      0.00000
     16      12.5175      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7062      1.00000
      2      -8.7714      1.00000
      3      -7.3807      1.00000
      4      -5.5091      1.00000
      5      -3.0752      1.00000
      6      -0.3444      1.00000
      7       2.8388      1.00533
      8       5.6405     -0.00000
      9       6.3816     -0.00000
     10       7.9912     -0.00000
     11       8.7540      0.00000
     12       8.9124      0.00000
     13       9.3292      0.00000
     14      10.0728      0.00000
     15      11.5847      0.00000
     16      12.6491      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7062      1.00000
      2      -8.7714      1.00000
      3      -7.3807      1.00000
      4      -5.5091      1.00000
      5      -3.0752      1.00000
      6      -0.3444      1.00000
      7       2.8388      1.00533
      8       5.6405     -0.00000
      9       6.3816     -0.00000
     10       7.9912     -0.00000
     11       8.7540      0.00000
     12       8.9124      0.00000
     13       9.3292      0.00000
     14      10.0728      0.00000
     15      11.5862      0.00000
     16      12.7440      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2014      1.00000
      2      -7.2647      1.00000
      3      -5.8684      1.00000
      4      -3.9892      1.00000
      5      -1.5432      1.00000
      6       1.1214      1.00000
      7       3.5515     -0.02978
      8       4.4300     -0.00000
      9       5.0270     -0.00000
     10       6.0797     -0.00000
     11       7.0972     -0.00000
     12       7.6695     -0.00000
     13       7.8332     -0.00000
     14       9.7694      0.00000
     15      10.1286      0.00000
     16      10.3731      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2014      1.00000
      2      -7.2647      1.00000
      3      -5.8684      1.00000
      4      -3.9892      1.00000
      5      -1.5432      1.00000
      6       1.1214      1.00000
      7       3.5515     -0.02978
      8       4.4300     -0.00000
      9       5.0270     -0.00000
     10       6.0797     -0.00000
     11       7.0972     -0.00000
     12       7.6695     -0.00000
     13       7.8332     -0.00000
     14       9.7694      0.00000
     15      10.1286      0.00000
     16      10.3735      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2014      1.00000
      2      -7.2647      1.00000
      3      -5.8684      1.00000
      4      -3.9892      1.00000
      5      -1.5432      1.00000
      6       1.1214      1.00000
      7       3.5515     -0.02978
      8       4.4300     -0.00000
      9       5.0270     -0.00000
     10       6.0797     -0.00000
     11       7.0972     -0.00000
     12       7.6695     -0.00000
     13       7.8332     -0.00000
     14       9.7694      0.00000
     15      10.1285      0.00000
     16      10.3731      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0876      1.00000
      2      -5.1501      1.00000
      3      -3.7524      1.00000
      4      -1.8924      1.00000
      5      -0.1411      1.00000
      6       0.3516      1.00000
      7       1.2089      1.00000
      8       2.4642      1.00000
      9       3.3997      0.04514
     10       4.2115     -0.00000
     11       6.2501     -0.00000
     12       6.5865     -0.00000
     13       8.6123     -0.00000
     14       9.0313      0.00000
     15       9.4024      0.00000
     16      10.6676      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0876      1.00000
      2      -5.1501      1.00000
      3      -3.7524      1.00000
      4      -1.8924      1.00000
      5      -0.1411      1.00000
      6       0.3516      1.00000
      7       1.2089      1.00000
      8       2.4642      1.00000
      9       3.3997      0.04514
     10       4.2115     -0.00000
     11       6.2501     -0.00000
     12       6.5865     -0.00000
     13       8.6123     -0.00000
     14       9.0313      0.00000
     15       9.4023      0.00000
     16      10.6957      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0876      1.00000
      2      -5.1501      1.00000
      3      -3.7524      1.00000
      4      -1.8924      1.00000
      5      -0.1411      1.00000
      6       0.3516      1.00000
      7       1.2089      1.00000
      8       2.4642      1.00000
      9       3.3997      0.04514
     10       4.2115     -0.00000
     11       6.2501     -0.00000
     12       6.5865     -0.00000
     13       8.6123     -0.00000
     14       9.0313      0.00000
     15       9.4023      0.00000
     16      10.5981      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3782      1.00000
      2      -3.3460      1.00000
      3      -2.4441      1.00000
      4      -2.4342      1.00000
      5      -1.2913      1.00000
      6      -0.8848      1.00000
      7       0.6560      1.00000
      8       1.3693      1.00000
      9       3.4027      0.04053
     10       3.5111     -0.03539
     11       5.7056     -0.00000
     12       6.0387     -0.00000
     13       8.4095     -0.00000
     14       8.8756      0.00000
     15      10.5328      0.00000
     16      11.1679      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3782      1.00000
      2      -3.3460      1.00000
      3      -2.4441      1.00000
      4      -2.4342      1.00000
      5      -1.2913      1.00000
      6      -0.8848      1.00000
      7       0.6560      1.00000
      8       1.3693      1.00000
      9       3.4027      0.04053
     10       3.5111     -0.03539
     11       5.7056     -0.00000
     12       6.0387     -0.00000
     13       8.4095     -0.00000
     14       8.8756      0.00000
     15      10.2565      0.00000
     16      10.5717      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3782      1.00000
      2      -3.3460      1.00000
      3      -2.4441      1.00000
      4      -2.4342      1.00000
      5      -1.2913      1.00000
      6      -0.8848      1.00000
      7       0.6560      1.00000
      8       1.3693      1.00000
      9       3.4027      0.04053
     10       3.5111     -0.03539
     11       5.7056     -0.00000
     12       6.0387     -0.00000
     13       8.4095     -0.00000
     14       8.8756      0.00000
     15      10.3095      0.00000
     16      10.5791      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0068      1.00000
      2      -9.0724      1.00000
      3      -7.6830      1.00000
      4      -5.8136      1.00000
      5      -3.3851      1.00000
      6      -0.6463      1.00000
      7       2.5494      1.00000
      8       5.4127     -0.00000
      9       6.1421     -0.00000
     10       8.6106     -0.00000
     11       8.6345     -0.00000
     12      10.4675      0.00000
     13      10.5209      0.00000
     14      11.0204      0.00000
     15      11.1876      0.00000
     16      12.0521      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0068      1.00000
      2      -9.0724      1.00000
      3      -7.6830      1.00000
      4      -5.8136      1.00000
      5      -3.3851      1.00000
      6      -0.6463      1.00000
      7       2.5494      1.00000
      8       5.4127     -0.00000
      9       6.1421     -0.00000
     10       8.6106     -0.00000
     11       8.6345     -0.00000
     12      10.4675      0.00000
     13      10.5210      0.00000
     14      11.0221      0.00000
     15      11.1842      0.00000
     16      12.1032      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0068      1.00000
      2      -9.0724      1.00000
      3      -7.6830      1.00000
      4      -5.8136      1.00000
      5      -3.3851      1.00000
      6      -0.6463      1.00000
      7       2.5494      1.00000
      8       5.4127     -0.00000
      9       6.1421     -0.00000
     10       8.6106     -0.00000
     11       8.6345     -0.00000
     12      10.4675      0.00000
     13      10.5208      0.00000
     14      11.0204      0.00000
     15      11.1854      0.00000
     16      12.0597      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.8676      1.00000
      3      -6.4736      1.00000
      4      -4.5965      1.00000
      5      -2.1511      1.00000
      6       0.5517      1.00000
      7       3.6513     -0.00957
      8       5.8477     -0.00000
      9       6.7042     -0.00000
     10       7.0471     -0.00000
     11       7.2115     -0.00000
     12       8.2204     -0.00000
     13       8.7889      0.00000
     14       9.3948      0.00000
     15       9.8008      0.00000
     16       9.9705      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.8676      1.00000
      3      -6.4736      1.00000
      4      -4.5965      1.00000
      5      -2.1511      1.00000
      6       0.5517      1.00000
      7       3.6513     -0.00957
      8       5.8477     -0.00000
      9       6.7042     -0.00000
     10       7.0471     -0.00000
     11       7.2115     -0.00000
     12       8.2204     -0.00000
     13       8.7889      0.00000
     14       9.3917      0.00000
     15       9.7937      0.00000
     16       9.9687      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.8676      1.00000
      3      -6.4736      1.00000
      4      -4.5965      1.00000
      5      -2.1511      1.00000
      6       0.5517      1.00000
      7       3.6513     -0.00957
      8       5.8477     -0.00000
      9       6.7042     -0.00000
     10       7.0471     -0.00000
     11       7.2115     -0.00000
     12       8.2204     -0.00000
     13       8.7897      0.00000
     14       9.4028      0.00000
     15       9.8004      0.00000
     16       9.9517      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.8676      1.00000
      3      -6.4736      1.00000
      4      -4.5965      1.00000
      5      -2.1511      1.00000
      6       0.5517      1.00000
      7       3.6513     -0.00957
      8       5.8477     -0.00000
      9       6.7042     -0.00000
     10       7.0471     -0.00000
     11       7.2115     -0.00000
     12       8.2204     -0.00000
     13       8.7889      0.00000
     14       9.3880      0.00000
     15       9.7971      0.00000
     16       9.9703      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.8676      1.00000
      3      -6.4736      1.00000
      4      -4.5965      1.00000
      5      -2.1511      1.00000
      6       0.5517      1.00000
      7       3.6513     -0.00957
      8       5.8477     -0.00000
      9       6.7042     -0.00000
     10       7.0471     -0.00000
     11       7.2115     -0.00000
     12       8.2204     -0.00000
     13       8.7888      0.00000
     14       9.3858      0.00000
     15       9.8031      0.00000
     16       9.9525      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.8676      1.00000
      3      -6.4736      1.00000
      4      -4.5965      1.00000
      5      -2.1511      1.00000
      6       0.5517      1.00000
      7       3.6513     -0.00957
      8       5.8477     -0.00000
      9       6.7042     -0.00000
     10       7.0471     -0.00000
     11       7.2115     -0.00000
     12       8.2204     -0.00000
     13       8.7890      0.00000
     14       9.3861      0.00000
     15       9.7967      0.00000
     16       9.9182      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -6.0565      1.00000
      3      -4.6582      1.00000
      4      -2.7803      1.00000
      5      -0.3656      1.00000
      6       1.7991      1.00000
      7       2.4500      1.00000
      8       3.2250      0.65556
      9       4.4288     -0.00000
     10       5.5105     -0.00000
     11       6.1273     -0.00000
     12       7.4645     -0.00000
     13       8.0991     -0.00000
     14       8.3954     -0.00000
     15       8.7098     -0.00000
     16       8.9221      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -6.0565      1.00000
      3      -4.6582      1.00000
      4      -2.7803      1.00000
      5      -0.3656      1.00000
      6       1.7991      1.00000
      7       2.4500      1.00000
      8       3.2250      0.65558
      9       4.4288     -0.00000
     10       5.5105     -0.00000
     11       6.1273     -0.00000
     12       7.4645     -0.00000
     13       8.0991     -0.00000
     14       8.3956     -0.00000
     15       8.7097     -0.00000
     16       8.9221      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -6.0565      1.00000
      3      -4.6582      1.00000
      4      -2.7803      1.00000
      5      -0.3656      1.00000
      6       1.7991      1.00000
      7       2.4500      1.00000
      8       3.2250      0.65556
      9       4.4288     -0.00000
     10       5.5105     -0.00000
     11       6.1273     -0.00000
     12       7.4645     -0.00000
     13       8.0993     -0.00000
     14       8.3955     -0.00000
     15       8.7107     -0.00000
     16       8.9453      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -6.0565      1.00000
      3      -4.6582      1.00000
      4      -2.7803      1.00000
      5      -0.3656      1.00000
      6       1.7991      1.00000
      7       2.4500      1.00000
      8       3.2250      0.65556
      9       4.4288     -0.00000
     10       5.5105     -0.00000
     11       6.1273     -0.00000
     12       7.4645     -0.00000
     13       8.0991     -0.00000
     14       8.3954     -0.00000
     15       8.7095     -0.00000
     16       8.9221      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -6.0565      1.00000
      3      -4.6582      1.00000
      4      -2.7803      1.00000
      5      -0.3656      1.00000
      6       1.7991      1.00000
      7       2.4500      1.00000
      8       3.2250      0.65556
      9       4.4288     -0.00000
     10       5.5105     -0.00000
     11       6.1273     -0.00000
     12       7.4645     -0.00000
     13       8.0991     -0.00000
     14       8.3954     -0.00000
     15       8.7095     -0.00000
     16       8.9221      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9939      1.00000
      2      -6.0565      1.00000
      3      -4.6582      1.00000
      4      -2.7803      1.00000
      5      -0.3656      1.00000
      6       1.7991      1.00000
      7       2.4500      1.00000
      8       3.2250      0.65558
      9       4.4288     -0.00000
     10       5.5105     -0.00000
     11       6.1273     -0.00000
     12       7.4645     -0.00000
     13       8.0991     -0.00000
     14       8.3955     -0.00000
     15       8.7095     -0.00000
     16       8.9233      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5713      1.00000
      2      -3.6379      1.00000
      3      -2.2572      1.00000
      4      -1.5523      1.00000
      5      -0.7724      1.00000
      6      -0.3602      1.00000
      7       0.8880      1.00000
      8       2.3052      1.00000
      9       2.8418      1.00567
     10       4.7183     -0.00000
     11       5.0850     -0.00000
     12       6.9039     -0.00000
     13       7.4675     -0.00000
     14       7.7788     -0.00000
     15       8.4269     -0.00000
     16       9.3331      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5713      1.00000
      2      -3.6379      1.00000
      3      -2.2572      1.00000
      4      -1.5523      1.00000
      5      -0.7724      1.00000
      6      -0.3602      1.00000
      7       0.8880      1.00000
      8       2.3052      1.00000
      9       2.8418      1.00567
     10       4.7183     -0.00000
     11       5.0850     -0.00000
     12       6.9039     -0.00000
     13       7.4675     -0.00000
     14       7.7788     -0.00000
     15       8.4269     -0.00000
     16       9.3502      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5713      1.00000
      2      -3.6379      1.00000
      3      -2.2572      1.00000
      4      -1.5523      1.00000
      5      -0.7724      1.00000
      6      -0.3602      1.00000
      7       0.8880      1.00000
      8       2.3052      1.00000
      9       2.8418      1.00567
     10       4.7183     -0.00000
     11       5.0850     -0.00000
     12       6.9039     -0.00000
     13       7.4675     -0.00000
     14       7.7788     -0.00000
     15       8.4278     -0.00000
     16       9.3422      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5713      1.00000
      2      -3.6379      1.00000
      3      -2.2572      1.00000
      4      -1.5523      1.00000
      5      -0.7724      1.00000
      6      -0.3602      1.00000
      7       0.8880      1.00000
      8       2.3052      1.00000
      9       2.8418      1.00567
     10       4.7183     -0.00000
     11       5.0850     -0.00000
     12       6.9039     -0.00000
     13       7.4675     -0.00000
     14       7.7788     -0.00000
     15       8.4269     -0.00000
     16       9.3842      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5713      1.00000
      2      -3.6379      1.00000
      3      -2.2572      1.00000
      4      -1.5523      1.00000
      5      -0.7724      1.00000
      6      -0.3602      1.00000
      7       0.8880      1.00000
      8       2.3052      1.00000
      9       2.8418      1.00567
     10       4.7183     -0.00000
     11       5.0850     -0.00000
     12       6.9039     -0.00000
     13       7.4675     -0.00000
     14       7.7788     -0.00000
     15       8.4269     -0.00000
     16       9.4154      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5713      1.00000
      2      -3.6379      1.00000
      3      -2.2572      1.00000
      4      -1.5523      1.00000
      5      -0.7724      1.00000
      6      -0.3602      1.00000
      7       0.8880      1.00000
      8       2.3052      1.00000
      9       2.8418      1.00567
     10       4.7183     -0.00000
     11       5.0850     -0.00000
     12       6.9039     -0.00000
     13       7.4675     -0.00000
     14       7.7788     -0.00000
     15       8.4269     -0.00000
     16       9.3239      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2954      1.00000
      2      -6.3582      1.00000
      3      -4.9607      1.00000
      4      -3.0803      1.00000
      5      -0.6419      1.00000
      6       1.9703      1.00000
      7       4.2546     -0.00000
      8       4.6612     -0.00000
      9       5.2978     -0.00000
     10       5.5624     -0.00000
     11       6.1014     -0.00000
     12       6.5887     -0.00000
     13       7.1205     -0.00000
     14       7.8444     -0.00000
     15       8.4169     -0.00000
     16       8.7221      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2954      1.00000
      2      -6.3582      1.00000
      3      -4.9607      1.00000
      4      -3.0803      1.00000
      5      -0.6419      1.00000
      6       1.9703      1.00000
      7       4.2546     -0.00000
      8       4.6612     -0.00000
      9       5.2978     -0.00000
     10       5.5624     -0.00000
     11       6.1014     -0.00000
     12       6.5887     -0.00000
     13       7.1205     -0.00000
     14       7.8484     -0.00000
     15       8.4164     -0.00000
     16       8.8192      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2954      1.00000
      2      -6.3582      1.00000
      3      -4.9607      1.00000
      4      -3.0803      1.00000
      5      -0.6419      1.00000
      6       1.9703      1.00000
      7       4.2546     -0.00000
      8       4.6612     -0.00000
      9       5.2978     -0.00000
     10       5.5624     -0.00000
     11       6.1014     -0.00000
     12       6.5887     -0.00000
     13       7.1205     -0.00000
     14       7.8437     -0.00000
     15       8.4185     -0.00000
     16       8.6893     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1747      1.00000
      2      -4.2394      1.00000
      3      -2.8481      1.00000
      4      -0.9996      1.00000
      5       0.7530      1.00000
      6       1.2160      1.00000
      7       2.0562      1.00000
      8       3.2244      0.65798
      9       3.6991     -0.00416
     10       4.2630     -0.00000
     11       4.6973     -0.00000
     12       5.1659     -0.00000
     13       6.2312     -0.00000
     14       7.2757     -0.00000
     15       7.6045     -0.00000
     16       7.9704     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1747      1.00000
      2      -4.2394      1.00000
      3      -2.8481      1.00000
      4      -0.9996      1.00000
      5       0.7530      1.00000
      6       1.2160      1.00000
      7       2.0562      1.00000
      8       3.2244      0.65799
      9       3.6991     -0.00416
     10       4.2630     -0.00000
     11       4.6973     -0.00000
     12       5.1659     -0.00000
     13       6.2312     -0.00000
     14       7.2757     -0.00000
     15       7.6044     -0.00000
     16       7.9697     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1747      1.00000
      2      -4.2394      1.00000
      3      -2.8481      1.00000
      4      -0.9996      1.00000
      5       0.7530      1.00000
      6       1.2160      1.00000
      7       2.0562      1.00000
      8       3.2244      0.65799
      9       3.6991     -0.00416
     10       4.2630     -0.00000
     11       4.6973     -0.00000
     12       5.1659     -0.00000
     13       6.2312     -0.00000
     14       7.2757     -0.00000
     15       7.6044     -0.00000
     16       7.9697     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1747      1.00000
      2      -4.2394      1.00000
      3      -2.8481      1.00000
      4      -0.9996      1.00000
      5       0.7530      1.00000
      6       1.2160      1.00000
      7       2.0562      1.00000
      8       3.2244      0.65798
      9       3.6991     -0.00416
     10       4.2630     -0.00000
     11       4.6973     -0.00000
     12       5.1659     -0.00000
     13       6.2312     -0.00000
     14       7.2757     -0.00000
     15       7.6045     -0.00000
     16       7.9697     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1747      1.00000
      2      -4.2394      1.00000
      3      -2.8481      1.00000
      4      -0.9996      1.00000
      5       0.7530      1.00000
      6       1.2160      1.00000
      7       2.0562      1.00000
      8       3.2244      0.65799
      9       3.6991     -0.00416
     10       4.2630     -0.00000
     11       4.6973     -0.00000
     12       5.1659     -0.00000
     13       6.2312     -0.00000
     14       7.2757     -0.00000
     15       7.6044     -0.00000
     16       7.9697     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1747      1.00000
      2      -4.2394      1.00000
      3      -2.8481      1.00000
      4      -0.9996      1.00000
      5       0.7530      1.00000
      6       1.2160      1.00000
      7       2.0562      1.00000
      8       3.2244      0.65799
      9       3.6991     -0.00416
     10       4.2630     -0.00000
     11       4.6973     -0.00000
     12       5.1659     -0.00000
     13       6.2312     -0.00000
     14       7.2757     -0.00000
     15       7.6045     -0.00000
     16       7.9697     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4630      1.00000
      2      -2.4263      1.00000
      3      -1.5388      1.00000
      4      -1.5217      1.00000
      5      -0.4080      1.00000
      6      -0.0028      1.00000
      7       1.5144      1.00000
      8       2.2063      1.00000
      9       3.3363      0.20430
     10       3.6867     -0.00533
     11       4.4253     -0.00000
     12       5.1220     -0.00000
     13       6.0801     -0.00000
     14       6.6754     -0.00000
     15       6.9366     -0.00000
     16       7.6591     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4630      1.00000
      2      -2.4263      1.00000
      3      -1.5388      1.00000
      4      -1.5217      1.00000
      5      -0.4080      1.00000
      6      -0.0028      1.00000
      7       1.5144      1.00000
      8       2.2063      1.00000
      9       3.3363      0.20430
     10       3.6867     -0.00533
     11       4.4253     -0.00000
     12       5.1220     -0.00000
     13       6.0801     -0.00000
     14       6.6754     -0.00000
     15       6.9366     -0.00000
     16       7.6591     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4630      1.00000
      2      -2.4263      1.00000
      3      -1.5388      1.00000
      4      -1.5217      1.00000
      5      -0.4080      1.00000
      6      -0.0028      1.00000
      7       1.5144      1.00000
      8       2.2063      1.00000
      9       3.3363      0.20430
     10       3.6867     -0.00533
     11       4.4253     -0.00000
     12       5.1220     -0.00000
     13       6.0801     -0.00000
     14       6.6754     -0.00000
     15       6.9366     -0.00000
     16       7.6591     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7419      1.00000
      2      -1.8223      1.00000
      3      -0.4859      1.00000
      4       0.2357      1.00000
      5       0.2855      1.00000
      6       0.9040      1.00000
      7       1.1085      1.00000
      8       1.3969      1.00000
      9       2.5411      1.00000
     10       2.5571      1.00000
     11       4.4348     -0.00000
     12       4.4448     -0.00000
     13       5.0644     -0.00000
     14       6.4655     -0.00000
     15       6.9810     -0.00000
     16       7.0002     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7419      1.00000
      2      -1.8223      1.00000
      3      -0.4859      1.00000
      4       0.2357      1.00000
      5       0.2855      1.00000
      6       0.9040      1.00000
      7       1.1085      1.00000
      8       1.3969      1.00000
      9       2.5411      1.00000
     10       2.5571      1.00000
     11       4.4348     -0.00000
     12       4.4448     -0.00000
     13       5.0644     -0.00000
     14       6.4655     -0.00000
     15       6.9810     -0.00000
     16       7.0002     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7419      1.00000
      2      -1.8223      1.00000
      3      -0.4859      1.00000
      4       0.2357      1.00000
      5       0.2855      1.00000
      6       0.9040      1.00000
      7       1.1085      1.00000
      8       1.3969      1.00000
      9       2.5411      1.00000
     10       2.5571      1.00000
     11       4.4348     -0.00000
     12       4.4448     -0.00000
     13       5.0644     -0.00000
     14       6.4655     -0.00000
     15       6.9810     -0.00000
     16       7.0002     -0.00000
 Fermi energy:         3.2636748316

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9083      1.00000
      2      -9.9750      1.00000
      3      -8.5894      1.00000
      4      -6.7273      1.00000
      5      -4.3182      1.00000
      6      -1.5575      1.00000
      7       1.6387      1.00000
      8       4.6383     -0.00000
      9       5.3933     -0.00000
     10       7.9230     -0.00000
     11       7.9900     -0.00000
     12      11.8897      0.00000
     13      12.1894      0.00000
     14      16.0557      0.00000
     15      16.1477      0.00000
     16      16.7478      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6079      1.00000
      2      -9.6742      1.00000
      3      -8.2873      1.00000
      4      -6.4226      1.00000
      5      -4.0067      1.00000
      6      -1.2532      1.00000
      7       1.9474      1.00000
      8       4.9017     -0.00000
      9       5.6445     -0.00000
     10       8.1639     -0.00000
     11       8.2269     -0.00000
     12      12.0201      0.00000
     13      12.2854      0.00000
     14      12.4744      0.00000
     15      13.2486      0.00000
     16      14.1535      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6079      1.00000
      2      -9.6742      1.00000
      3      -8.2873      1.00000
      4      -6.4226      1.00000
      5      -4.0067      1.00000
      6      -1.2532      1.00000
      7       1.9474      1.00000
      8       4.9017     -0.00000
      9       5.6445     -0.00000
     10       8.1639     -0.00000
     11       8.2269     -0.00000
     12      12.0201      0.00000
     13      12.2854      0.00000
     14      12.4744      0.00000
     15      13.2483      0.00000
     16      14.0029      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6079      1.00000
      2      -9.6742      1.00000
      3      -8.2873      1.00000
      4      -6.4226      1.00000
      5      -4.0067      1.00000
      6      -1.2532      1.00000
      7       1.9474      1.00000
      8       4.9017     -0.00000
      9       5.6445     -0.00000
     10       8.1639     -0.00000
     11       8.2269     -0.00000
     12      12.0201      0.00000
     13      12.2855      0.00000
     14      12.4744      0.00000
     15      13.2489      0.00000
     16      14.1263      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7062      1.00000
      2      -8.7714      1.00000
      3      -7.3807      1.00000
      4      -5.5091      1.00000
      5      -3.0752      1.00000
      6      -0.3444      1.00000
      7       2.8388      1.00533
      8       5.6405     -0.00000
      9       6.3816     -0.00000
     10       7.9912     -0.00000
     11       8.7540      0.00000
     12       8.9124      0.00000
     13       9.3292      0.00000
     14      10.0728      0.00000
     15      11.6179      0.00000
     16      12.5366      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7062      1.00000
      2      -8.7714      1.00000
      3      -7.3807      1.00000
      4      -5.5091      1.00000
      5      -3.0752      1.00000
      6      -0.3444      1.00000
      7       2.8388      1.00533
      8       5.6405     -0.00000
      9       6.3816     -0.00000
     10       7.9912     -0.00000
     11       8.7540      0.00000
     12       8.9124      0.00000
     13       9.3292      0.00000
     14      10.0728      0.00000
     15      11.5844      0.00000
     16      12.7103      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7062      1.00000
      2      -8.7714      1.00000
      3      -7.3807      1.00000
      4      -5.5091      1.00000
      5      -3.0752      1.00000
      6      -0.3444      1.00000
      7       2.8388      1.00533
      8       5.6405     -0.00000
      9       6.3816     -0.00000
     10       7.9912     -0.00000
     11       8.7540      0.00000
     12       8.9124      0.00000
     13       9.3292      0.00000
     14      10.0728      0.00000
     15      11.5847      0.00000
     16      12.4037      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2014      1.00000
      2      -7.2647      1.00000
      3      -5.8684      1.00000
      4      -3.9892      1.00000
      5      -1.5432      1.00000
      6       1.1214      1.00000
      7       3.5515     -0.02978
      8       4.4300     -0.00000
      9       5.0270     -0.00000
     10       6.0797     -0.00000
     11       7.0972     -0.00000
     12       7.6695     -0.00000
     13       7.8332     -0.00000
     14       9.7694      0.00000
     15      10.1286      0.00000
     16      10.3731      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2014      1.00000
      2      -7.2647      1.00000
      3      -5.8684      1.00000
      4      -3.9892      1.00000
      5      -1.5432      1.00000
      6       1.1214      1.00000
      7       3.5515     -0.02978
      8       4.4300     -0.00000
      9       5.0270     -0.00000
     10       6.0797     -0.00000
     11       7.0972     -0.00000
     12       7.6695     -0.00000
     13       7.8332     -0.00000
     14       9.7694      0.00000
     15      10.1285      0.00000
     16      10.3730      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2014      1.00000
      2      -7.2647      1.00000
      3      -5.8684      1.00000
      4      -3.9892      1.00000
      5      -1.5432      1.00000
      6       1.1214      1.00000
      7       3.5515     -0.02978
      8       4.4300     -0.00000
      9       5.0270     -0.00000
     10       6.0797     -0.00000
     11       7.0972     -0.00000
     12       7.6695     -0.00000
     13       7.8332     -0.00000
     14       9.7694      0.00000
     15      10.1286      0.00000
     16      10.3732      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0876      1.00000
      2      -5.1501      1.00000
      3      -3.7525      1.00000
      4      -1.8924      1.00000
      5      -0.1411      1.00000
      6       0.3516      1.00000
      7       1.2089      1.00000
      8       2.4642      1.00000
      9       3.3997      0.04515
     10       4.2114     -0.00000
     11       6.2501     -0.00000
     12       6.5865     -0.00000
     13       8.6123     -0.00000
     14       9.0313      0.00000
     15       9.4023      0.00000
     16      10.5607      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0876      1.00000
      2      -5.1501      1.00000
      3      -3.7525      1.00000
      4      -1.8924      1.00000
      5      -0.1411      1.00000
      6       0.3516      1.00000
      7       1.2089      1.00000
      8       2.4642      1.00000
      9       3.3997      0.04515
     10       4.2114     -0.00000
     11       6.2501     -0.00000
     12       6.5865     -0.00000
     13       8.6123     -0.00000
     14       9.0313      0.00000
     15       9.4023      0.00000
     16      10.6599      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0876      1.00000
      2      -5.1501      1.00000
      3      -3.7525      1.00000
      4      -1.8924      1.00000
      5      -0.1411      1.00000
      6       0.3516      1.00000
      7       1.2089      1.00000
      8       2.4642      1.00000
      9       3.3997      0.04515
     10       4.2114     -0.00000
     11       6.2501     -0.00000
     12       6.5865     -0.00000
     13       8.6123     -0.00000
     14       9.0313      0.00000
     15       9.4023      0.00000
     16      10.5343      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3782      1.00000
      2      -3.3460      1.00000
      3      -2.4441      1.00000
      4      -2.4343      1.00000
      5      -1.2913      1.00000
      6      -0.8848      1.00000
      7       0.6560      1.00000
      8       1.3693      1.00000
      9       3.4027      0.04054
     10       3.5111     -0.03539
     11       5.7056     -0.00000
     12       6.0387     -0.00000
     13       8.4095     -0.00000
     14       8.8756      0.00000
     15      10.4397      0.00000
     16      10.8419      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3782      1.00000
      2      -3.3460      1.00000
      3      -2.4441      1.00000
      4      -2.4343      1.00000
      5      -1.2913      1.00000
      6      -0.8848      1.00000
      7       0.6560      1.00000
      8       1.3693      1.00000
      9       3.4027      0.04054
     10       3.5111     -0.03539
     11       5.7056     -0.00000
     12       6.0387     -0.00000
     13       8.4095     -0.00000
     14       8.8756      0.00000
     15      10.3010      0.00000
     16      10.5751      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3782      1.00000
      2      -3.3460      1.00000
      3      -2.4441      1.00000
      4      -2.4343      1.00000
      5      -1.2913      1.00000
      6      -0.8848      1.00000
      7       0.6560      1.00000
      8       1.3693      1.00000
      9       3.4027      0.04054
     10       3.5111     -0.03539
     11       5.7056     -0.00000
     12       6.0387     -0.00000
     13       8.4095     -0.00000
     14       8.8756      0.00000
     15      10.3124      0.00000
     16      10.5720      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0068      1.00000
      2      -9.0724      1.00000
      3      -7.6830      1.00000
      4      -5.8136      1.00000
      5      -3.3851      1.00000
      6      -0.6464      1.00000
      7       2.5494      1.00000
      8       5.4127     -0.00000
      9       6.1422     -0.00000
     10       8.6106     -0.00000
     11       8.6345     -0.00000
     12      10.4675      0.00000
     13      10.5208      0.00000
     14      11.0204      0.00000
     15      11.1844      0.00000
     16      12.0678      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0068      1.00000
      2      -9.0724      1.00000
      3      -7.6830      1.00000
      4      -5.8136      1.00000
      5      -3.3851      1.00000
      6      -0.6464      1.00000
      7       2.5494      1.00000
      8       5.4127     -0.00000
      9       6.1422     -0.00000
     10       8.6106     -0.00000
     11       8.6345     -0.00000
     12      10.4677      0.00000
     13      10.5208      0.00000
     14      11.0204      0.00000
     15      11.1849      0.00000
     16      12.0589      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0068      1.00000
      2      -9.0724      1.00000
      3      -7.6830      1.00000
      4      -5.8136      1.00000
      5      -3.3851      1.00000
      6      -0.6464      1.00000
      7       2.5494      1.00000
      8       5.4127     -0.00000
      9       6.1422     -0.00000
     10       8.6106     -0.00000
     11       8.6345     -0.00000
     12      10.4675      0.00000
     13      10.5208      0.00000
     14      11.0204      0.00000
     15      11.1840      0.00000
     16      12.1182      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.8677      1.00000
      3      -6.4736      1.00000
      4      -4.5965      1.00000
      5      -2.1511      1.00000
      6       0.5517      1.00000
      7       3.6513     -0.00957
      8       5.8477     -0.00000
      9       6.7042     -0.00000
     10       7.0471     -0.00000
     11       7.2115     -0.00000
     12       8.2204     -0.00000
     13       8.7888      0.00000
     14       9.3864      0.00000
     15       9.7988      0.00000
     16       9.9655      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.8677      1.00000
      3      -6.4736      1.00000
      4      -4.5965      1.00000
      5      -2.1511      1.00000
      6       0.5517      1.00000
      7       3.6513     -0.00957
      8       5.8477     -0.00000
      9       6.7042     -0.00000
     10       7.0471     -0.00000
     11       7.2115     -0.00000
     12       8.2204     -0.00000
     13       8.7890      0.00000
     14       9.3904      0.00000
     15       9.8013      0.00000
     16       9.9653      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.8677      1.00000
      3      -6.4736      1.00000
      4      -4.5965      1.00000
      5      -2.1511      1.00000
      6       0.5517      1.00000
      7       3.6513     -0.00957
      8       5.8477     -0.00000
      9       6.7042     -0.00000
     10       7.0471     -0.00000
     11       7.2115     -0.00000
     12       8.2204     -0.00000
     13       8.7887      0.00000
     14       9.4024      0.00000
     15       9.8016      0.00000
     16       9.9654      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.8677      1.00000
      3      -6.4736      1.00000
      4      -4.5965      1.00000
      5      -2.1511      1.00000
      6       0.5517      1.00000
      7       3.6513     -0.00957
      8       5.8477     -0.00000
      9       6.7042     -0.00000
     10       7.0471     -0.00000
     11       7.2115     -0.00000
     12       8.2204     -0.00000
     13       8.7903      0.00000
     14       9.3910      0.00000
     15       9.8006      0.00000
     16       9.9699      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.8677      1.00000
      3      -6.4736      1.00000
      4      -4.5965      1.00000
      5      -2.1511      1.00000
      6       0.5517      1.00000
      7       3.6513     -0.00957
      8       5.8477     -0.00000
      9       6.7042     -0.00000
     10       7.0471     -0.00000
     11       7.2115     -0.00000
     12       8.2204     -0.00000
     13       8.7888      0.00000
     14       9.3861      0.00000
     15       9.7930      0.00000
     16       9.9670      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.8677      1.00000
      3      -6.4736      1.00000
      4      -4.5965      1.00000
      5      -2.1511      1.00000
      6       0.5517      1.00000
      7       3.6513     -0.00957
      8       5.8477     -0.00000
      9       6.7042     -0.00000
     10       7.0471     -0.00000
     11       7.2115     -0.00000
     12       8.2204     -0.00000
     13       8.7887      0.00000
     14       9.3924      0.00000
     15       9.8070      0.00000
     16       9.9597      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9940      1.00000
      2      -6.0565      1.00000
      3      -4.6582      1.00000
      4      -2.7803      1.00000
      5      -0.3656      1.00000
      6       1.7991      1.00000
      7       2.4500      1.00000
      8       3.2250      0.65562
      9       4.4287     -0.00000
     10       5.5105     -0.00000
     11       6.1273     -0.00000
     12       7.4645     -0.00000
     13       8.0991     -0.00000
     14       8.3954     -0.00000
     15       8.7096     -0.00000
     16       8.9220      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9940      1.00000
      2      -6.0565      1.00000
      3      -4.6582      1.00000
      4      -2.7803      1.00000
      5      -0.3656      1.00000
      6       1.7991      1.00000
      7       2.4500      1.00000
      8       3.2250      0.65561
      9       4.4287     -0.00000
     10       5.5105     -0.00000
     11       6.1273     -0.00000
     12       7.4645     -0.00000
     13       8.0991     -0.00000
     14       8.3953     -0.00000
     15       8.7098     -0.00000
     16       8.9222      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9940      1.00000
      2      -6.0565      1.00000
      3      -4.6582      1.00000
      4      -2.7803      1.00000
      5      -0.3656      1.00000
      6       1.7991      1.00000
      7       2.4500      1.00000
      8       3.2250      0.65562
      9       4.4287     -0.00000
     10       5.5105     -0.00000
     11       6.1273     -0.00000
     12       7.4645     -0.00000
     13       8.0991     -0.00000
     14       8.3956     -0.00000
     15       8.7096     -0.00000
     16       8.9222      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9940      1.00000
      2      -6.0565      1.00000
      3      -4.6582      1.00000
      4      -2.7803      1.00000
      5      -0.3656      1.00000
      6       1.7991      1.00000
      7       2.4500      1.00000
      8       3.2250      0.65562
      9       4.4287     -0.00000
     10       5.5105     -0.00000
     11       6.1273     -0.00000
     12       7.4645     -0.00000
     13       8.0991     -0.00000
     14       8.3954     -0.00000
     15       8.7096     -0.00000
     16       8.9226      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9940      1.00000
      2      -6.0565      1.00000
      3      -4.6582      1.00000
      4      -2.7803      1.00000
      5      -0.3656      1.00000
      6       1.7991      1.00000
      7       2.4500      1.00000
      8       3.2250      0.65562
      9       4.4287     -0.00000
     10       5.5105     -0.00000
     11       6.1273     -0.00000
     12       7.4645     -0.00000
     13       8.0991     -0.00000
     14       8.3954     -0.00000
     15       8.7095     -0.00000
     16       8.9221      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9940      1.00000
      2      -6.0565      1.00000
      3      -4.6582      1.00000
      4      -2.7803      1.00000
      5      -0.3656      1.00000
      6       1.7991      1.00000
      7       2.4500      1.00000
      8       3.2250      0.65561
      9       4.4287     -0.00000
     10       5.5105     -0.00000
     11       6.1273     -0.00000
     12       7.4645     -0.00000
     13       8.0991     -0.00000
     14       8.3956     -0.00000
     15       8.7096     -0.00000
     16       8.9247      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5713      1.00000
      2      -3.6379      1.00000
      3      -2.2572      1.00000
      4      -1.5523      1.00000
      5      -0.7724      1.00000
      6      -0.3602      1.00000
      7       0.8879      1.00000
      8       2.3052      1.00000
      9       2.8418      1.00567
     10       4.7183     -0.00000
     11       5.0850     -0.00000
     12       6.9039     -0.00000
     13       7.4675     -0.00000
     14       7.7788     -0.00000
     15       8.4269     -0.00000
     16       9.3341      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5713      1.00000
      2      -3.6379      1.00000
      3      -2.2572      1.00000
      4      -1.5523      1.00000
      5      -0.7724      1.00000
      6      -0.3602      1.00000
      7       0.8879      1.00000
      8       2.3052      1.00000
      9       2.8418      1.00567
     10       4.7183     -0.00000
     11       5.0850     -0.00000
     12       6.9039     -0.00000
     13       7.4675     -0.00000
     14       7.7788     -0.00000
     15       8.4269     -0.00000
     16       9.3552      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5713      1.00000
      2      -3.6379      1.00000
      3      -2.2572      1.00000
      4      -1.5523      1.00000
      5      -0.7724      1.00000
      6      -0.3602      1.00000
      7       0.8879      1.00000
      8       2.3052      1.00000
      9       2.8418      1.00567
     10       4.7183     -0.00000
     11       5.0850     -0.00000
     12       6.9039     -0.00000
     13       7.4675     -0.00000
     14       7.7788     -0.00000
     15       8.4270     -0.00000
     16       9.3567      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5713      1.00000
      2      -3.6379      1.00000
      3      -2.2572      1.00000
      4      -1.5523      1.00000
      5      -0.7724      1.00000
      6      -0.3602      1.00000
      7       0.8879      1.00000
      8       2.3052      1.00000
      9       2.8418      1.00567
     10       4.7183     -0.00000
     11       5.0850     -0.00000
     12       6.9039     -0.00000
     13       7.4675     -0.00000
     14       7.7788     -0.00000
     15       8.4269     -0.00000
     16       9.3240      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5713      1.00000
      2      -3.6379      1.00000
      3      -2.2572      1.00000
      4      -1.5523      1.00000
      5      -0.7724      1.00000
      6      -0.3602      1.00000
      7       0.8879      1.00000
      8       2.3052      1.00000
      9       2.8418      1.00567
     10       4.7183     -0.00000
     11       5.0850     -0.00000
     12       6.9039     -0.00000
     13       7.4675     -0.00000
     14       7.7788     -0.00000
     15       8.4269     -0.00000
     16       9.3229      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5713      1.00000
      2      -3.6379      1.00000
      3      -2.2572      1.00000
      4      -1.5523      1.00000
      5      -0.7724      1.00000
      6      -0.3602      1.00000
      7       0.8879      1.00000
      8       2.3052      1.00000
      9       2.8418      1.00567
     10       4.7183     -0.00000
     11       5.0850     -0.00000
     12       6.9039     -0.00000
     13       7.4675     -0.00000
     14       7.7788     -0.00000
     15       8.4270     -0.00000
     16       9.3406      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2954      1.00000
      2      -6.3582      1.00000
      3      -4.9607      1.00000
      4      -3.0803      1.00000
      5      -0.6419      1.00000
      6       1.9703      1.00000
      7       4.2546     -0.00000
      8       4.6612     -0.00000
      9       5.2977     -0.00000
     10       5.5624     -0.00000
     11       6.1014     -0.00000
     12       6.5887     -0.00000
     13       7.1205     -0.00000
     14       7.8465     -0.00000
     15       8.4178     -0.00000
     16       8.8241      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2954      1.00000
      2      -6.3582      1.00000
      3      -4.9607      1.00000
      4      -3.0803      1.00000
      5      -0.6419      1.00000
      6       1.9703      1.00000
      7       4.2546     -0.00000
      8       4.6612     -0.00000
      9       5.2977     -0.00000
     10       5.5624     -0.00000
     11       6.1014     -0.00000
     12       6.5887     -0.00000
     13       7.1205     -0.00000
     14       7.8447     -0.00000
     15       8.4167     -0.00000
     16       8.7158     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2954      1.00000
      2      -6.3582      1.00000
      3      -4.9607      1.00000
      4      -3.0803      1.00000
      5      -0.6419      1.00000
      6       1.9703      1.00000
      7       4.2546     -0.00000
      8       4.6612     -0.00000
      9       5.2977     -0.00000
     10       5.5624     -0.00000
     11       6.1014     -0.00000
     12       6.5887     -0.00000
     13       7.1205     -0.00000
     14       7.8458     -0.00000
     15       8.4163     -0.00000
     16       8.8648      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1747      1.00000
      2      -4.2394      1.00000
      3      -2.8481      1.00000
      4      -0.9996      1.00000
      5       0.7530      1.00000
      6       1.2160      1.00000
      7       2.0562      1.00000
      8       3.2244      0.65804
      9       3.6991     -0.00416
     10       4.2630     -0.00000
     11       4.6973     -0.00000
     12       5.1659     -0.00000
     13       6.2312     -0.00000
     14       7.2757     -0.00000
     15       7.6044     -0.00000
     16       7.9697     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1747      1.00000
      2      -4.2394      1.00000
      3      -2.8481      1.00000
      4      -0.9996      1.00000
      5       0.7530      1.00000
      6       1.2160      1.00000
      7       2.0562      1.00000
      8       3.2244      0.65803
      9       3.6991     -0.00416
     10       4.2630     -0.00000
     11       4.6973     -0.00000
     12       5.1659     -0.00000
     13       6.2312     -0.00000
     14       7.2757     -0.00000
     15       7.6045     -0.00000
     16       7.9697     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1747      1.00000
      2      -4.2394      1.00000
      3      -2.8481      1.00000
      4      -0.9996      1.00000
      5       0.7530      1.00000
      6       1.2160      1.00000
      7       2.0562      1.00000
      8       3.2244      0.65803
      9       3.6991     -0.00416
     10       4.2630     -0.00000
     11       4.6973     -0.00000
     12       5.1659     -0.00000
     13       6.2312     -0.00000
     14       7.2757     -0.00000
     15       7.6044     -0.00000
     16       7.9697     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1747      1.00000
      2      -4.2394      1.00000
      3      -2.8481      1.00000
      4      -0.9996      1.00000
      5       0.7530      1.00000
      6       1.2160      1.00000
      7       2.0562      1.00000
      8       3.2244      0.65804
      9       3.6991     -0.00416
     10       4.2630     -0.00000
     11       4.6973     -0.00000
     12       5.1659     -0.00000
     13       6.2312     -0.00000
     14       7.2757     -0.00000
     15       7.6044     -0.00000
     16       7.9697     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1747      1.00000
      2      -4.2394      1.00000
      3      -2.8481      1.00000
      4      -0.9996      1.00000
      5       0.7530      1.00000
      6       1.2160      1.00000
      7       2.0562      1.00000
      8       3.2244      0.65804
      9       3.6991     -0.00416
     10       4.2630     -0.00000
     11       4.6973     -0.00000
     12       5.1659     -0.00000
     13       6.2312     -0.00000
     14       7.2757     -0.00000
     15       7.6044     -0.00000
     16       7.9697     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1747      1.00000
      2      -4.2394      1.00000
      3      -2.8481      1.00000
      4      -0.9996      1.00000
      5       0.7530      1.00000
      6       1.2160      1.00000
      7       2.0562      1.00000
      8       3.2244      0.65803
      9       3.6991     -0.00416
     10       4.2630     -0.00000
     11       4.6973     -0.00000
     12       5.1659     -0.00000
     13       6.2312     -0.00000
     14       7.2757     -0.00000
     15       7.6044     -0.00000
     16       7.9697     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4630      1.00000
      2      -2.4263      1.00000
      3      -1.5388      1.00000
      4      -1.5217      1.00000
      5      -0.4080      1.00000
      6      -0.0028      1.00000
      7       1.5144      1.00000
      8       2.2063      1.00000
      9       3.3363      0.20433
     10       3.6867     -0.00533
     11       4.4253     -0.00000
     12       5.1220     -0.00000
     13       6.0801     -0.00000
     14       6.6754     -0.00000
     15       6.9366     -0.00000
     16       7.6591     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4630      1.00000
      2      -2.4263      1.00000
      3      -1.5388      1.00000
      4      -1.5217      1.00000
      5      -0.4080      1.00000
      6      -0.0028      1.00000
      7       1.5144      1.00000
      8       2.2063      1.00000
      9       3.3363      0.20433
     10       3.6867     -0.00533
     11       4.4253     -0.00000
     12       5.1220     -0.00000
     13       6.0801     -0.00000
     14       6.6754     -0.00000
     15       6.9366     -0.00000
     16       7.6592     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4630      1.00000
      2      -2.4263      1.00000
      3      -1.5388      1.00000
      4      -1.5217      1.00000
      5      -0.4080      1.00000
      6      -0.0028      1.00000
      7       1.5144      1.00000
      8       2.2063      1.00000
      9       3.3363      0.20433
     10       3.6867     -0.00533
     11       4.4253     -0.00000
     12       5.1220     -0.00000
     13       6.0801     -0.00000
     14       6.6754     -0.00000
     15       6.9366     -0.00000
     16       7.6591     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7419      1.00000
      2      -1.8223      1.00000
      3      -0.4859      1.00000
      4       0.2357      1.00000
      5       0.2855      1.00000
      6       0.9040      1.00000
      7       1.1085      1.00000
      8       1.3969      1.00000
      9       2.5410      1.00000
     10       2.5571      1.00000
     11       4.4347     -0.00000
     12       4.4447     -0.00000
     13       5.0644     -0.00000
     14       6.4655     -0.00000
     15       6.9810     -0.00000
     16       7.0002     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7419      1.00000
      2      -1.8223      1.00000
      3      -0.4859      1.00000
      4       0.2357      1.00000
      5       0.2855      1.00000
      6       0.9040      1.00000
      7       1.1085      1.00000
      8       1.3969      1.00000
      9       2.5410      1.00000
     10       2.5571      1.00000
     11       4.4347     -0.00000
     12       4.4447     -0.00000
     13       5.0644     -0.00000
     14       6.4655     -0.00000
     15       6.9810     -0.00000
     16       7.0002     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7419      1.00000
      2      -1.8223      1.00000
      3      -0.4859      1.00000
      4       0.2357      1.00000
      5       0.2855      1.00000
      6       0.9040      1.00000
      7       1.1085      1.00000
      8       1.3969      1.00000
      9       2.5410      1.00000
     10       2.5571      1.00000
     11       4.4347     -0.00000
     12       4.4447     -0.00000
     13       5.0644     -0.00000
     14       6.4655     -0.00000
     15       6.9810     -0.00000
     16       7.0002     -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
  8.062  13.762  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.762  23.486  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.762  23.486   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.568 -62.784   0.000  -0.048   0.000  -0.000  -0.027  -0.000
-62.784  33.529  -0.000   0.017  -0.000   0.000   0.016   0.000
  0.000  -0.000   2.100  -0.000  -0.000  -0.326   0.000   0.000
 -0.048   0.017  -0.000   1.630  -0.000   0.000  -0.251  -0.000
  0.000  -0.000  -0.000  -0.000   2.100   0.000   0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.027   0.016   0.000  -0.251   0.000  -0.000   0.039  -0.000
 -0.000   0.000   0.000  -0.000  -0.326  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.8907: real time    203.3115
    FORNL :  cpu time      0.4505: real time      0.4555
    FORCOR:  cpu time      1.9559: real time      1.9667
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.135E-05 0.284E-05 0.182E+03   0.406E-13 0.292E-13 -.181E+03   0.886E-06 -.319E-05 -.126E+01
   0.332E-05 -.361E-06 0.911E+02   0.348E-14 0.355E-14 -.912E+02   -.389E-05 0.757E-06 0.881E-01
   0.818E-05 0.692E-05 -.418E+00   -.137E-12 -.841E-13 0.406E+00   -.872E-05 -.648E-05 0.338E-01
   0.300E-05 -.562E-05 -.916E+02   0.128E-12 0.831E-13 0.916E+02   -.552E-05 0.640E-05 -.151E-01
   0.160E-05 -.104E-04 -.181E+03   -.445E-13 -.286E-13 0.180E+03   -.824E-06 0.109E-04 0.115E+01
 -----------------------------------------------------------------------------------------------
   0.164E-04 -.661E-05 -.288E-02   -.971E-14 0.313E-14 0.568E-13   -.181E-04 0.837E-05 0.107E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.104983
      0.00000      0.00000      2.34303        -0.000000      0.000000      0.005994
      1.42873      0.82488      4.67125         0.000000      0.000000      0.020681
      2.85746      1.64976      7.00570        -0.000002      0.000000      0.036460
      0.00000      0.00000      9.37152         0.000002      0.000000      0.041848
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000002     -0.002324


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89749205 eV

  energy  without entropy=      -13.88793749  energy(sigma->0) =      -13.89430719
 
 d Force = 0.2129872E-03[ 0.213E-03, 0.213E-03]  d Energy = 0.2125797E-03 0.408E-06
 d Force = 0.6079642E+00[ 0.608E+00, 0.608E+00]  d Ewald  = 0.6079642E+00-0.408E-08


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


    POTLOK:  cpu time      1.9605: real time      1.9713


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.171E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7235
 eigenvalue spectrum of G is  0.7235


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


    WAVPRE:  cpu time      0.0060: real time      0.0630
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0669: real time      0.0672
    POTLOK:  cpu time      1.9637: real time      1.9750
    EDDIAG:  cpu time    277.5921: real time    279.8542
    CHARGE:  cpu time      0.2013: real time      0.2029
 writing wavefunctions
     LOOP+:  cpu time   2726.2366: real time   2748.8140


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


    POTLOK:  cpu time      0.7331: real time      0.7388
    SETDIJ:  cpu time      1.2356: real time      1.2412
    TRIAL :  cpu time    277.7460: real time    280.0608
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    279.9258: real time    282.2543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2233666E-02  (-0.5595379E-03)
 number of electron      15.0000000 magnetization      -0.0000144
 augmentation part       -0.0023237 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.50064908
  -Hartree energ DENC   =      -699.66772198
  -exchange      EXHF   =        33.25434156
  -V(xc)+E(xc)   XCENC  =       -83.54998229
  PAW double counting   =    102786.28085298  -102685.32711154
  entropy T*S    EENTRO =        -0.00994594
  eigenvalues    EBANDS =       -34.95770365
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89525292 eV

  energy without entropy =      -13.88530698  energy(sigma->0) =      -13.89193761
  exchange ACFDT corr.  =        -0.01025546  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7296
    SETDIJ:  cpu time      1.2424: real time      1.2476
    TRIAL :  cpu time    278.6881: real time    281.0036
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    280.8587: real time    283.1871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4733622E-03  (-0.5381526E-03)
 number of electron      15.0000000 magnetization      -0.0000143
 augmentation part       -0.0023151 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.50064908
  -Hartree energ DENC   =      -699.49726314
  -exchange      EXHF   =        33.25431850
  -V(xc)+E(xc)   XCENC  =       -83.55005580
  PAW double counting   =    102790.60203182  -102689.64830665
  entropy T*S    EENTRO =        -0.00994070
  eigenvalues    EBANDS =       -35.12853840
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89572628 eV

  energy without entropy =      -13.88578559  energy(sigma->0) =      -13.89241272
  exchange ACFDT corr.  =        -0.01023039  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7273
    SETDIJ:  cpu time      1.2340: real time      1.2394
    TRIAL :  cpu time    278.3445: real time    280.6390
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2015: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    280.5051: real time    282.8122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4587043E-03  (-0.3794534E-03)
 number of electron      15.0000000 magnetization      -0.0000143
 augmentation part       -0.0023060 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.50064908
  -Hartree energ DENC   =      -699.45400559
  -exchange      EXHF   =        33.25469209
  -V(xc)+E(xc)   XCENC  =       -83.54999361
  PAW double counting   =    102793.72804091  -102692.77428295
  entropy T*S    EENTRO =        -0.00994706
  eigenvalues    EBANDS =       -35.17272847
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89618499 eV

  energy without entropy =      -13.88623792  energy(sigma->0) =      -13.89286930
  exchange ACFDT corr.  =        -0.01021925  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7279
    SETDIJ:  cpu time      1.2332: real time      1.2388
    TRIAL :  cpu time    278.3881: real time    280.6940
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2013: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    280.5483: real time    282.8670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3087815E-03  (-0.2075124E-03)
 number of electron      15.0000000 magnetization      -0.0000143
 augmentation part       -0.0022981 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.50064908
  -Hartree energ DENC   =      -699.53688389
  -exchange      EXHF   =        33.25530756
  -V(xc)+E(xc)   XCENC  =       -83.54982455
  PAW double counting   =    102794.73384495  -102693.78003984
  entropy T*S    EENTRO =        -0.00994968
  eigenvalues    EBANDS =       -35.09098428
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89649377 eV

  energy without entropy =      -13.88654409  energy(sigma->0) =      -13.89317721
  exchange ACFDT corr.  =        -0.01022529  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7208: real time      0.7284
    SETDIJ:  cpu time      1.2324: real time      1.2376
    TRIAL :  cpu time    278.3438: real time    280.6278
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2018: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    280.5022: real time    282.8006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1650121E-03  (-0.1060907E-03)
 number of electron      15.0000000 magnetization      -0.0000143
 augmentation part       -0.0022912 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.50064908
  -Hartree energ DENC   =      -699.58605682
  -exchange      EXHF   =        33.25572421
  -V(xc)+E(xc)   XCENC  =       -83.54970827
  PAW double counting   =    102796.58960679  -102695.63575275
  entropy T*S    EENTRO =        -0.00994370
  eigenvalues    EBANDS =       -35.04255558
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89665878 eV

  energy without entropy =      -13.88671509  energy(sigma->0) =      -13.89334422
  exchange ACFDT corr.  =        -0.01022836  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7275
    SETDIJ:  cpu time      1.2326: real time      1.2379
    TRIAL :  cpu time    278.8769: real time    281.1764
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2022: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    281.0372: real time    283.3492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8501603E-04  (-0.5617631E-04)
 number of electron      15.0000000 magnetization      -0.0000144
 augmentation part       -0.0022848 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.50064908
  -Hartree energ DENC   =      -699.56002069
  -exchange      EXHF   =        33.25584067
  -V(xc)+E(xc)   XCENC  =       -83.54968248
  PAW double counting   =    102800.61614103  -102699.66230142
  entropy T*S    EENTRO =        -0.00993776
  eigenvalues    EBANDS =       -35.06881054
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89674380 eV

  energy without entropy =      -13.88680604  energy(sigma->0) =      -13.89343121
  exchange ACFDT corr.  =        -0.01022151  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7278
    SETDIJ:  cpu time      1.2315: real time      1.2368
    TRIAL :  cpu time    278.8931: real time    281.1896
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2010: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    281.0514: real time    283.3603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4491424E-04  (-0.3292728E-04)
 number of electron      15.0000000 magnetization      -0.0000144
 augmentation part       -0.0022791 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.50064908
  -Hartree energ DENC   =      -699.53256881
  -exchange      EXHF   =        33.25587043
  -V(xc)+E(xc)   XCENC  =       -83.54967453
  PAW double counting   =    102804.92006102  -102703.96624756
  entropy T*S    EENTRO =        -0.00993726
  eigenvalues    EBANDS =       -35.09632485
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89678871 eV

  energy without entropy =      -13.88685146  energy(sigma->0) =      -13.89347629
  exchange ACFDT corr.  =        -0.01021497  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7275
    SETDIJ:  cpu time      1.2346: real time      1.2398
    TRIAL :  cpu time    278.2243: real time    280.5189
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    280.3860: real time    282.6932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2769633E-04  (-0.2161502E-04)
 number of electron      15.0000000 magnetization      -0.0000144
 augmentation part       -0.0022746 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.50064908
  -Hartree energ DENC   =      -699.54289634
  -exchange      EXHF   =        33.25594515
  -V(xc)+E(xc)   XCENC  =       -83.54964307
  PAW double counting   =    102807.76825887  -102706.81445501
  entropy T*S    EENTRO =        -0.00993878
  eigenvalues    EBANDS =       -35.08612208
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89681641 eV

  energy without entropy =      -13.88687763  energy(sigma->0) =      -13.89350348
  exchange ACFDT corr.  =        -0.01021481  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7275
    SETDIJ:  cpu time      1.2327: real time      1.2379
    TRIAL :  cpu time    279.2908: real time    281.5932
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2012: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    281.4503: real time    283.7649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1820728E-04  (-0.1418477E-04)
 number of electron      15.0000000 magnetization      -0.0000145
 augmentation part       -0.0022711 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.50064908
  -Hartree energ DENC   =      -699.56175145
  -exchange      EXHF   =        33.25601744
  -V(xc)+E(xc)   XCENC  =       -83.54961262
  PAW double counting   =    102809.34590607  -102708.39207500
  entropy T*S    EENTRO =        -0.00993894
  eigenvalues    EBANDS =       -35.06741359
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89683462 eV

  energy without entropy =      -13.88689568  energy(sigma->0) =      -13.89352164
  exchange ACFDT corr.  =        -0.01021654  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7278
    SETDIJ:  cpu time      1.2325: real time      1.2378
    TRIAL :  cpu time    278.4325: real time    280.7314
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    280.5925: real time    282.9038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1214072E-04  (-0.9104419E-05)
 number of electron      15.0000000 magnetization      -0.0000145
 augmentation part       -0.0022677 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.50064908
  -Hartree energ DENC   =      -699.56196688
  -exchange      EXHF   =        33.25603627
  -V(xc)+E(xc)   XCENC  =       -83.54960633
  PAW double counting   =    102810.82105467  -102709.86724971
  entropy T*S    EENTRO =        -0.00993857
  eigenvalues    EBANDS =       -35.06720917
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89684676 eV

  energy without entropy =      -13.88690819  energy(sigma->0) =      -13.89353390
  exchange ACFDT corr.  =        -0.01021597  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7274
    SETDIJ:  cpu time      1.2350: real time      1.2402
    TRIAL :  cpu time    279.4162: real time    281.7171
    CORREC:  cpu time      0.0028: real time      0.0028
    EDDIAG:  cpu time    277.4645: real time    279.7657
    CHARGE:  cpu time      0.2007: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    559.0416: real time    563.6563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7737806E-05  (-0.5542769E-05)
 number of electron      15.0000000 magnetization      -0.0000145
 augmentation part       -0.0022641 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.50064908
  -Hartree energ DENC   =      -699.55263886
  -exchange      EXHF   =        33.25604119
  -V(xc)+E(xc)   XCENC  =       -83.54961187
  PAW double counting   =    102812.80878475  -102711.85499706
  entropy T*S    EENTRO =        -0.00993910
  eigenvalues    EBANDS =       -35.07651647
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89685449 eV

  energy without entropy =      -13.88691539  energy(sigma->0) =      -13.89354146
  exchange ACFDT corr.  =        -0.01021446  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9137


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7630       2 -69.7998       3 -69.8749       4 -69.7922       5 -69.7611
 
 
 
 E-fermi :   3.2618     XC(G=0):  -5.1186     alpha+bet : -8.9779

 Fermi energy:         3.2618069089

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9151      1.00000
      2      -9.9726      1.00000
      3      -8.5881      1.00000
      4      -6.7329      1.00000
      5      -4.3142      1.00000
      6      -1.5572      1.00000
      7       1.6461      1.00000
      8       4.6392     -0.00000
      9       5.3935     -0.00000
     10       7.9229     -0.00000
     11       7.9914     -0.00000
     12      11.8898      0.00000
     13      12.1909      0.00000
     14      16.0446      0.00000
     15      16.1790      0.00000
     16      16.3607      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6718      1.00000
      3      -8.2861      1.00000
      4      -6.4283      1.00000
      5      -4.0026      1.00000
      6      -1.2530      1.00000
      7       1.9548      1.00000
      8       4.9027     -0.00000
      9       5.6447     -0.00000
     10       8.1639     -0.00000
     11       8.2283     -0.00000
     12      12.0183      0.00000
     13      12.2841      0.00000
     14      12.4736      0.00000
     15      13.2503      0.00000
     16      14.0355      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6718      1.00000
      3      -8.2861      1.00000
      4      -6.4283      1.00000
      5      -4.0026      1.00000
      6      -1.2530      1.00000
      7       1.9548      1.00000
      8       4.9027     -0.00000
      9       5.6447     -0.00000
     10       8.1639     -0.00000
     11       8.2283     -0.00000
     12      12.0183      0.00000
     13      12.2841      0.00000
     14      12.4736      0.00000
     15      13.2510      0.00000
     16      13.9963      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6718      1.00000
      3      -8.2861      1.00000
      4      -6.4283      1.00000
      5      -4.0026      1.00000
      6      -1.2530      1.00000
      7       1.9548      1.00000
      8       4.9027     -0.00000
      9       5.6447     -0.00000
     10       8.1639     -0.00000
     11       8.2283     -0.00000
     12      12.0183      0.00000
     13      12.2841      0.00000
     14      12.4736      0.00000
     15      13.2504      0.00000
     16      14.0590      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7131      1.00000
      2      -8.7689      1.00000
      3      -7.3795      1.00000
      4      -5.5148      1.00000
      5      -3.0712      1.00000
      6      -0.3441      1.00000
      7       2.8458      1.00608
      8       5.6415     -0.00000
      9       6.3816     -0.00000
     10       7.9852     -0.00000
     11       8.7585      0.00000
     12       8.9126      0.00000
     13       9.3282      0.00000
     14      10.0750      0.00000
     15      11.5804      0.00000
     16      12.4380      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7131      1.00000
      2      -8.7689      1.00000
      3      -7.3795      1.00000
      4      -5.5148      1.00000
      5      -3.0712      1.00000
      6      -0.3441      1.00000
      7       2.8458      1.00608
      8       5.6415     -0.00000
      9       6.3816     -0.00000
     10       7.9852     -0.00000
     11       8.7585      0.00000
     12       8.9126      0.00000
     13       9.3282      0.00000
     14      10.0750      0.00000
     15      11.5803      0.00000
     16      12.6242      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7131      1.00000
      2      -8.7689      1.00000
      3      -7.3795      1.00000
      4      -5.5148      1.00000
      5      -3.0712      1.00000
      6      -0.3441      1.00000
      7       2.8458      1.00608
      8       5.6415     -0.00000
      9       6.3816     -0.00000
     10       7.9852     -0.00000
     11       8.7585      0.00000
     12       8.9126      0.00000
     13       9.3282      0.00000
     14      10.0750      0.00000
     15      11.5814      0.00000
     16      12.7244      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2084      1.00000
      2      -7.2621      1.00000
      3      -5.8671      1.00000
      4      -3.9950      1.00000
      5      -1.5392      1.00000
      6       1.1214      1.00000
      7       3.5474     -0.03073
      8       4.4326     -0.00000
      9       5.0330     -0.00000
     10       6.0815     -0.00000
     11       7.0969     -0.00000
     12       7.6693     -0.00000
     13       7.8292     -0.00000
     14       9.7741      0.00000
     15      10.1277      0.00000
     16      10.3742      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2084      1.00000
      2      -7.2621      1.00000
      3      -5.8671      1.00000
      4      -3.9950      1.00000
      5      -1.5392      1.00000
      6       1.1214      1.00000
      7       3.5474     -0.03073
      8       4.4326     -0.00000
      9       5.0330     -0.00000
     10       6.0815     -0.00000
     11       7.0969     -0.00000
     12       7.6693     -0.00000
     13       7.8292     -0.00000
     14       9.7741      0.00000
     15      10.1277      0.00000
     16      10.3744      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2084      1.00000
      2      -7.2621      1.00000
      3      -5.8671      1.00000
      4      -3.9950      1.00000
      5      -1.5392      1.00000
      6       1.1214      1.00000
      7       3.5474     -0.03073
      8       4.4326     -0.00000
      9       5.0330     -0.00000
     10       6.0815     -0.00000
     11       7.0969     -0.00000
     12       7.6693     -0.00000
     13       7.8292     -0.00000
     14       9.7741      0.00000
     15      10.1277      0.00000
     16      10.3742      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -5.1473      1.00000
      3      -3.7510      1.00000
      4      -1.8982      1.00000
      5      -0.1478      1.00000
      6       0.3546      1.00000
      7       1.2118      1.00000
      8       2.4665      1.00000
      9       3.4005      0.04297
     10       4.2063     -0.00000
     11       6.2551     -0.00000
     12       6.5923     -0.00000
     13       8.6143     -0.00000
     14       9.0308      0.00000
     15       9.4025      0.00000
     16      10.6294      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -5.1473      1.00000
      3      -3.7510      1.00000
      4      -1.8982      1.00000
      5      -0.1478      1.00000
      6       0.3546      1.00000
      7       1.2118      1.00000
      8       2.4665      1.00000
      9       3.4005      0.04297
     10       4.2063     -0.00000
     11       6.2551     -0.00000
     12       6.5923     -0.00000
     13       8.6143     -0.00000
     14       9.0308      0.00000
     15       9.4024      0.00000
     16      10.6445      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -5.1473      1.00000
      3      -3.7510      1.00000
      4      -1.8982      1.00000
      5      -0.1478      1.00000
      6       0.3546      1.00000
      7       1.2118      1.00000
      8       2.4665      1.00000
      9       3.4005      0.04297
     10       4.2063     -0.00000
     11       6.2551     -0.00000
     12       6.5923     -0.00000
     13       8.6143     -0.00000
     14       9.0308      0.00000
     15       9.4024      0.00000
     16      10.5711      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3851      1.00000
      2      -3.3539      1.00000
      3      -2.4396      1.00000
      4      -2.4329      1.00000
      5      -1.2895      1.00000
      6      -0.8840      1.00000
      7       0.6497      1.00000
      8       1.3648      1.00000
      9       3.4059      0.03367
     10       3.5167     -0.03513
     11       5.7045     -0.00000
     12       6.0402     -0.00000
     13       8.4176     -0.00000
     14       8.8797      0.00000
     15      10.5238      0.00000
     16      10.8846      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3851      1.00000
      2      -3.3539      1.00000
      3      -2.4396      1.00000
      4      -2.4329      1.00000
      5      -1.2895      1.00000
      6      -0.8840      1.00000
      7       0.6497      1.00000
      8       1.3648      1.00000
      9       3.4059      0.03367
     10       3.5167     -0.03513
     11       5.7045     -0.00000
     12       6.0402     -0.00000
     13       8.4176     -0.00000
     14       8.8797      0.00000
     15      10.2400      0.00000
     16      10.5644      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3851      1.00000
      2      -3.3539      1.00000
      3      -2.4396      1.00000
      4      -2.4329      1.00000
      5      -1.2895      1.00000
      6      -0.8840      1.00000
      7       0.6497      1.00000
      8       1.3648      1.00000
      9       3.4059      0.03367
     10       3.5167     -0.03513
     11       5.7045     -0.00000
     12       6.0402     -0.00000
     13       8.4176     -0.00000
     14       8.8797      0.00000
     15      10.2790      0.00000
     16      10.5682      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0137      1.00000
      2      -9.0699      1.00000
      3      -7.6817      1.00000
      4      -5.8192      1.00000
      5      -3.3810      1.00000
      6      -0.6461      1.00000
      7       2.5565      1.00000
      8       5.4137     -0.00000
      9       6.1423     -0.00000
     10       8.6101     -0.00000
     11       8.6353     -0.00000
     12      10.4609      0.00000
     13      10.5159      0.00000
     14      11.0211      0.00000
     15      11.1900      0.00000
     16      12.0529      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0137      1.00000
      2      -9.0699      1.00000
      3      -7.6817      1.00000
      4      -5.8192      1.00000
      5      -3.3810      1.00000
      6      -0.6461      1.00000
      7       2.5565      1.00000
      8       5.4137     -0.00000
      9       6.1423     -0.00000
     10       8.6101     -0.00000
     11       8.6353     -0.00000
     12      10.4609      0.00000
     13      10.5159      0.00000
     14      11.0221      0.00000
     15      11.1878      0.00000
     16      12.0936      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0137      1.00000
      2      -9.0699      1.00000
      3      -7.6817      1.00000
      4      -5.8192      1.00000
      5      -3.3810      1.00000
      6      -0.6461      1.00000
      7       2.5565      1.00000
      8       5.4137     -0.00000
      9       6.1423     -0.00000
     10       8.6101     -0.00000
     11       8.6353     -0.00000
     12      10.4609      0.00000
     13      10.5159      0.00000
     14      11.0211      0.00000
     15      11.1886      0.00000
     16      12.0584      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.8651      1.00000
      3      -6.4723      1.00000
      4      -4.6022      1.00000
      5      -2.1471      1.00000
      6       0.5519      1.00000
      7       3.6572     -0.00864
      8       5.8445     -0.00000
      9       6.7026     -0.00000
     10       7.0505     -0.00000
     11       7.2113     -0.00000
     12       8.2210     -0.00000
     13       8.7833      0.00000
     14       9.3934      0.00000
     15       9.8005      0.00000
     16       9.9710      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.8651      1.00000
      3      -6.4723      1.00000
      4      -4.6022      1.00000
      5      -2.1471      1.00000
      6       0.5519      1.00000
      7       3.6572     -0.00864
      8       5.8445     -0.00000
      9       6.7026     -0.00000
     10       7.0505     -0.00000
     11       7.2113     -0.00000
     12       8.2210     -0.00000
     13       8.7833      0.00000
     14       9.3912      0.00000
     15       9.7937      0.00000
     16       9.9692      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.8651      1.00000
      3      -6.4723      1.00000
      4      -4.6022      1.00000
      5      -2.1471      1.00000
      6       0.5519      1.00000
      7       3.6572     -0.00864
      8       5.8445     -0.00000
      9       6.7026     -0.00000
     10       7.0505     -0.00000
     11       7.2113     -0.00000
     12       8.2210     -0.00000
     13       8.7839      0.00000
     14       9.3991      0.00000
     15       9.8000      0.00000
     16       9.9517      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.8651      1.00000
      3      -6.4723      1.00000
      4      -4.6022      1.00000
      5      -2.1471      1.00000
      6       0.5519      1.00000
      7       3.6572     -0.00864
      8       5.8445     -0.00000
      9       6.7026     -0.00000
     10       7.0505     -0.00000
     11       7.2113     -0.00000
     12       8.2210     -0.00000
     13       8.7833      0.00000
     14       9.3882      0.00000
     15       9.7970      0.00000
     16       9.9704      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.8651      1.00000
      3      -6.4723      1.00000
      4      -4.6022      1.00000
      5      -2.1471      1.00000
      6       0.5519      1.00000
      7       3.6572     -0.00864
      8       5.8445     -0.00000
      9       6.7026     -0.00000
     10       7.0505     -0.00000
     11       7.2113     -0.00000
     12       8.2210     -0.00000
     13       8.7833      0.00000
     14       9.3868      0.00000
     15       9.8025      0.00000
     16       9.9523      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.8651      1.00000
      3      -6.4723      1.00000
      4      -4.6022      1.00000
      5      -2.1471      1.00000
      6       0.5519      1.00000
      7       3.6572     -0.00864
      8       5.8445     -0.00000
      9       6.7026     -0.00000
     10       7.0505     -0.00000
     11       7.2113     -0.00000
     12       8.2210     -0.00000
     13       8.7834      0.00000
     14       9.3869      0.00000
     15       9.7962      0.00000
     16       9.9160      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0011      1.00000
      2      -6.0538      1.00000
      3      -4.6568      1.00000
      4      -2.7861      1.00000
      5      -0.3621      1.00000
      6       1.7944      1.00000
      7       2.4476      1.00000
      8       3.2283      0.64099
      9       4.4307     -0.00000
     10       5.5171     -0.00000
     11       6.1216     -0.00000
     12       7.4602     -0.00000
     13       8.1024     -0.00000
     14       8.3937     -0.00000
     15       8.7109     -0.00000
     16       8.9252      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0011      1.00000
      2      -6.0538      1.00000
      3      -4.6568      1.00000
      4      -2.7861      1.00000
      5      -0.3621      1.00000
      6       1.7944      1.00000
      7       2.4476      1.00000
      8       3.2283      0.64099
      9       4.4307     -0.00000
     10       5.5171     -0.00000
     11       6.1216     -0.00000
     12       7.4602     -0.00000
     13       8.1024     -0.00000
     14       8.3938     -0.00000
     15       8.7109     -0.00000
     16       8.9252      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0011      1.00000
      2      -6.0538      1.00000
      3      -4.6568      1.00000
      4      -2.7861      1.00000
      5      -0.3621      1.00000
      6       1.7944      1.00000
      7       2.4476      1.00000
      8       3.2283      0.64099
      9       4.4307     -0.00000
     10       5.5171     -0.00000
     11       6.1216     -0.00000
     12       7.4602     -0.00000
     13       8.1025     -0.00000
     14       8.3938     -0.00000
     15       8.7111     -0.00000
     16       8.9307      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0011      1.00000
      2      -6.0538      1.00000
      3      -4.6568      1.00000
      4      -2.7861      1.00000
      5      -0.3621      1.00000
      6       1.7944      1.00000
      7       2.4476      1.00000
      8       3.2283      0.64099
      9       4.4307     -0.00000
     10       5.5171     -0.00000
     11       6.1216     -0.00000
     12       7.4602     -0.00000
     13       8.1024     -0.00000
     14       8.3938     -0.00000
     15       8.7107     -0.00000
     16       8.9252      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0011      1.00000
      2      -6.0538      1.00000
      3      -4.6568      1.00000
      4      -2.7861      1.00000
      5      -0.3621      1.00000
      6       1.7944      1.00000
      7       2.4476      1.00000
      8       3.2283      0.64099
      9       4.4307     -0.00000
     10       5.5171     -0.00000
     11       6.1216     -0.00000
     12       7.4602     -0.00000
     13       8.1024     -0.00000
     14       8.3937     -0.00000
     15       8.7107     -0.00000
     16       8.9252      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0011      1.00000
      2      -6.0538      1.00000
      3      -4.6568      1.00000
      4      -2.7861      1.00000
      5      -0.3621      1.00000
      6       1.7944      1.00000
      7       2.4476      1.00000
      8       3.2283      0.64099
      9       4.4307     -0.00000
     10       5.5171     -0.00000
     11       6.1216     -0.00000
     12       7.4602     -0.00000
     13       8.1024     -0.00000
     14       8.3938     -0.00000
     15       8.7107     -0.00000
     16       8.9258      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5788      1.00000
      2      -3.6351      1.00000
      3      -2.2557      1.00000
      4      -1.5599      1.00000
      5      -0.7727      1.00000
      6      -0.3621      1.00000
      7       0.8885      1.00000
      8       2.3078      1.00000
      9       2.8382      1.00534
     10       4.7195     -0.00000
     11       5.0872     -0.00000
     12       6.8990     -0.00000
     13       7.4692     -0.00000
     14       7.7798     -0.00000
     15       8.4332     -0.00000
     16       9.3309      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5788      1.00000
      2      -3.6351      1.00000
      3      -2.2557      1.00000
      4      -1.5599      1.00000
      5      -0.7727      1.00000
      6      -0.3621      1.00000
      7       0.8885      1.00000
      8       2.3078      1.00000
      9       2.8382      1.00534
     10       4.7195     -0.00000
     11       5.0872     -0.00000
     12       6.8990     -0.00000
     13       7.4692     -0.00000
     14       7.7798     -0.00000
     15       8.4332     -0.00000
     16       9.3427      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5788      1.00000
      2      -3.6351      1.00000
      3      -2.2557      1.00000
      4      -1.5599      1.00000
      5      -0.7727      1.00000
      6      -0.3621      1.00000
      7       0.8885      1.00000
      8       2.3078      1.00000
      9       2.8382      1.00534
     10       4.7195     -0.00000
     11       5.0872     -0.00000
     12       6.8990     -0.00000
     13       7.4692     -0.00000
     14       7.7798     -0.00000
     15       8.4336     -0.00000
     16       9.3335      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5788      1.00000
      2      -3.6351      1.00000
      3      -2.2557      1.00000
      4      -1.5599      1.00000
      5      -0.7727      1.00000
      6      -0.3621      1.00000
      7       0.8885      1.00000
      8       2.3078      1.00000
      9       2.8382      1.00534
     10       4.7195     -0.00000
     11       5.0872     -0.00000
     12       6.8990     -0.00000
     13       7.4692     -0.00000
     14       7.7798     -0.00000
     15       8.4332     -0.00000
     16       9.3437      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5788      1.00000
      2      -3.6351      1.00000
      3      -2.2557      1.00000
      4      -1.5599      1.00000
      5      -0.7727      1.00000
      6      -0.3621      1.00000
      7       0.8885      1.00000
      8       2.3078      1.00000
      9       2.8382      1.00534
     10       4.7195     -0.00000
     11       5.0872     -0.00000
     12       6.8990     -0.00000
     13       7.4692     -0.00000
     14       7.7798     -0.00000
     15       8.4332     -0.00000
     16       9.3925      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5788      1.00000
      2      -3.6351      1.00000
      3      -2.2557      1.00000
      4      -1.5599      1.00000
      5      -0.7727      1.00000
      6      -0.3621      1.00000
      7       0.8885      1.00000
      8       2.3078      1.00000
      9       2.8382      1.00534
     10       4.7195     -0.00000
     11       5.0872     -0.00000
     12       6.8990     -0.00000
     13       7.4692     -0.00000
     14       7.7798     -0.00000
     15       8.4332     -0.00000
     16       9.3244      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3026      1.00000
      2      -6.3556      1.00000
      3      -4.9594      1.00000
      4      -3.0862      1.00000
      5      -0.6382      1.00000
      6       1.9700      1.00000
      7       4.2499     -0.00000
      8       4.6539     -0.00000
      9       5.3000     -0.00000
     10       5.5639     -0.00000
     11       6.1082     -0.00000
     12       6.5906     -0.00000
     13       7.1217     -0.00000
     14       7.8422     -0.00000
     15       8.4166     -0.00000
     16       8.7078     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3026      1.00000
      2      -6.3556      1.00000
      3      -4.9594      1.00000
      4      -3.0862      1.00000
      5      -0.6382      1.00000
      6       1.9700      1.00000
      7       4.2499     -0.00000
      8       4.6539     -0.00000
      9       5.3000     -0.00000
     10       5.5639     -0.00000
     11       6.1082     -0.00000
     12       6.5906     -0.00000
     13       7.1217     -0.00000
     14       7.8450     -0.00000
     15       8.4162     -0.00000
     16       8.7973      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3026      1.00000
      2      -6.3556      1.00000
      3      -4.9594      1.00000
      4      -3.0862      1.00000
      5      -0.6382      1.00000
      6       1.9700      1.00000
      7       4.2499     -0.00000
      8       4.6539     -0.00000
      9       5.3000     -0.00000
     10       5.5639     -0.00000
     11       6.1082     -0.00000
     12       6.5906     -0.00000
     13       7.1217     -0.00000
     14       7.8418     -0.00000
     15       8.4179     -0.00000
     16       8.6836     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1823      1.00000
      2      -4.2367      1.00000
      3      -2.8467      1.00000
      4      -1.0055      1.00000
      5       0.7455      1.00000
      6       1.2185      1.00000
      7       2.0581      1.00000
      8       3.2242      0.65664
      9       3.6948     -0.00453
     10       4.2620     -0.00000
     11       4.6957     -0.00000
     12       5.1648     -0.00000
     13       6.2320     -0.00000
     14       7.2826     -0.00000
     15       7.6088     -0.00000
     16       7.9659     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1823      1.00000
      2      -4.2367      1.00000
      3      -2.8467      1.00000
      4      -1.0055      1.00000
      5       0.7455      1.00000
      6       1.2185      1.00000
      7       2.0581      1.00000
      8       3.2242      0.65665
      9       3.6948     -0.00453
     10       4.2620     -0.00000
     11       4.6957     -0.00000
     12       5.1648     -0.00000
     13       6.2320     -0.00000
     14       7.2826     -0.00000
     15       7.6088     -0.00000
     16       7.9657     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1823      1.00000
      2      -4.2367      1.00000
      3      -2.8467      1.00000
      4      -1.0055      1.00000
      5       0.7455      1.00000
      6       1.2185      1.00000
      7       2.0581      1.00000
      8       3.2242      0.65664
      9       3.6948     -0.00453
     10       4.2620     -0.00000
     11       4.6957     -0.00000
     12       5.1648     -0.00000
     13       6.2320     -0.00000
     14       7.2826     -0.00000
     15       7.6088     -0.00000
     16       7.9657     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1823      1.00000
      2      -4.2367      1.00000
      3      -2.8467      1.00000
      4      -1.0055      1.00000
      5       0.7455      1.00000
      6       1.2185      1.00000
      7       2.0581      1.00000
      8       3.2242      0.65664
      9       3.6948     -0.00453
     10       4.2620     -0.00000
     11       4.6957     -0.00000
     12       5.1648     -0.00000
     13       6.2320     -0.00000
     14       7.2826     -0.00000
     15       7.6088     -0.00000
     16       7.9657     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1823      1.00000
      2      -4.2367      1.00000
      3      -2.8467      1.00000
      4      -1.0055      1.00000
      5       0.7455      1.00000
      6       1.2185      1.00000
      7       2.0581      1.00000
      8       3.2242      0.65664
      9       3.6948     -0.00453
     10       4.2620     -0.00000
     11       4.6957     -0.00000
     12       5.1648     -0.00000
     13       6.2320     -0.00000
     14       7.2826     -0.00000
     15       7.6088     -0.00000
     16       7.9657     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1823      1.00000
      2      -4.2367      1.00000
      3      -2.8467      1.00000
      4      -1.0055      1.00000
      5       0.7455      1.00000
      6       1.2185      1.00000
      7       2.0581      1.00000
      8       3.2242      0.65665
      9       3.6948     -0.00453
     10       4.2620     -0.00000
     11       4.6957     -0.00000
     12       5.1648     -0.00000
     13       6.2320     -0.00000
     14       7.2826     -0.00000
     15       7.6088     -0.00000
     16       7.9657     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4707      1.00000
      2      -2.4348      1.00000
      3      -1.5379      1.00000
      4      -1.5174      1.00000
      5      -0.4063      1.00000
      6      -0.0023      1.00000
      7       1.5079      1.00000
      8       2.2021      1.00000
      9       3.3264      0.24102
     10       3.6895     -0.00500
     11       4.4305     -0.00000
     12       5.1238     -0.00000
     13       6.0823     -0.00000
     14       6.6743     -0.00000
     15       6.9387     -0.00000
     16       7.6541     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4707      1.00000
      2      -2.4348      1.00000
      3      -1.5379      1.00000
      4      -1.5174      1.00000
      5      -0.4063      1.00000
      6      -0.0023      1.00000
      7       1.5079      1.00000
      8       2.2021      1.00000
      9       3.3264      0.24102
     10       3.6895     -0.00500
     11       4.4305     -0.00000
     12       5.1238     -0.00000
     13       6.0823     -0.00000
     14       6.6743     -0.00000
     15       6.9387     -0.00000
     16       7.6541     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4707      1.00000
      2      -2.4348      1.00000
      3      -1.5379      1.00000
      4      -1.5174      1.00000
      5      -0.4063      1.00000
      6      -0.0023      1.00000
      7       1.5079      1.00000
      8       2.2021      1.00000
      9       3.3264      0.24102
     10       3.6895     -0.00500
     11       4.4305     -0.00000
     12       5.1238     -0.00000
     13       6.0823     -0.00000
     14       6.6743     -0.00000
     15       6.9387     -0.00000
     16       7.6542     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7502      1.00000
      2      -1.8198      1.00000
      3      -0.4847      1.00000
      4       0.2272      1.00000
      5       0.2760      1.00000
      6       0.9006      1.00000
      7       1.1128      1.00000
      8       1.3958      1.00000
      9       2.5405      1.00000
     10       2.5572      1.00000
     11       4.4377     -0.00000
     12       4.4409     -0.00000
     13       5.0605     -0.00000
     14       6.4670     -0.00000
     15       6.9869     -0.00000
     16       7.0019     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7502      1.00000
      2      -1.8198      1.00000
      3      -0.4847      1.00000
      4       0.2272      1.00000
      5       0.2760      1.00000
      6       0.9006      1.00000
      7       1.1128      1.00000
      8       1.3958      1.00000
      9       2.5405      1.00000
     10       2.5572      1.00000
     11       4.4377     -0.00000
     12       4.4409     -0.00000
     13       5.0605     -0.00000
     14       6.4670     -0.00000
     15       6.9869     -0.00000
     16       7.0019     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7502      1.00000
      2      -1.8198      1.00000
      3      -0.4847      1.00000
      4       0.2272      1.00000
      5       0.2760      1.00000
      6       0.9006      1.00000
      7       1.1128      1.00000
      8       1.3958      1.00000
      9       2.5405      1.00000
     10       2.5572      1.00000
     11       4.4377     -0.00000
     12       4.4409     -0.00000
     13       5.0605     -0.00000
     14       6.4670     -0.00000
     15       6.9869     -0.00000
     16       7.0019     -0.00000
 Fermi energy:         3.2618069089

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9151      1.00000
      2      -9.9726      1.00000
      3      -8.5882      1.00000
      4      -6.7329      1.00000
      5      -4.3142      1.00000
      6      -1.5572      1.00000
      7       1.6461      1.00000
      8       4.6392     -0.00000
      9       5.3935     -0.00000
     10       7.9229     -0.00000
     11       7.9914     -0.00000
     12      11.8898      0.00000
     13      12.1908      0.00000
     14      16.0488      0.00000
     15      16.1265      0.00000
     16      16.6323      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6718      1.00000
      3      -8.2861      1.00000
      4      -6.4283      1.00000
      5      -4.0026      1.00000
      6      -1.2530      1.00000
      7       1.9548      1.00000
      8       4.9027     -0.00000
      9       5.6447     -0.00000
     10       8.1639     -0.00000
     11       8.2283     -0.00000
     12      12.0183      0.00000
     13      12.2841      0.00000
     14      12.4736      0.00000
     15      13.2504      0.00000
     16      14.1538      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6718      1.00000
      3      -8.2861      1.00000
      4      -6.4283      1.00000
      5      -4.0026      1.00000
      6      -1.2530      1.00000
      7       1.9548      1.00000
      8       4.9027     -0.00000
      9       5.6447     -0.00000
     10       8.1639     -0.00000
     11       8.2283     -0.00000
     12      12.0183      0.00000
     13      12.2841      0.00000
     14      12.4736      0.00000
     15      13.2502      0.00000
     16      13.9955      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6718      1.00000
      3      -8.2861      1.00000
      4      -6.4283      1.00000
      5      -4.0026      1.00000
      6      -1.2530      1.00000
      7       1.9548      1.00000
      8       4.9027     -0.00000
      9       5.6447     -0.00000
     10       8.1639     -0.00000
     11       8.2283     -0.00000
     12      12.0183      0.00000
     13      12.2841      0.00000
     14      12.4736      0.00000
     15      13.2505      0.00000
     16      14.1184      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7131      1.00000
      2      -8.7689      1.00000
      3      -7.3795      1.00000
      4      -5.5148      1.00000
      5      -3.0712      1.00000
      6      -0.3442      1.00000
      7       2.8458      1.00608
      8       5.6415     -0.00000
      9       6.3816     -0.00000
     10       7.9851     -0.00000
     11       8.7585      0.00000
     12       8.9126      0.00000
     13       9.3282      0.00000
     14      10.0750      0.00000
     15      11.5967      0.00000
     16      12.4800      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7131      1.00000
      2      -8.7689      1.00000
      3      -7.3795      1.00000
      4      -5.5148      1.00000
      5      -3.0712      1.00000
      6      -0.3442      1.00000
      7       2.8458      1.00608
      8       5.6415     -0.00000
      9       6.3816     -0.00000
     10       7.9851     -0.00000
     11       8.7585      0.00000
     12       8.9126      0.00000
     13       9.3282      0.00000
     14      10.0750      0.00000
     15      11.5801      0.00000
     16      12.7038      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7131      1.00000
      2      -8.7689      1.00000
      3      -7.3795      1.00000
      4      -5.5148      1.00000
      5      -3.0712      1.00000
      6      -0.3442      1.00000
      7       2.8458      1.00608
      8       5.6415     -0.00000
      9       6.3816     -0.00000
     10       7.9851     -0.00000
     11       8.7585      0.00000
     12       8.9126      0.00000
     13       9.3282      0.00000
     14      10.0750      0.00000
     15      11.5802      0.00000
     16      12.3811      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2084      1.00000
      2      -7.2621      1.00000
      3      -5.8671      1.00000
      4      -3.9950      1.00000
      5      -1.5392      1.00000
      6       1.1214      1.00000
      7       3.5474     -0.03073
      8       4.4326     -0.00000
      9       5.0329     -0.00000
     10       6.0815     -0.00000
     11       7.0969     -0.00000
     12       7.6693     -0.00000
     13       7.8292     -0.00000
     14       9.7741      0.00000
     15      10.1277      0.00000
     16      10.3742      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2084      1.00000
      2      -7.2621      1.00000
      3      -5.8671      1.00000
      4      -3.9950      1.00000
      5      -1.5392      1.00000
      6       1.1214      1.00000
      7       3.5474     -0.03073
      8       4.4326     -0.00000
      9       5.0329     -0.00000
     10       6.0815     -0.00000
     11       7.0969     -0.00000
     12       7.6693     -0.00000
     13       7.8292     -0.00000
     14       9.7741      0.00000
     15      10.1277      0.00000
     16      10.3741      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2084      1.00000
      2      -7.2621      1.00000
      3      -5.8671      1.00000
      4      -3.9950      1.00000
      5      -1.5392      1.00000
      6       1.1214      1.00000
      7       3.5474     -0.03073
      8       4.4326     -0.00000
      9       5.0329     -0.00000
     10       6.0815     -0.00000
     11       7.0969     -0.00000
     12       7.6693     -0.00000
     13       7.8292     -0.00000
     14       9.7741      0.00000
     15      10.1277      0.00000
     16      10.3742      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -5.1473      1.00000
      3      -3.7510      1.00000
      4      -1.8983      1.00000
      5      -0.1478      1.00000
      6       0.3546      1.00000
      7       1.2118      1.00000
      8       2.4665      1.00000
      9       3.4005      0.04298
     10       4.2063     -0.00000
     11       6.2551     -0.00000
     12       6.5923     -0.00000
     13       8.6142     -0.00000
     14       9.0308      0.00000
     15       9.4024      0.00000
     16      10.5268      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -5.1473      1.00000
      3      -3.7510      1.00000
      4      -1.8983      1.00000
      5      -0.1478      1.00000
      6       0.3546      1.00000
      7       1.2118      1.00000
      8       2.4665      1.00000
      9       3.4005      0.04299
     10       4.2063     -0.00000
     11       6.2551     -0.00000
     12       6.5923     -0.00000
     13       8.6142     -0.00000
     14       9.0308      0.00000
     15       9.4024      0.00000
     16      10.6172      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0948      1.00000
      2      -5.1473      1.00000
      3      -3.7510      1.00000
      4      -1.8983      1.00000
      5      -0.1478      1.00000
      6       0.3546      1.00000
      7       1.2118      1.00000
      8       2.4665      1.00000
      9       3.4005      0.04298
     10       4.2063     -0.00000
     11       6.2551     -0.00000
     12       6.5923     -0.00000
     13       8.6142     -0.00000
     14       9.0308      0.00000
     15       9.4024      0.00000
     16      10.4984      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3851      1.00000
      2      -3.3539      1.00000
      3      -2.4396      1.00000
      4      -2.4329      1.00000
      5      -1.2895      1.00000
      6      -0.8840      1.00000
      7       0.6497      1.00000
      8       1.3648      1.00000
      9       3.4059      0.03368
     10       3.5167     -0.03513
     11       5.7045     -0.00000
     12       6.0402     -0.00000
     13       8.4176     -0.00000
     14       8.8797      0.00000
     15      10.3557      0.00000
     16      10.6958      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3851      1.00000
      2      -3.3539      1.00000
      3      -2.4396      1.00000
      4      -2.4329      1.00000
      5      -1.2895      1.00000
      6      -0.8840      1.00000
      7       0.6497      1.00000
      8       1.3648      1.00000
      9       3.4059      0.03367
     10       3.5167     -0.03513
     11       5.7045     -0.00000
     12       6.0402     -0.00000
     13       8.4176     -0.00000
     14       8.8797      0.00000
     15      10.2708      0.00000
     16      10.5655      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3851      1.00000
      2      -3.3539      1.00000
      3      -2.4396      1.00000
      4      -2.4329      1.00000
      5      -1.2895      1.00000
      6      -0.8840      1.00000
      7       0.6497      1.00000
      8       1.3648      1.00000
      9       3.4059      0.03367
     10       3.5167     -0.03513
     11       5.7045     -0.00000
     12       6.0402     -0.00000
     13       8.4176     -0.00000
     14       8.8797      0.00000
     15      10.2754      0.00000
     16      10.5654      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0137      1.00000
      2      -9.0699      1.00000
      3      -7.6817      1.00000
      4      -5.8192      1.00000
      5      -3.3811      1.00000
      6      -0.6461      1.00000
      7       2.5565      1.00000
      8       5.4137     -0.00000
      9       6.1423     -0.00000
     10       8.6101     -0.00000
     11       8.6353     -0.00000
     12      10.4609      0.00000
     13      10.5159      0.00000
     14      11.0211      0.00000
     15      11.1880      0.00000
     16      12.0650      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0137      1.00000
      2      -9.0699      1.00000
      3      -7.6817      1.00000
      4      -5.8192      1.00000
      5      -3.3811      1.00000
      6      -0.6461      1.00000
      7       2.5565      1.00000
      8       5.4137     -0.00000
      9       6.1423     -0.00000
     10       8.6101     -0.00000
     11       8.6353     -0.00000
     12      10.4610      0.00000
     13      10.5158      0.00000
     14      11.0211      0.00000
     15      11.1883      0.00000
     16      12.0540      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0137      1.00000
      2      -9.0699      1.00000
      3      -7.6817      1.00000
      4      -5.8192      1.00000
      5      -3.3811      1.00000
      6      -0.6461      1.00000
      7       2.5565      1.00000
      8       5.4137     -0.00000
      9       6.1423     -0.00000
     10       8.6101     -0.00000
     11       8.6353     -0.00000
     12      10.4609      0.00000
     13      10.5158      0.00000
     14      11.0211      0.00000
     15      11.1877      0.00000
     16      12.1034      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.8651      1.00000
      3      -6.4723      1.00000
      4      -4.6022      1.00000
      5      -2.1471      1.00000
      6       0.5519      1.00000
      7       3.6572     -0.00865
      8       5.8445     -0.00000
      9       6.7026     -0.00000
     10       7.0505     -0.00000
     11       7.2113     -0.00000
     12       8.2210     -0.00000
     13       8.7833      0.00000
     14       9.3870      0.00000
     15       9.7985      0.00000
     16       9.9650      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.8651      1.00000
      3      -6.4723      1.00000
      4      -4.6022      1.00000
      5      -2.1471      1.00000
      6       0.5519      1.00000
      7       3.6572     -0.00865
      8       5.8445     -0.00000
      9       6.7026     -0.00000
     10       7.0505     -0.00000
     11       7.2113     -0.00000
     12       8.2210     -0.00000
     13       8.7834      0.00000
     14       9.3888      0.00000
     15       9.8010      0.00000
     16       9.9648      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.8651      1.00000
      3      -6.4723      1.00000
      4      -4.6022      1.00000
      5      -2.1471      1.00000
      6       0.5519      1.00000
      7       3.6572     -0.00865
      8       5.8445     -0.00000
      9       6.7026     -0.00000
     10       7.0505     -0.00000
     11       7.2113     -0.00000
     12       8.2210     -0.00000
     13       8.7832      0.00000
     14       9.3994      0.00000
     15       9.8013      0.00000
     16       9.9655      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.8651      1.00000
      3      -6.4723      1.00000
      4      -4.6022      1.00000
      5      -2.1471      1.00000
      6       0.5519      1.00000
      7       3.6572     -0.00865
      8       5.8445     -0.00000
      9       6.7026     -0.00000
     10       7.0505     -0.00000
     11       7.2113     -0.00000
     12       8.2210     -0.00000
     13       8.7842      0.00000
     14       9.3905      0.00000
     15       9.8004      0.00000
     16       9.9704      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.8651      1.00000
      3      -6.4723      1.00000
      4      -4.6022      1.00000
      5      -2.1471      1.00000
      6       0.5519      1.00000
      7       3.6572     -0.00865
      8       5.8445     -0.00000
      9       6.7026     -0.00000
     10       7.0505     -0.00000
     11       7.2113     -0.00000
     12       8.2210     -0.00000
     13       8.7833      0.00000
     14       9.3869      0.00000
     15       9.7929      0.00000
     16       9.9671      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.8651      1.00000
      3      -6.4723      1.00000
      4      -4.6022      1.00000
      5      -2.1471      1.00000
      6       0.5519      1.00000
      7       3.6572     -0.00865
      8       5.8445     -0.00000
      9       6.7026     -0.00000
     10       7.0505     -0.00000
     11       7.2113     -0.00000
     12       8.2210     -0.00000
     13       8.7832      0.00000
     14       9.3909      0.00000
     15       9.8061      0.00000
     16       9.9592      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0011      1.00000
      2      -6.0538      1.00000
      3      -4.6568      1.00000
      4      -2.7861      1.00000
      5      -0.3621      1.00000
      6       1.7944      1.00000
      7       2.4476      1.00000
      8       3.2283      0.64104
      9       4.4307     -0.00000
     10       5.5171     -0.00000
     11       6.1216     -0.00000
     12       7.4602     -0.00000
     13       8.1024     -0.00000
     14       8.3938     -0.00000
     15       8.7108     -0.00000
     16       8.9251      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0011      1.00000
      2      -6.0538      1.00000
      3      -4.6568      1.00000
      4      -2.7861      1.00000
      5      -0.3621      1.00000
      6       1.7944      1.00000
      7       2.4476      1.00000
      8       3.2283      0.64104
      9       4.4307     -0.00000
     10       5.5171     -0.00000
     11       6.1216     -0.00000
     12       7.4602     -0.00000
     13       8.1024     -0.00000
     14       8.3937     -0.00000
     15       8.7109     -0.00000
     16       8.9253      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0011      1.00000
      2      -6.0538      1.00000
      3      -4.6568      1.00000
      4      -2.7861      1.00000
      5      -0.3621      1.00000
      6       1.7944      1.00000
      7       2.4476      1.00000
      8       3.2283      0.64104
      9       4.4307     -0.00000
     10       5.5171     -0.00000
     11       6.1216     -0.00000
     12       7.4602     -0.00000
     13       8.1024     -0.00000
     14       8.3938     -0.00000
     15       8.7108     -0.00000
     16       8.9253      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0011      1.00000
      2      -6.0538      1.00000
      3      -4.6568      1.00000
      4      -2.7861      1.00000
      5      -0.3621      1.00000
      6       1.7944      1.00000
      7       2.4476      1.00000
      8       3.2283      0.64104
      9       4.4307     -0.00000
     10       5.5171     -0.00000
     11       6.1216     -0.00000
     12       7.4602     -0.00000
     13       8.1024     -0.00000
     14       8.3938     -0.00000
     15       8.7108     -0.00000
     16       8.9254      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0011      1.00000
      2      -6.0538      1.00000
      3      -4.6568      1.00000
      4      -2.7861      1.00000
      5      -0.3621      1.00000
      6       1.7944      1.00000
      7       2.4476      1.00000
      8       3.2283      0.64104
      9       4.4307     -0.00000
     10       5.5171     -0.00000
     11       6.1216     -0.00000
     12       7.4602     -0.00000
     13       8.1024     -0.00000
     14       8.3937     -0.00000
     15       8.7107     -0.00000
     16       8.9252      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0011      1.00000
      2      -6.0538      1.00000
      3      -4.6568      1.00000
      4      -2.7861      1.00000
      5      -0.3621      1.00000
      6       1.7944      1.00000
      7       2.4476      1.00000
      8       3.2283      0.64104
      9       4.4307     -0.00000
     10       5.5171     -0.00000
     11       6.1216     -0.00000
     12       7.4602     -0.00000
     13       8.1024     -0.00000
     14       8.3938     -0.00000
     15       8.7108     -0.00000
     16       8.9260      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5788      1.00000
      2      -3.6351      1.00000
      3      -2.2557      1.00000
      4      -1.5599      1.00000
      5      -0.7727      1.00000
      6      -0.3622      1.00000
      7       0.8885      1.00000
      8       2.3078      1.00000
      9       2.8382      1.00534
     10       4.7195     -0.00000
     11       5.0872     -0.00000
     12       6.8990     -0.00000
     13       7.4692     -0.00000
     14       7.7798     -0.00000
     15       8.4332     -0.00000
     16       9.3315      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5788      1.00000
      2      -3.6351      1.00000
      3      -2.2557      1.00000
      4      -1.5599      1.00000
      5      -0.7727      1.00000
      6      -0.3622      1.00000
      7       0.8885      1.00000
      8       2.3078      1.00000
      9       2.8382      1.00533
     10       4.7195     -0.00000
     11       5.0872     -0.00000
     12       6.8990     -0.00000
     13       7.4692     -0.00000
     14       7.7798     -0.00000
     15       8.4332     -0.00000
     16       9.3465      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5788      1.00000
      2      -3.6351      1.00000
      3      -2.2557      1.00000
      4      -1.5599      1.00000
      5      -0.7727      1.00000
      6      -0.3622      1.00000
      7       0.8885      1.00000
      8       2.3078      1.00000
      9       2.8382      1.00533
     10       4.7195     -0.00000
     11       5.0872     -0.00000
     12       6.8990     -0.00000
     13       7.4692     -0.00000
     14       7.7798     -0.00000
     15       8.4332     -0.00000
     16       9.3480      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5788      1.00000
      2      -3.6351      1.00000
      3      -2.2557      1.00000
      4      -1.5599      1.00000
      5      -0.7727      1.00000
      6      -0.3622      1.00000
      7       0.8885      1.00000
      8       2.3078      1.00000
      9       2.8382      1.00534
     10       4.7195     -0.00000
     11       5.0872     -0.00000
     12       6.8990     -0.00000
     13       7.4692     -0.00000
     14       7.7798     -0.00000
     15       8.4332     -0.00000
     16       9.3244      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5788      1.00000
      2      -3.6351      1.00000
      3      -2.2557      1.00000
      4      -1.5599      1.00000
      5      -0.7727      1.00000
      6      -0.3622      1.00000
      7       0.8885      1.00000
      8       2.3078      1.00000
      9       2.8382      1.00533
     10       4.7195     -0.00000
     11       5.0872     -0.00000
     12       6.8990     -0.00000
     13       7.4692     -0.00000
     14       7.7798     -0.00000
     15       8.4332     -0.00000
     16       9.3237      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5788      1.00000
      2      -3.6351      1.00000
      3      -2.2557      1.00000
      4      -1.5599      1.00000
      5      -0.7727      1.00000
      6      -0.3622      1.00000
      7       0.8885      1.00000
      8       2.3078      1.00000
      9       2.8382      1.00533
     10       4.7195     -0.00000
     11       5.0872     -0.00000
     12       6.8990     -0.00000
     13       7.4692     -0.00000
     14       7.7798     -0.00000
     15       8.4332     -0.00000
     16       9.3355      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3026      1.00000
      2      -6.3556      1.00000
      3      -4.9594      1.00000
      4      -3.0862      1.00000
      5      -0.6382      1.00000
      6       1.9700      1.00000
      7       4.2499     -0.00000
      8       4.6539     -0.00000
      9       5.3000     -0.00000
     10       5.5639     -0.00000
     11       6.1082     -0.00000
     12       6.5906     -0.00000
     13       7.1217     -0.00000
     14       7.8438     -0.00000
     15       8.4174     -0.00000
     16       8.7992      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3026      1.00000
      2      -6.3556      1.00000
      3      -4.9594      1.00000
      4      -3.0862      1.00000
      5      -0.6382      1.00000
      6       1.9700      1.00000
      7       4.2499     -0.00000
      8       4.6539     -0.00000
      9       5.3000     -0.00000
     10       5.5639     -0.00000
     11       6.1082     -0.00000
     12       6.5906     -0.00000
     13       7.1217     -0.00000
     14       7.8424     -0.00000
     15       8.4164     -0.00000
     16       8.7024     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3026      1.00000
      2      -6.3556      1.00000
      3      -4.9594      1.00000
      4      -3.0862      1.00000
      5      -0.6382      1.00000
      6       1.9700      1.00000
      7       4.2499     -0.00000
      8       4.6539     -0.00000
      9       5.3000     -0.00000
     10       5.5639     -0.00000
     11       6.1082     -0.00000
     12       6.5906     -0.00000
     13       7.1217     -0.00000
     14       7.8433     -0.00000
     15       8.4161     -0.00000
     16       8.8448      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1823      1.00000
      2      -4.2367      1.00000
      3      -2.8467      1.00000
      4      -1.0055      1.00000
      5       0.7455      1.00000
      6       1.2184      1.00000
      7       2.0581      1.00000
      8       3.2242      0.65669
      9       3.6948     -0.00453
     10       4.2620     -0.00000
     11       4.6957     -0.00000
     12       5.1648     -0.00000
     13       6.2320     -0.00000
     14       7.2826     -0.00000
     15       7.6088     -0.00000
     16       7.9657     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1823      1.00000
      2      -4.2367      1.00000
      3      -2.8467      1.00000
      4      -1.0055      1.00000
      5       0.7455      1.00000
      6       1.2184      1.00000
      7       2.0581      1.00000
      8       3.2242      0.65669
      9       3.6948     -0.00453
     10       4.2620     -0.00000
     11       4.6957     -0.00000
     12       5.1648     -0.00000
     13       6.2320     -0.00000
     14       7.2826     -0.00000
     15       7.6088     -0.00000
     16       7.9657     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1823      1.00000
      2      -4.2367      1.00000
      3      -2.8467      1.00000
      4      -1.0055      1.00000
      5       0.7455      1.00000
      6       1.2184      1.00000
      7       2.0581      1.00000
      8       3.2242      0.65669
      9       3.6948     -0.00453
     10       4.2620     -0.00000
     11       4.6957     -0.00000
     12       5.1648     -0.00000
     13       6.2320     -0.00000
     14       7.2826     -0.00000
     15       7.6088     -0.00000
     16       7.9657     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1823      1.00000
      2      -4.2367      1.00000
      3      -2.8467      1.00000
      4      -1.0055      1.00000
      5       0.7455      1.00000
      6       1.2184      1.00000
      7       2.0581      1.00000
      8       3.2242      0.65669
      9       3.6948     -0.00453
     10       4.2620     -0.00000
     11       4.6957     -0.00000
     12       5.1648     -0.00000
     13       6.2320     -0.00000
     14       7.2826     -0.00000
     15       7.6088     -0.00000
     16       7.9657     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1823      1.00000
      2      -4.2367      1.00000
      3      -2.8467      1.00000
      4      -1.0055      1.00000
      5       0.7455      1.00000
      6       1.2184      1.00000
      7       2.0581      1.00000
      8       3.2242      0.65669
      9       3.6948     -0.00453
     10       4.2620     -0.00000
     11       4.6957     -0.00000
     12       5.1648     -0.00000
     13       6.2320     -0.00000
     14       7.2826     -0.00000
     15       7.6088     -0.00000
     16       7.9657     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1823      1.00000
      2      -4.2367      1.00000
      3      -2.8467      1.00000
      4      -1.0055      1.00000
      5       0.7455      1.00000
      6       1.2184      1.00000
      7       2.0581      1.00000
      8       3.2242      0.65669
      9       3.6948     -0.00453
     10       4.2620     -0.00000
     11       4.6957     -0.00000
     12       5.1648     -0.00000
     13       6.2320     -0.00000
     14       7.2826     -0.00000
     15       7.6088     -0.00000
     16       7.9657     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4707      1.00000
      2      -2.4349      1.00000
      3      -1.5380      1.00000
      4      -1.5174      1.00000
      5      -0.4063      1.00000
      6      -0.0023      1.00000
      7       1.5079      1.00000
      8       2.2021      1.00000
      9       3.3264      0.24105
     10       3.6895     -0.00500
     11       4.4305     -0.00000
     12       5.1238     -0.00000
     13       6.0823     -0.00000
     14       6.6743     -0.00000
     15       6.9387     -0.00000
     16       7.6542     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4707      1.00000
      2      -2.4349      1.00000
      3      -1.5380      1.00000
      4      -1.5174      1.00000
      5      -0.4063      1.00000
      6      -0.0023      1.00000
      7       1.5079      1.00000
      8       2.2021      1.00000
      9       3.3264      0.24106
     10       3.6895     -0.00500
     11       4.4305     -0.00000
     12       5.1238     -0.00000
     13       6.0823     -0.00000
     14       6.6743     -0.00000
     15       6.9387     -0.00000
     16       7.6542     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4707      1.00000
      2      -2.4349      1.00000
      3      -1.5380      1.00000
      4      -1.5174      1.00000
      5      -0.4063      1.00000
      6      -0.0023      1.00000
      7       1.5079      1.00000
      8       2.2021      1.00000
      9       3.3264      0.24106
     10       3.6895     -0.00500
     11       4.4305     -0.00000
     12       5.1238     -0.00000
     13       6.0823     -0.00000
     14       6.6743     -0.00000
     15       6.9387     -0.00000
     16       7.6541     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7502      1.00000
      2      -1.8198      1.00000
      3      -0.4847      1.00000
      4       0.2272      1.00000
      5       0.2760      1.00000
      6       0.9006      1.00000
      7       1.1128      1.00000
      8       1.3958      1.00000
      9       2.5405      1.00000
     10       2.5572      1.00000
     11       4.4377     -0.00000
     12       4.4409     -0.00000
     13       5.0605     -0.00000
     14       6.4670     -0.00000
     15       6.9869     -0.00000
     16       7.0019     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7502      1.00000
      2      -1.8198      1.00000
      3      -0.4847      1.00000
      4       0.2272      1.00000
      5       0.2760      1.00000
      6       0.9006      1.00000
      7       1.1128      1.00000
      8       1.3958      1.00000
      9       2.5405      1.00000
     10       2.5572      1.00000
     11       4.4377     -0.00000
     12       4.4409     -0.00000
     13       5.0605     -0.00000
     14       6.4670     -0.00000
     15       6.9869     -0.00000
     16       7.0019     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7502      1.00000
      2      -1.8198      1.00000
      3      -0.4847      1.00000
      4       0.2272      1.00000
      5       0.2760      1.00000
      6       0.9006      1.00000
      7       1.1128      1.00000
      8       1.3958      1.00000
      9       2.5405      1.00000
     10       2.5572      1.00000
     11       4.4377     -0.00000
     12       4.4409     -0.00000
     13       5.0605     -0.00000
     14       6.4670     -0.00000
     15       6.9869     -0.00000
     16       7.0019     -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
  8.062  13.762   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.762  23.486   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.762  23.486  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.532 -62.765   0.000  -0.045   0.000  -0.000  -0.027  -0.000
-62.765  33.519  -0.000   0.016  -0.000   0.000   0.016   0.000
  0.000  -0.000   2.100  -0.000  -0.000  -0.326   0.000   0.000
 -0.045   0.016  -0.000   1.631  -0.000  -0.000  -0.251   0.000
  0.000  -0.000  -0.000  -0.000   2.100   0.000  -0.000  -0.326
 -0.000   0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.027   0.016   0.000  -0.251  -0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.326  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.4157: real time    202.8518
    FORNL :  cpu time      0.4504: real time      0.4553
    FORCOR:  cpu time      1.9484: real time      1.9592
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.256E-05 0.366E-05 0.182E+03   0.376E-13 0.237E-13 -.181E+03   -.244E-05 -.400E-05 -.126E+01
   -.205E-05 0.266E-05 0.913E+02   0.582E-14 0.560E-14 -.914E+02   0.206E-05 -.159E-05 0.490E-01
   -.450E-05 -.665E-05 -.513E+00   -.144E-12 -.841E-13 0.494E+00   0.654E-05 0.604E-05 0.506E-01
   -.297E-05 0.201E-05 -.919E+02   0.130E-12 0.843E-13 0.919E+02   0.521E-05 -.489E-05 0.318E-01
   -.412E-05 0.215E-05 -.181E+03   -.391E-13 -.263E-13 0.180E+03   0.374E-05 -.204E-05 0.114E+01
 -----------------------------------------------------------------------------------------------
   -.114E-04 0.438E-05 -.791E-02   -.971E-14 0.313E-14 0.000E+00   0.151E-04 -.648E-05 0.165E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000000     -0.106925
      0.00000      0.00000      2.34386        -0.000000      0.000002     -0.010702
      1.42873      0.82488      4.66630         0.000001     -0.000000      0.028374
      2.85746      1.64976      6.99736         0.000002     -0.000002      0.053088
      0.00000      0.00000      9.36711        -0.000002      0.000000      0.036164
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000002      0.010009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89685449 eV

  energy  without entropy=      -13.88691539  energy(sigma->0) =      -13.89354146
 
 d Force =-0.6694205E-03[-0.752E-03,-0.587E-03]  d Energy =-0.6375516E-03-0.319E-04
 d Force =-0.1639547E+01[-0.164E+01,-0.164E+01]  d Ewald  =-0.1639547E+01 0.847E-07


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


    POTLOK:  cpu time      1.9461: real time      1.9569


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.243E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.3119
 eigenvalue spectrum of G is  5.3119


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


    WAVPRE:  cpu time      0.0061: real time      0.0721
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0670: real time      0.0674
    POTLOK:  cpu time      1.9474: real time      1.9590
    EDDIAG:  cpu time    277.9814: real time    280.2821
    CHARGE:  cpu time      0.2006: real time      0.2023
 writing wavefunctions
     LOOP+:  cpu time   3852.5212: real time   3884.9086


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


    POTLOK:  cpu time      0.7236: real time      0.7291
    SETDIJ:  cpu time      1.2455: real time      1.2506
    TRIAL :  cpu time    279.5701: real time    281.8897
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    281.7510: real time    284.0840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4327835E-02  (-0.2223303E-02)
 number of electron      15.0000000 magnetization      -0.0000144
 augmentation part       -0.0024685 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.34511970
  -Hartree energ DENC   =      -696.70717360
  -exchange      EXHF   =        33.24802520
  -V(xc)+E(xc)   XCENC  =       -83.55222773
  PAW double counting   =    102702.22405351  -102601.26949584
  entropy T*S    EENTRO =        -0.00934122
  eigenvalues    EBANDS =       -34.75284717
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89251892 eV

  energy without entropy =      -13.88317770  energy(sigma->0) =      -13.88940518
  exchange ACFDT corr.  =        -0.00971451  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7283
    SETDIJ:  cpu time      1.2405: real time      1.2458
    TRIAL :  cpu time    279.8699: real time    282.1943
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    282.0377: real time    284.3752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1740060E-02  (-0.2170495E-02)
 number of electron      15.0000000 magnetization      -0.0000145
 augmentation part       -0.0024674 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.34511970
  -Hartree energ DENC   =      -696.49687935
  -exchange      EXHF   =        33.24631801
  -V(xc)+E(xc)   XCENC  =       -83.55277439
  PAW double counting   =    102693.88678991  -102592.93220747
  entropy T*S    EENTRO =        -0.00935239
  eigenvalues    EBANDS =       -34.96266842
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89425898 eV

  energy without entropy =      -13.88490660  energy(sigma->0) =      -13.89114152
  exchange ACFDT corr.  =        -0.00971008  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7276
    SETDIJ:  cpu time      1.2449: real time      1.2507
    TRIAL :  cpu time    279.5167: real time    281.8486
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2011: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    281.6881: real time    284.0332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1769863E-02  (-0.1359660E-02)
 number of electron      15.0000000 magnetization      -0.0000145
 augmentation part       -0.0024675 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.34511970
  -Hartree energ DENC   =      -696.40824325
  -exchange      EXHF   =        33.24467365
  -V(xc)+E(xc)   XCENC  =       -83.55328096
  PAW double counting   =    102685.12100658  -102584.16644244
  entropy T*S    EENTRO =        -0.00937474
  eigenvalues    EBANDS =       -35.05089398
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89602885 eV

  energy without entropy =      -13.88665411  energy(sigma->0) =      -13.89290393
  exchange ACFDT corr.  =        -0.00971776  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7279
    SETDIJ:  cpu time      1.2363: real time      1.2416
    TRIAL :  cpu time    279.7481: real time    282.0863
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2005: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    281.9106: real time    284.2616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1025653E-02  (-0.6823653E-03)
 number of electron      15.0000000 magnetization      -0.0000146
 augmentation part       -0.0024695 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.34511970
  -Hartree energ DENC   =      -696.45130288
  -exchange      EXHF   =        33.24375492
  -V(xc)+E(xc)   XCENC  =       -83.55354247
  PAW double counting   =    102683.96918707  -102583.01469904
  entropy T*S    EENTRO =        -0.00938358
  eigenvalues    EBANDS =       -35.00758130
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89705450 eV

  energy without entropy =      -13.88767092  energy(sigma->0) =      -13.89392664
  exchange ACFDT corr.  =        -0.00973762  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2438: real time      1.2490
    TRIAL :  cpu time    279.8500: real time    282.1931
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2010: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    282.0217: real time    284.3772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4860791E-03  (-0.2608506E-03)
 number of electron      15.0000000 magnetization      -0.0000146
 augmentation part       -0.0024697 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.34511970
  -Hartree energ DENC   =      -696.48359122
  -exchange      EXHF   =        33.24338467
  -V(xc)+E(xc)   XCENC  =       -83.55364706
  PAW double counting   =    102693.95490979  -102593.00052513
  entropy T*S    EENTRO =        -0.00938318
  eigenvalues    EBANDS =       -34.97519200
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89754058 eV

  energy without entropy =      -13.88815740  energy(sigma->0) =      -13.89441285
  exchange ACFDT corr.  =        -0.00974264  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7279
    SETDIJ:  cpu time      1.2482: real time      1.2536
    TRIAL :  cpu time    280.0468: real time    282.3667
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    282.2218: real time    284.5547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1914916E-03  (-0.1328545E-03)
 number of electron      15.0000000 magnetization      -0.0000147
 augmentation part       -0.0024659 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.34511970
  -Hartree energ DENC   =      -696.46732950
  -exchange      EXHF   =        33.24326662
  -V(xc)+E(xc)   XCENC  =       -83.55368751
  PAW double counting   =    102712.43465635  -102611.48031668
  entropy T*S    EENTRO =        -0.00938241
  eigenvalues    EBANDS =       -34.99144212
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89773207 eV

  energy without entropy =      -13.88834966  energy(sigma->0) =      -13.89460460
  exchange ACFDT corr.  =        -0.00973757  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7277
    SETDIJ:  cpu time      1.2334: real time      1.2386
    TRIAL :  cpu time    279.7593: real time    282.0846
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2009: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    281.9188: real time    284.2570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9531263E-04  (-0.7567693E-04)
 number of electron      15.0000000 magnetization      -0.0000147
 augmentation part       -0.0024595 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.34511970
  -Hartree energ DENC   =      -696.45062097
  -exchange      EXHF   =        33.24327206
  -V(xc)+E(xc)   XCENC  =       -83.55368743
  PAW double counting   =    102735.24637864  -102634.29210028
  entropy T*S    EENTRO =        -0.00938312
  eigenvalues    EBANDS =       -35.00819094
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89782738 eV

  energy without entropy =      -13.88844426  energy(sigma->0) =      -13.89469968
  exchange ACFDT corr.  =        -0.00973163  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7278
    SETDIJ:  cpu time      1.2306: real time      1.2359
    TRIAL :  cpu time    278.9207: real time    281.2361
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    281.0786: real time    283.4070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6244042E-04  (-0.5150544E-04)
 number of electron      15.0000000 magnetization      -0.0000147
 augmentation part       -0.0024519 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.34511970
  -Hartree energ DENC   =      -696.45822499
  -exchange      EXHF   =        33.24332572
  -V(xc)+E(xc)   XCENC  =       -83.55366743
  PAW double counting   =    102757.95708990  -102657.00282453
  entropy T*S    EENTRO =        -0.00938452
  eigenvalues    EBANDS =       -35.00070931
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89788982 eV

  energy without entropy =      -13.88850530  energy(sigma->0) =      -13.89476165
  exchange ACFDT corr.  =        -0.00972910  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2435: real time      1.2491
    TRIAL :  cpu time    280.5994: real time    282.9357
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2011: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    282.7699: real time    285.1192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4221588E-04  (-0.3531148E-04)
 number of electron      15.0000000 magnetization      -0.0000147
 augmentation part       -0.0024443 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.34511970
  -Hartree energ DENC   =      -696.47160875
  -exchange      EXHF   =        33.24334502
  -V(xc)+E(xc)   XCENC  =       -83.55365948
  PAW double counting   =    102778.90242419  -102677.94817383
  entropy T*S    EENTRO =        -0.00938462
  eigenvalues    EBANDS =       -34.98737863
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89793204 eV

  energy without entropy =      -13.88854742  energy(sigma->0) =      -13.89480383
  exchange ACFDT corr.  =        -0.00972520  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2363: real time      1.2420
    TRIAL :  cpu time    279.4498: real time    281.7697
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    281.6133: real time    283.9462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2901243E-04  (-0.2007388E-04)
 number of electron      15.0000000 magnetization      -0.0000147
 augmentation part       -0.0024369 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.34511970
  -Hartree energ DENC   =      -696.47090591
  -exchange      EXHF   =        33.24329315
  -V(xc)+E(xc)   XCENC  =       -83.55367613
  PAW double counting   =    102797.60917693  -102696.65491999
  entropy T*S    EENTRO =        -0.00938269
  eigenvalues    EBANDS =       -34.98804843
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89796105 eV

  energy without entropy =      -13.88857836  energy(sigma->0) =      -13.89483349
  exchange ACFDT corr.  =        -0.00972100  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7277
    SETDIJ:  cpu time      1.2350: real time      1.2402
    TRIAL :  cpu time    279.3541: real time    281.6817
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    281.5155: real time    283.8559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1643738E-04  (-0.1131825E-04)
 number of electron      15.0000000 magnetization      -0.0000147
 augmentation part       -0.0024299 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.34511970
  -Hartree energ DENC   =      -696.46084857
  -exchange      EXHF   =        33.24320583
  -V(xc)+E(xc)   XCENC  =       -83.55370392
  PAW double counting   =    102814.80308476  -102713.84882970
  entropy T*S    EENTRO =        -0.00938068
  eigenvalues    EBANDS =       -34.99800714
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89797749 eV

  energy without entropy =      -13.88859680  energy(sigma->0) =      -13.89485059
  exchange ACFDT corr.  =        -0.00971498  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7209: real time      0.7284
    SETDIJ:  cpu time      1.2328: real time      1.2383
    TRIAL :  cpu time    280.3492: real time    282.6910
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    278.3335: real time    280.6539
    CHARGE:  cpu time      0.2004: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    560.8402: real time    565.5172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8816831E-05  (-0.5521635E-05)
 number of electron      15.0000000 magnetization      -0.0000147
 augmentation part       -0.0024235 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.34511970
  -Hartree energ DENC   =      -696.45591129
  -exchange      EXHF   =        33.24310159
  -V(xc)+E(xc)   XCENC  =       -83.55372229
  PAW double counting   =    102830.51765611  -102729.56339764
  entropy T*S    EENTRO =        -0.00937978
  eigenvalues    EBANDS =       -35.00287190
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89798631 eV

  energy without entropy =      -13.88860653  energy(sigma->0) =      -13.89485971
  exchange ACFDT corr.  =        -0.00970956  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0024


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7581       2 -69.7992       3 -69.8803       4 -69.7912       5 -69.7541
 
 
 
 E-fermi :   3.2664     XC(G=0):  -5.1199     alpha+bet : -8.9779

 Fermi energy:         3.2664043173

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8981      1.00000
      2      -9.9726      1.00000
      3      -8.5872      1.00000
      4      -6.7221      1.00000
      5      -4.3207      1.00000
      6      -1.5565      1.00000
      7       1.6336      1.00000
      8       4.6355     -0.00000
      9       5.3904     -0.00000
     10       7.9212     -0.00000
     11       7.9875     -0.00000
     12      11.8889      0.00000
     13      12.1870      0.00000
     14      16.0609      0.00000
     15      16.1610      0.00000
     16      16.2934      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5976      1.00000
      2      -9.6718      1.00000
      3      -8.2852      1.00000
      4      -6.4175      1.00000
      5      -4.0091      1.00000
      6      -1.2523      1.00000
      7       1.9424      1.00000
      8       4.8990     -0.00000
      9       5.6416     -0.00000
     10       8.1622     -0.00000
     11       8.2244     -0.00000
     12      12.0217      0.00000
     13      12.2858      0.00000
     14      12.4793      0.00000
     15      13.2501      0.00000
     16      14.0423      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5976      1.00000
      2      -9.6718      1.00000
      3      -8.2852      1.00000
      4      -6.4175      1.00000
      5      -4.0091      1.00000
      6      -1.2523      1.00000
      7       1.9424      1.00000
      8       4.8990     -0.00000
      9       5.6416     -0.00000
     10       8.1622     -0.00000
     11       8.2244     -0.00000
     12      12.0217      0.00000
     13      12.2858      0.00000
     14      12.4792      0.00000
     15      13.2507      0.00000
     16      14.0116      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5976      1.00000
      2      -9.6718      1.00000
      3      -8.2852      1.00000
      4      -6.4175      1.00000
      5      -4.0091      1.00000
      6      -1.2523      1.00000
      7       1.9424      1.00000
      8       4.8990     -0.00000
      9       5.6416     -0.00000
     10       8.1622     -0.00000
     11       8.2244     -0.00000
     12      12.0217      0.00000
     13      12.2858      0.00000
     14      12.4792      0.00000
     15      13.2503      0.00000
     16      14.0631      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6960      1.00000
      2      -8.7691      1.00000
      3      -7.3786      1.00000
      4      -5.5040      1.00000
      5      -3.0776      1.00000
      6      -0.3434      1.00000
      7       2.8340      1.00464
      8       5.6382     -0.00000
      9       6.3789     -0.00000
     10       7.9988     -0.00000
     11       8.7546      0.00000
     12       8.9107      0.00000
     13       9.3302      0.00000
     14      10.0741      0.00000
     15      11.5888      0.00000
     16      12.4183      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6960      1.00000
      2      -8.7691      1.00000
      3      -7.3786      1.00000
      4      -5.5040      1.00000
      5      -3.0776      1.00000
      6      -0.3434      1.00000
      7       2.8340      1.00464
      8       5.6381     -0.00000
      9       6.3789     -0.00000
     10       7.9988     -0.00000
     11       8.7546      0.00000
     12       8.9107      0.00000
     13       9.3302      0.00000
     14      10.0741      0.00000
     15      11.5888      0.00000
     16      12.6072      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6960      1.00000
      2      -8.7691      1.00000
      3      -7.3786      1.00000
      4      -5.5040      1.00000
      5      -3.0776      1.00000
      6      -0.3434      1.00000
      7       2.8340      1.00464
      8       5.6381     -0.00000
      9       6.3789     -0.00000
     10       7.9988     -0.00000
     11       8.7546      0.00000
     12       8.9107      0.00000
     13       9.3302      0.00000
     14      10.0741      0.00000
     15      11.5893      0.00000
     16      12.7120      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1910      1.00000
      2      -7.2624      1.00000
      3      -5.8663      1.00000
      4      -3.9840      1.00000
      5      -1.5455      1.00000
      6       1.1226      1.00000
      7       3.5581     -0.02925
      8       4.4305     -0.00000
      9       5.0259     -0.00000
     10       6.0816     -0.00000
     11       7.0956     -0.00000
     12       7.6671     -0.00000
     13       7.8370     -0.00000
     14       9.7664      0.00000
     15      10.1279      0.00000
     16      10.3710      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1910      1.00000
      2      -7.2624      1.00000
      3      -5.8663      1.00000
      4      -3.9840      1.00000
      5      -1.5455      1.00000
      6       1.1226      1.00000
      7       3.5581     -0.02924
      8       4.4305     -0.00000
      9       5.0259     -0.00000
     10       6.0816     -0.00000
     11       7.0956     -0.00000
     12       7.6671     -0.00000
     13       7.8370     -0.00000
     14       9.7664      0.00000
     15      10.1279      0.00000
     16      10.3711      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1910      1.00000
      2      -7.2624      1.00000
      3      -5.8663      1.00000
      4      -3.9840      1.00000
      5      -1.5455      1.00000
      6       1.1226      1.00000
      7       3.5581     -0.02925
      8       4.4305     -0.00000
      9       5.0259     -0.00000
     10       6.0816     -0.00000
     11       7.0956     -0.00000
     12       7.6671     -0.00000
     13       7.8370     -0.00000
     14       9.7664      0.00000
     15      10.1279      0.00000
     16      10.3710      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0772      1.00000
      2      -5.1478      1.00000
      3      -3.7504      1.00000
      4      -1.8871      1.00000
      5      -0.1315      1.00000
      6       0.3520      1.00000
      7       1.2093      1.00000
      8       2.4653      1.00000
      9       3.4003      0.04945
     10       4.2164     -0.00000
     11       6.2464     -0.00000
     12       6.5828     -0.00000
     13       8.6106     -0.00000
     14       9.0311      0.00000
     15       9.3996      0.00000
     16      10.6038      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0772      1.00000
      2      -5.1478      1.00000
      3      -3.7504      1.00000
      4      -1.8871      1.00000
      5      -0.1315      1.00000
      6       0.3520      1.00000
      7       1.2093      1.00000
      8       2.4653      1.00000
      9       3.4003      0.04945
     10       4.2164     -0.00000
     11       6.2464     -0.00000
     12       6.5828     -0.00000
     13       8.6106     -0.00000
     14       9.0311      0.00000
     15       9.3996      0.00000
     16      10.6181      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0772      1.00000
      2      -5.1478      1.00000
      3      -3.7504      1.00000
      4      -1.8871      1.00000
      5      -0.1315      1.00000
      6       0.3520      1.00000
      7       1.2093      1.00000
      8       2.4653      1.00000
      9       3.4003      0.04945
     10       4.2164     -0.00000
     11       6.2464     -0.00000
     12       6.5828     -0.00000
     13       8.6106     -0.00000
     14       9.0311      0.00000
     15       9.3996      0.00000
     16      10.5632      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3679      1.00000
      2      -3.3352      1.00000
      3      -2.4430      1.00000
      4      -2.4308      1.00000
      5      -1.2891      1.00000
      6      -0.8827      1.00000
      7       0.6614      1.00000
      8       1.3736      1.00000
      9       3.4002      0.04993
     10       3.5082     -0.03545
     11       5.7071     -0.00000
     12       6.0387     -0.00000
     13       8.4038     -0.00000
     14       8.8728      0.00000
     15      10.5045      0.00000
     16      10.6639      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3679      1.00000
      2      -3.3352      1.00000
      3      -2.4430      1.00000
      4      -2.4308      1.00000
      5      -1.2891      1.00000
      6      -0.8827      1.00000
      7       0.6614      1.00000
      8       1.3736      1.00000
      9       3.4002      0.04993
     10       3.5082     -0.03545
     11       5.7071     -0.00000
     12       6.0387     -0.00000
     13       8.4038     -0.00000
     14       8.8728      0.00000
     15      10.2566      0.00000
     16      10.5630      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3679      1.00000
      2      -3.3352      1.00000
      3      -2.4430      1.00000
      4      -2.4308      1.00000
      5      -1.2891      1.00000
      6      -0.8827      1.00000
      7       0.6614      1.00000
      8       1.3736      1.00000
      9       3.4002      0.04994
     10       3.5082     -0.03545
     11       5.7071     -0.00000
     12       6.0387     -0.00000
     13       8.4038     -0.00000
     14       8.8728      0.00000
     15      10.2651      0.00000
     16      10.5658      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9966      1.00000
      2      -9.0700      1.00000
      3      -7.6809      1.00000
      4      -5.8084      1.00000
      5      -3.3875      1.00000
      6      -0.6454      1.00000
      7       2.5445      1.00000
      8       5.4101     -0.00000
      9       6.1393     -0.00000
     10       8.6095     -0.00000
     11       8.6329     -0.00000
     12      10.4771      0.00000
     13      10.5291      0.00000
     14      11.0236      0.00000
     15      11.1862      0.00000
     16      12.0516      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9966      1.00000
      2      -9.0700      1.00000
      3      -7.6809      1.00000
      4      -5.8084      1.00000
      5      -3.3875      1.00000
      6      -0.6454      1.00000
      7       2.5445      1.00000
      8       5.4101     -0.00000
      9       6.1393     -0.00000
     10       8.6095     -0.00000
     11       8.6329     -0.00000
     12      10.4771      0.00000
     13      10.5291      0.00000
     14      11.0240      0.00000
     15      11.1851      0.00000
     16      12.0834      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9966      1.00000
      2      -9.0700      1.00000
      3      -7.6809      1.00000
      4      -5.8084      1.00000
      5      -3.3875      1.00000
      6      -0.6454      1.00000
      7       2.5445      1.00000
      8       5.4101     -0.00000
      9       6.1393     -0.00000
     10       8.6095     -0.00000
     11       8.6329     -0.00000
     12      10.4771      0.00000
     13      10.5291      0.00000
     14      11.0236      0.00000
     15      11.1855      0.00000
     16      12.0551      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7933      1.00000
      2      -7.8653      1.00000
      3      -6.4715      1.00000
      4      -4.5913      1.00000
      5      -2.1535      1.00000
      6       0.5527      1.00000
      7       3.6474     -0.01062
      8       5.8526     -0.00000
      9       6.7055     -0.00000
     10       7.0486     -0.00000
     11       7.2097     -0.00000
     12       8.2229     -0.00000
     13       8.7961      0.00000
     14       9.3937      0.00000
     15       9.7981      0.00000
     16       9.9701      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7933      1.00000
      2      -7.8653      1.00000
      3      -6.4715      1.00000
      4      -4.5913      1.00000
      5      -2.1535      1.00000
      6       0.5527      1.00000
      7       3.6474     -0.01062
      8       5.8526     -0.00000
      9       6.7055     -0.00000
     10       7.0486     -0.00000
     11       7.2097     -0.00000
     12       8.2229     -0.00000
     13       8.7961      0.00000
     14       9.3916      0.00000
     15       9.7921      0.00000
     16       9.9685      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7933      1.00000
      2      -7.8653      1.00000
      3      -6.4715      1.00000
      4      -4.5913      1.00000
      5      -2.1535      1.00000
      6       0.5527      1.00000
      7       3.6474     -0.01062
      8       5.8526     -0.00000
      9       6.7055     -0.00000
     10       7.0486     -0.00000
     11       7.2097     -0.00000
     12       8.2229     -0.00000
     13       8.7963      0.00000
     14       9.3977      0.00000
     15       9.7975      0.00000
     16       9.9516      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7933      1.00000
      2      -7.8653      1.00000
      3      -6.4715      1.00000
      4      -4.5913      1.00000
      5      -2.1535      1.00000
      6       0.5527      1.00000
      7       3.6474     -0.01062
      8       5.8526     -0.00000
      9       6.7055     -0.00000
     10       7.0486     -0.00000
     11       7.2097     -0.00000
     12       8.2229     -0.00000
     13       8.7961      0.00000
     14       9.3892      0.00000
     15       9.7949      0.00000
     16       9.9699      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7933      1.00000
      2      -7.8653      1.00000
      3      -6.4715      1.00000
      4      -4.5913      1.00000
      5      -2.1535      1.00000
      6       0.5527      1.00000
      7       3.6474     -0.01062
      8       5.8526     -0.00000
      9       6.7055     -0.00000
     10       7.0486     -0.00000
     11       7.2097     -0.00000
     12       8.2229     -0.00000
     13       8.7960      0.00000
     14       9.3878      0.00000
     15       9.7998      0.00000
     16       9.9525      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7933      1.00000
      2      -7.8653      1.00000
      3      -6.4715      1.00000
      4      -4.5913      1.00000
      5      -2.1535      1.00000
      6       0.5527      1.00000
      7       3.6474     -0.01062
      8       5.8526     -0.00000
      9       6.7055     -0.00000
     10       7.0486     -0.00000
     11       7.2097     -0.00000
     12       8.2229     -0.00000
     13       8.7961      0.00000
     14       9.3879      0.00000
     15       9.7945      0.00000
     16       9.9199      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9835      1.00000
      2      -6.0541      1.00000
      3      -4.6561      1.00000
      4      -2.7750      1.00000
      5      -0.3676      1.00000
      6       1.8066      1.00000
      7       2.4542      1.00000
      8       3.2261      0.66267
      9       4.4304     -0.00000
     10       5.5063     -0.00000
     11       6.1325     -0.00000
     12       7.4704     -0.00000
     13       8.0979     -0.00000
     14       8.3962     -0.00000
     15       8.7073     -0.00000
     16       8.9218      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9835      1.00000
      2      -6.0541      1.00000
      3      -4.6561      1.00000
      4      -2.7750      1.00000
      5      -0.3676      1.00000
      6       1.8066      1.00000
      7       2.4542      1.00000
      8       3.2261      0.66269
      9       4.4304     -0.00000
     10       5.5063     -0.00000
     11       6.1325     -0.00000
     12       7.4704     -0.00000
     13       8.0979     -0.00000
     14       8.3962     -0.00000
     15       8.7073     -0.00000
     16       8.9218      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9835      1.00000
      2      -6.0541      1.00000
      3      -4.6561      1.00000
      4      -2.7750      1.00000
      5      -0.3676      1.00000
      6       1.8066      1.00000
      7       2.4542      1.00000
      8       3.2261      0.66268
      9       4.4304     -0.00000
     10       5.5063     -0.00000
     11       6.1325     -0.00000
     12       7.4704     -0.00000
     13       8.0979     -0.00000
     14       8.3962     -0.00000
     15       8.7074     -0.00000
     16       8.9228      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9835      1.00000
      2      -6.0541      1.00000
      3      -4.6561      1.00000
      4      -2.7750      1.00000
      5      -0.3676      1.00000
      6       1.8066      1.00000
      7       2.4542      1.00000
      8       3.2261      0.66268
      9       4.4304     -0.00000
     10       5.5063     -0.00000
     11       6.1325     -0.00000
     12       7.4704     -0.00000
     13       8.0979     -0.00000
     14       8.3962     -0.00000
     15       8.7073     -0.00000
     16       8.9218      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9835      1.00000
      2      -6.0541      1.00000
      3      -4.6561      1.00000
      4      -2.7750      1.00000
      5      -0.3676      1.00000
      6       1.8066      1.00000
      7       2.4542      1.00000
      8       3.2261      0.66268
      9       4.4304     -0.00000
     10       5.5063     -0.00000
     11       6.1325     -0.00000
     12       7.4704     -0.00000
     13       8.0979     -0.00000
     14       8.3962     -0.00000
     15       8.7073     -0.00000
     16       8.9218      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9835      1.00000
      2      -6.0541      1.00000
      3      -4.6561      1.00000
      4      -2.7750      1.00000
      5      -0.3676      1.00000
      6       1.8066      1.00000
      7       2.4542      1.00000
      8       3.2261      0.66269
      9       4.4304     -0.00000
     10       5.5063     -0.00000
     11       6.1325     -0.00000
     12       7.4704     -0.00000
     13       8.0979     -0.00000
     14       8.3962     -0.00000
     15       8.7073     -0.00000
     16       8.9221      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5607      1.00000
      2      -3.6356      1.00000
      3      -2.2551      1.00000
      4      -1.5416      1.00000
      5      -0.7685      1.00000
      6      -0.3567      1.00000
      7       0.8899      1.00000
      8       2.3036      1.00000
      9       2.8459      1.00573
     10       4.7186     -0.00000
     11       5.0838     -0.00000
     12       6.9109     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4256     -0.00000
     16       9.3287      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5607      1.00000
      2      -3.6356      1.00000
      3      -2.2551      1.00000
      4      -1.5416      1.00000
      5      -0.7685      1.00000
      6      -0.3567      1.00000
      7       0.8899      1.00000
      8       2.3036      1.00000
      9       2.8459      1.00573
     10       4.7186     -0.00000
     11       5.0838     -0.00000
     12       6.9109     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4256     -0.00000
     16       9.3369      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5607      1.00000
      2      -3.6356      1.00000
      3      -2.2551      1.00000
      4      -1.5416      1.00000
      5      -0.7685      1.00000
      6      -0.3567      1.00000
      7       0.8899      1.00000
      8       2.3036      1.00000
      9       2.8459      1.00573
     10       4.7186     -0.00000
     11       5.0838     -0.00000
     12       6.9109     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4257     -0.00000
     16       9.3264      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5607      1.00000
      2      -3.6356      1.00000
      3      -2.2551      1.00000
      4      -1.5416      1.00000
      5      -0.7685      1.00000
      6      -0.3567      1.00000
      7       0.8899      1.00000
      8       2.3036      1.00000
      9       2.8459      1.00573
     10       4.7186     -0.00000
     11       5.0838     -0.00000
     12       6.9109     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4256     -0.00000
     16       9.3293      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5607      1.00000
      2      -3.6356      1.00000
      3      -2.2551      1.00000
      4      -1.5416      1.00000
      5      -0.7685      1.00000
      6      -0.3567      1.00000
      7       0.8899      1.00000
      8       2.3036      1.00000
      9       2.8459      1.00573
     10       4.7186     -0.00000
     11       5.0838     -0.00000
     12       6.9109     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4256     -0.00000
     16       9.3725      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5607      1.00000
      2      -3.6356      1.00000
      3      -2.2551      1.00000
      4      -1.5416      1.00000
      5      -0.7685      1.00000
      6      -0.3567      1.00000
      7       0.8899      1.00000
      8       2.3036      1.00000
      9       2.8459      1.00573
     10       4.7186     -0.00000
     11       5.0838     -0.00000
     12       6.9109     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4256     -0.00000
     16       9.3242      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2849      1.00000
      2      -6.3559      1.00000
      3      -4.9586      1.00000
      4      -3.0750      1.00000
      5      -0.6441      1.00000
      6       1.9717      1.00000
      7       4.2612     -0.00000
      8       4.6711     -0.00000
      9       5.2991     -0.00000
     10       5.5656     -0.00000
     11       6.0988     -0.00000
     12       6.5907     -0.00000
     13       7.1227     -0.00000
     14       7.8437     -0.00000
     15       8.4139     -0.00000
     16       8.7022     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2849      1.00000
      2      -6.3559      1.00000
      3      -4.9586      1.00000
      4      -3.0750      1.00000
      5      -0.6441      1.00000
      6       1.9717      1.00000
      7       4.2612     -0.00000
      8       4.6711     -0.00000
      9       5.2991     -0.00000
     10       5.5656     -0.00000
     11       6.0988     -0.00000
     12       6.5907     -0.00000
     13       7.1227     -0.00000
     14       7.8450     -0.00000
     15       8.4137     -0.00000
     16       8.7796      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2849      1.00000
      2      -6.3559      1.00000
      3      -4.9586      1.00000
      4      -3.0750      1.00000
      5      -0.6441      1.00000
      6       1.9717      1.00000
      7       4.2612     -0.00000
      8       4.6711     -0.00000
      9       5.2991     -0.00000
     10       5.5656     -0.00000
     11       6.0988     -0.00000
     12       6.5907     -0.00000
     13       7.1227     -0.00000
     14       7.8435     -0.00000
     15       8.4147     -0.00000
     16       8.6866     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1640      1.00000
      2      -4.2370      1.00000
      3      -2.8460      1.00000
      4      -0.9941      1.00000
      5       0.7629      1.00000
      6       1.2168      1.00000
      7       2.0575      1.00000
      8       3.2275      0.65856
      9       3.7062     -0.00392
     10       4.2661     -0.00000
     11       4.7011     -0.00000
     12       5.1687     -0.00000
     13       6.2328     -0.00000
     14       7.2712     -0.00000
     15       7.6015     -0.00000
     16       7.9739     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1640      1.00000
      2      -4.2370      1.00000
      3      -2.8460      1.00000
      4      -0.9941      1.00000
      5       0.7629      1.00000
      6       1.2168      1.00000
      7       2.0575      1.00000
      8       3.2275      0.65856
      9       3.7062     -0.00392
     10       4.2661     -0.00000
     11       4.7011     -0.00000
     12       5.1687     -0.00000
     13       6.2328     -0.00000
     14       7.2712     -0.00000
     15       7.6015     -0.00000
     16       7.9738     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1640      1.00000
      2      -4.2370      1.00000
      3      -2.8460      1.00000
      4      -0.9941      1.00000
      5       0.7629      1.00000
      6       1.2168      1.00000
      7       2.0575      1.00000
      8       3.2275      0.65856
      9       3.7062     -0.00392
     10       4.2661     -0.00000
     11       4.7011     -0.00000
     12       5.1687     -0.00000
     13       6.2328     -0.00000
     14       7.2712     -0.00000
     15       7.6015     -0.00000
     16       7.9739     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1640      1.00000
      2      -4.2370      1.00000
      3      -2.8460      1.00000
      4      -0.9941      1.00000
      5       0.7629      1.00000
      6       1.2168      1.00000
      7       2.0575      1.00000
      8       3.2275      0.65856
      9       3.7062     -0.00392
     10       4.2661     -0.00000
     11       4.7011     -0.00000
     12       5.1687     -0.00000
     13       6.2328     -0.00000
     14       7.2712     -0.00000
     15       7.6015     -0.00000
     16       7.9738     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1640      1.00000
      2      -4.2370      1.00000
      3      -2.8460      1.00000
      4      -0.9941      1.00000
      5       0.7629      1.00000
      6       1.2168      1.00000
      7       2.0575      1.00000
      8       3.2275      0.65856
      9       3.7062     -0.00392
     10       4.2661     -0.00000
     11       4.7011     -0.00000
     12       5.1687     -0.00000
     13       6.2328     -0.00000
     14       7.2712     -0.00000
     15       7.6015     -0.00000
     16       7.9738     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1640      1.00000
      2      -4.2370      1.00000
      3      -2.8460      1.00000
      4      -0.9941      1.00000
      5       0.7629      1.00000
      6       1.2168      1.00000
      7       2.0575      1.00000
      8       3.2275      0.65856
      9       3.7062     -0.00392
     10       4.2661     -0.00000
     11       4.7011     -0.00000
     12       5.1687     -0.00000
     13       6.2328     -0.00000
     14       7.2712     -0.00000
     15       7.6015     -0.00000
     16       7.9739     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4522      1.00000
      2      -2.4151      1.00000
      3      -1.5351      1.00000
      4      -1.5205      1.00000
      5      -0.4057      1.00000
      6      -0.0005      1.00000
      7       1.5200      1.00000
      8       2.2105      1.00000
      9       3.3480      0.18186
     10       3.6869     -0.00561
     11       4.4232     -0.00000
     12       5.1218     -0.00000
     13       6.0808     -0.00000
     14       6.6771     -0.00000
     15       6.9365     -0.00000
     16       7.6639     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4522      1.00000
      2      -2.4151      1.00000
      3      -1.5351      1.00000
      4      -1.5205      1.00000
      5      -0.4057      1.00000
      6      -0.0005      1.00000
      7       1.5200      1.00000
      8       2.2105      1.00000
      9       3.3480      0.18186
     10       3.6869     -0.00561
     11       4.4232     -0.00000
     12       5.1218     -0.00000
     13       6.0808     -0.00000
     14       6.6771     -0.00000
     15       6.9365     -0.00000
     16       7.6639     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4522      1.00000
      2      -2.4151      1.00000
      3      -1.5351      1.00000
      4      -1.5205      1.00000
      5      -0.4057      1.00000
      6      -0.0005      1.00000
      7       1.5200      1.00000
      8       2.2105      1.00000
      9       3.3480      0.18186
     10       3.6869     -0.00561
     11       4.4232     -0.00000
     12       5.1218     -0.00000
     13       6.0808     -0.00000
     14       6.6771     -0.00000
     15       6.9365     -0.00000
     16       7.6639     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7307      1.00000
      2      -1.8198      1.00000
      3      -0.4836      1.00000
      4       0.2470      1.00000
      5       0.2972      1.00000
      6       0.9098      1.00000
      7       1.1098      1.00000
      8       1.4006      1.00000
      9       2.5443      1.00000
     10       2.5585      1.00000
     11       4.4323     -0.00000
     12       4.4493     -0.00000
     13       5.0686     -0.00000
     14       6.4655     -0.00000
     15       6.9777     -0.00000
     16       6.9987     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7307      1.00000
      2      -1.8198      1.00000
      3      -0.4836      1.00000
      4       0.2470      1.00000
      5       0.2972      1.00000
      6       0.9098      1.00000
      7       1.1098      1.00000
      8       1.4006      1.00000
      9       2.5443      1.00000
     10       2.5585      1.00000
     11       4.4323     -0.00000
     12       4.4493     -0.00000
     13       5.0686     -0.00000
     14       6.4655     -0.00000
     15       6.9777     -0.00000
     16       6.9987     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7307      1.00000
      2      -1.8198      1.00000
      3      -0.4836      1.00000
      4       0.2470      1.00000
      5       0.2972      1.00000
      6       0.9098      1.00000
      7       1.1098      1.00000
      8       1.4006      1.00000
      9       2.5443      1.00000
     10       2.5585      1.00000
     11       4.4323     -0.00000
     12       4.4493     -0.00000
     13       5.0686     -0.00000
     14       6.4655     -0.00000
     15       6.9777     -0.00000
     16       6.9987     -0.00000
 Fermi energy:         3.2664043173

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8981      1.00000
      2      -9.9726      1.00000
      3      -8.5872      1.00000
      4      -6.7221      1.00000
      5      -4.3207      1.00000
      6      -1.5565      1.00000
      7       1.6336      1.00000
      8       4.6355     -0.00000
      9       5.3904     -0.00000
     10       7.9212     -0.00000
     11       7.9875     -0.00000
     12      11.8889      0.00000
     13      12.1870      0.00000
     14      16.0633      0.00000
     15      16.1225      0.00000
     16      16.5345      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5977      1.00000
      2      -9.6718      1.00000
      3      -8.2852      1.00000
      4      -6.4175      1.00000
      5      -4.0091      1.00000
      6      -1.2523      1.00000
      7       1.9424      1.00000
      8       4.8990     -0.00000
      9       5.6416     -0.00000
     10       8.1622     -0.00000
     11       8.2244     -0.00000
     12      12.0217      0.00000
     13      12.2858      0.00000
     14      12.4792      0.00000
     15      13.2502      0.00000
     16      14.1535      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5977      1.00000
      2      -9.6718      1.00000
      3      -8.2852      1.00000
      4      -6.4175      1.00000
      5      -4.0091      1.00000
      6      -1.2523      1.00000
      7       1.9424      1.00000
      8       4.8990     -0.00000
      9       5.6416     -0.00000
     10       8.1622     -0.00000
     11       8.2244     -0.00000
     12      12.0217      0.00000
     13      12.2858      0.00000
     14      12.4792      0.00000
     15      13.2501      0.00000
     16      14.0112      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5977      1.00000
      2      -9.6718      1.00000
      3      -8.2852      1.00000
      4      -6.4175      1.00000
      5      -4.0091      1.00000
      6      -1.2523      1.00000
      7       1.9424      1.00000
      8       4.8990     -0.00000
      9       5.6416     -0.00000
     10       8.1622     -0.00000
     11       8.2244     -0.00000
     12      12.0217      0.00000
     13      12.2858      0.00000
     14      12.4792      0.00000
     15      13.2502      0.00000
     16      14.1158      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6960      1.00000
      2      -8.7691      1.00000
      3      -7.3786      1.00000
      4      -5.5040      1.00000
      5      -3.0776      1.00000
      6      -0.3434      1.00000
      7       2.8340      1.00464
      8       5.6381     -0.00000
      9       6.3789     -0.00000
     10       7.9988     -0.00000
     11       8.7546      0.00000
     12       8.9107      0.00000
     13       9.3301      0.00000
     14      10.0741      0.00000
     15      11.5948      0.00000
     16      12.4560      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6960      1.00000
      2      -8.7691      1.00000
      3      -7.3786      1.00000
      4      -5.5040      1.00000
      5      -3.0776      1.00000
      6      -0.3434      1.00000
      7       2.8340      1.00464
      8       5.6381     -0.00000
      9       6.3789     -0.00000
     10       7.9988     -0.00000
     11       8.7546      0.00000
     12       8.9107      0.00000
     13       9.3301      0.00000
     14      10.0741      0.00000
     15      11.5887      0.00000
     16      12.6992      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6960      1.00000
      2      -8.7691      1.00000
      3      -7.3786      1.00000
      4      -5.5040      1.00000
      5      -3.0776      1.00000
      6      -0.3434      1.00000
      7       2.8340      1.00464
      8       5.6381     -0.00000
      9       6.3789     -0.00000
     10       7.9988     -0.00000
     11       8.7546      0.00000
     12       8.9107      0.00000
     13       9.3301      0.00000
     14      10.0741      0.00000
     15      11.5888      0.00000
     16      12.3921      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1910      1.00000
      2      -7.2624      1.00000
      3      -5.8663      1.00000
      4      -3.9840      1.00000
      5      -1.5455      1.00000
      6       1.1226      1.00000
      7       3.5581     -0.02925
      8       4.4305     -0.00000
      9       5.0259     -0.00000
     10       6.0816     -0.00000
     11       7.0956     -0.00000
     12       7.6671     -0.00000
     13       7.8370     -0.00000
     14       9.7664      0.00000
     15      10.1279      0.00000
     16      10.3710      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1910      1.00000
      2      -7.2624      1.00000
      3      -5.8663      1.00000
      4      -3.9840      1.00000
      5      -1.5455      1.00000
      6       1.1226      1.00000
      7       3.5581     -0.02925
      8       4.4305     -0.00000
      9       5.0259     -0.00000
     10       6.0816     -0.00000
     11       7.0956     -0.00000
     12       7.6671     -0.00000
     13       7.8370     -0.00000
     14       9.7664      0.00000
     15      10.1279      0.00000
     16      10.3709      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1910      1.00000
      2      -7.2624      1.00000
      3      -5.8663      1.00000
      4      -3.9840      1.00000
      5      -1.5455      1.00000
      6       1.1226      1.00000
      7       3.5581     -0.02925
      8       4.4305     -0.00000
      9       5.0259     -0.00000
     10       6.0816     -0.00000
     11       7.0956     -0.00000
     12       7.6671     -0.00000
     13       7.8370     -0.00000
     14       9.7664      0.00000
     15      10.1279      0.00000
     16      10.3709      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0772      1.00000
      2      -5.1478      1.00000
      3      -3.7504      1.00000
      4      -1.8871      1.00000
      5      -0.1315      1.00000
      6       0.3520      1.00000
      7       1.2093      1.00000
      8       2.4653      1.00000
      9       3.4003      0.04947
     10       4.2164     -0.00000
     11       6.2464     -0.00000
     12       6.5828     -0.00000
     13       8.6106     -0.00000
     14       9.0311      0.00000
     15       9.3996      0.00000
     16      10.5252      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0772      1.00000
      2      -5.1478      1.00000
      3      -3.7504      1.00000
      4      -1.8871      1.00000
      5      -0.1315      1.00000
      6       0.3520      1.00000
      7       1.2093      1.00000
      8       2.4653      1.00000
      9       3.4003      0.04946
     10       4.2164     -0.00000
     11       6.2464     -0.00000
     12       6.5828     -0.00000
     13       8.6106     -0.00000
     14       9.0311      0.00000
     15       9.3995      0.00000
     16      10.5900      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0772      1.00000
      2      -5.1478      1.00000
      3      -3.7504      1.00000
      4      -1.8871      1.00000
      5      -0.1315      1.00000
      6       0.3520      1.00000
      7       1.2093      1.00000
      8       2.4653      1.00000
      9       3.4003      0.04947
     10       4.2164     -0.00000
     11       6.2464     -0.00000
     12       6.5828     -0.00000
     13       8.6106     -0.00000
     14       9.0311      0.00000
     15       9.3995      0.00000
     16      10.5023      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3679      1.00000
      2      -3.3352      1.00000
      3      -2.4430      1.00000
      4      -2.4309      1.00000
      5      -1.2891      1.00000
      6      -0.8827      1.00000
      7       0.6614      1.00000
      8       1.3735      1.00000
      9       3.4002      0.04994
     10       3.5082     -0.03545
     11       5.7070     -0.00000
     12       6.0387     -0.00000
     13       8.4038     -0.00000
     14       8.8728      0.00000
     15      10.3203      0.00000
     16      10.6559      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3679      1.00000
      2      -3.3352      1.00000
      3      -2.4430      1.00000
      4      -2.4309      1.00000
      5      -1.2891      1.00000
      6      -0.8827      1.00000
      7       0.6614      1.00000
      8       1.3735      1.00000
      9       3.4002      0.04995
     10       3.5082     -0.03545
     11       5.7070     -0.00000
     12       6.0387     -0.00000
     13       8.4038     -0.00000
     14       8.8728      0.00000
     15      10.2615      0.00000
     16      10.5628      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3679      1.00000
      2      -3.3352      1.00000
      3      -2.4430      1.00000
      4      -2.4309      1.00000
      5      -1.2891      1.00000
      6      -0.8827      1.00000
      7       0.6614      1.00000
      8       1.3735      1.00000
      9       3.4002      0.04995
     10       3.5082     -0.03545
     11       5.7070     -0.00000
     12       6.0387     -0.00000
     13       8.4038     -0.00000
     14       8.8728      0.00000
     15      10.2725      0.00000
     16      10.5630      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9966      1.00000
      2      -9.0700      1.00000
      3      -7.6809      1.00000
      4      -5.8084      1.00000
      5      -3.3875      1.00000
      6      -0.6454      1.00000
      7       2.5444      1.00000
      8       5.4101     -0.00000
      9       6.1393     -0.00000
     10       8.6095     -0.00000
     11       8.6329     -0.00000
     12      10.4771      0.00000
     13      10.5291      0.00000
     14      11.0236      0.00000
     15      11.1851      0.00000
     16      12.0591      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9966      1.00000
      2      -9.0700      1.00000
      3      -7.6809      1.00000
      4      -5.8084      1.00000
      5      -3.3875      1.00000
      6      -0.6454      1.00000
      7       2.5444      1.00000
      8       5.4101     -0.00000
      9       6.1393     -0.00000
     10       8.6095     -0.00000
     11       8.6329     -0.00000
     12      10.4771      0.00000
     13      10.5291      0.00000
     14      11.0236      0.00000
     15      11.1853      0.00000
     16      12.0515      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9966      1.00000
      2      -9.0700      1.00000
      3      -7.6809      1.00000
      4      -5.8084      1.00000
      5      -3.3875      1.00000
      6      -0.6454      1.00000
      7       2.5444      1.00000
      8       5.4101     -0.00000
      9       6.1393     -0.00000
     10       8.6095     -0.00000
     11       8.6329     -0.00000
     12      10.4771      0.00000
     13      10.5291      0.00000
     14      11.0236      0.00000
     15      11.1850      0.00000
     16      12.0916      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7933      1.00000
      2      -7.8653      1.00000
      3      -6.4715      1.00000
      4      -4.5913      1.00000
      5      -2.1535      1.00000
      6       0.5527      1.00000
      7       3.6474     -0.01062
      8       5.8526     -0.00000
      9       6.7055     -0.00000
     10       7.0486     -0.00000
     11       7.2097     -0.00000
     12       8.2229     -0.00000
     13       8.7961      0.00000
     14       9.3880      0.00000
     15       9.7962      0.00000
     16       9.9649      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7933      1.00000
      2      -7.8653      1.00000
      3      -6.4715      1.00000
      4      -4.5913      1.00000
      5      -2.1535      1.00000
      6       0.5527      1.00000
      7       3.6474     -0.01062
      8       5.8526     -0.00000
      9       6.7055     -0.00000
     10       7.0486     -0.00000
     11       7.2097     -0.00000
     12       8.2229     -0.00000
     13       8.7961      0.00000
     14       9.3889      0.00000
     15       9.7986      0.00000
     16       9.9650      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7933      1.00000
      2      -7.8653      1.00000
      3      -6.4715      1.00000
      4      -4.5913      1.00000
      5      -2.1535      1.00000
      6       0.5527      1.00000
      7       3.6474     -0.01062
      8       5.8526     -0.00000
      9       6.7055     -0.00000
     10       7.0486     -0.00000
     11       7.2097     -0.00000
     12       8.2229     -0.00000
     13       8.7960      0.00000
     14       9.3985      0.00000
     15       9.7988      0.00000
     16       9.9647      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7933      1.00000
      2      -7.8653      1.00000
      3      -6.4715      1.00000
      4      -4.5913      1.00000
      5      -2.1535      1.00000
      6       0.5527      1.00000
      7       3.6474     -0.01062
      8       5.8526     -0.00000
      9       6.7055     -0.00000
     10       7.0486     -0.00000
     11       7.2097     -0.00000
     12       8.2229     -0.00000
     13       8.7966      0.00000
     14       9.3912      0.00000
     15       9.7980      0.00000
     16       9.9695      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7933      1.00000
      2      -7.8653      1.00000
      3      -6.4715      1.00000
      4      -4.5913      1.00000
      5      -2.1535      1.00000
      6       0.5527      1.00000
      7       3.6474     -0.01062
      8       5.8526     -0.00000
      9       6.7055     -0.00000
     10       7.0486     -0.00000
     11       7.2097     -0.00000
     12       8.2229     -0.00000
     13       8.7961      0.00000
     14       9.3880      0.00000
     15       9.7914      0.00000
     16       9.9665      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7933      1.00000
      2      -7.8653      1.00000
      3      -6.4715      1.00000
      4      -4.5913      1.00000
      5      -2.1535      1.00000
      6       0.5527      1.00000
      7       3.6474     -0.01062
      8       5.8526     -0.00000
      9       6.7055     -0.00000
     10       7.0486     -0.00000
     11       7.2097     -0.00000
     12       8.2229     -0.00000
     13       8.7960      0.00000
     14       9.3898      0.00000
     15       9.8034      0.00000
     16       9.9598      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9835      1.00000
      2      -6.0542      1.00000
      3      -4.6561      1.00000
      4      -2.7750      1.00000
      5      -0.3676      1.00000
      6       1.8066      1.00000
      7       2.4542      1.00000
      8       3.2261      0.66274
      9       4.4304     -0.00000
     10       5.5063     -0.00000
     11       6.1325     -0.00000
     12       7.4704     -0.00000
     13       8.0979     -0.00000
     14       8.3962     -0.00000
     15       8.7073     -0.00000
     16       8.9218      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9835      1.00000
      2      -6.0542      1.00000
      3      -4.6561      1.00000
      4      -2.7750      1.00000
      5      -0.3676      1.00000
      6       1.8066      1.00000
      7       2.4542      1.00000
      8       3.2261      0.66273
      9       4.4304     -0.00000
     10       5.5063     -0.00000
     11       6.1325     -0.00000
     12       7.4704     -0.00000
     13       8.0979     -0.00000
     14       8.3962     -0.00000
     15       8.7073     -0.00000
     16       8.9218      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9835      1.00000
      2      -6.0542      1.00000
      3      -4.6561      1.00000
      4      -2.7750      1.00000
      5      -0.3676      1.00000
      6       1.8066      1.00000
      7       2.4542      1.00000
      8       3.2261      0.66273
      9       4.4304     -0.00000
     10       5.5063     -0.00000
     11       6.1325     -0.00000
     12       7.4704     -0.00000
     13       8.0979     -0.00000
     14       8.3962     -0.00000
     15       8.7073     -0.00000
     16       8.9218      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9835      1.00000
      2      -6.0542      1.00000
      3      -4.6561      1.00000
      4      -2.7750      1.00000
      5      -0.3676      1.00000
      6       1.8066      1.00000
      7       2.4542      1.00000
      8       3.2261      0.66274
      9       4.4304     -0.00000
     10       5.5063     -0.00000
     11       6.1325     -0.00000
     12       7.4704     -0.00000
     13       8.0979     -0.00000
     14       8.3962     -0.00000
     15       8.7073     -0.00000
     16       8.9219      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9835      1.00000
      2      -6.0542      1.00000
      3      -4.6561      1.00000
      4      -2.7750      1.00000
      5      -0.3676      1.00000
      6       1.8066      1.00000
      7       2.4542      1.00000
      8       3.2261      0.66273
      9       4.4304     -0.00000
     10       5.5063     -0.00000
     11       6.1325     -0.00000
     12       7.4704     -0.00000
     13       8.0979     -0.00000
     14       8.3962     -0.00000
     15       8.7073     -0.00000
     16       8.9218      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9835      1.00000
      2      -6.0542      1.00000
      3      -4.6561      1.00000
      4      -2.7750      1.00000
      5      -0.3676      1.00000
      6       1.8066      1.00000
      7       2.4542      1.00000
      8       3.2261      0.66272
      9       4.4304     -0.00000
     10       5.5063     -0.00000
     11       6.1325     -0.00000
     12       7.4704     -0.00000
     13       8.0979     -0.00000
     14       8.3962     -0.00000
     15       8.7073     -0.00000
     16       8.9220      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5607      1.00000
      2      -3.6356      1.00000
      3      -2.2551      1.00000
      4      -1.5416      1.00000
      5      -0.7685      1.00000
      6      -0.3567      1.00000
      7       0.8899      1.00000
      8       2.3036      1.00000
      9       2.8458      1.00573
     10       4.7186     -0.00000
     11       5.0838     -0.00000
     12       6.9109     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4256     -0.00000
     16       9.3290      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5607      1.00000
      2      -3.6356      1.00000
      3      -2.2551      1.00000
      4      -1.5416      1.00000
      5      -0.7685      1.00000
      6      -0.3567      1.00000
      7       0.8899      1.00000
      8       2.3036      1.00000
      9       2.8458      1.00573
     10       4.7186     -0.00000
     11       5.0838     -0.00000
     12       6.9109     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4256     -0.00000
     16       9.3393      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5607      1.00000
      2      -3.6356      1.00000
      3      -2.2551      1.00000
      4      -1.5416      1.00000
      5      -0.7685      1.00000
      6      -0.3567      1.00000
      7       0.8899      1.00000
      8       2.3036      1.00000
      9       2.8458      1.00573
     10       4.7186     -0.00000
     11       5.0838     -0.00000
     12       6.9109     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4256     -0.00000
     16       9.3404      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5607      1.00000
      2      -3.6356      1.00000
      3      -2.2551      1.00000
      4      -1.5416      1.00000
      5      -0.7685      1.00000
      6      -0.3567      1.00000
      7       0.8899      1.00000
      8       2.3036      1.00000
      9       2.8458      1.00573
     10       4.7186     -0.00000
     11       5.0838     -0.00000
     12       6.9109     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4256     -0.00000
     16       9.3244      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5607      1.00000
      2      -3.6356      1.00000
      3      -2.2551      1.00000
      4      -1.5416      1.00000
      5      -0.7685      1.00000
      6      -0.3567      1.00000
      7       0.8899      1.00000
      8       2.3036      1.00000
      9       2.8458      1.00573
     10       4.7186     -0.00000
     11       5.0838     -0.00000
     12       6.9109     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4256     -0.00000
     16       9.3239      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5607      1.00000
      2      -3.6356      1.00000
      3      -2.2551      1.00000
      4      -1.5416      1.00000
      5      -0.7685      1.00000
      6      -0.3567      1.00000
      7       0.8899      1.00000
      8       2.3036      1.00000
      9       2.8458      1.00573
     10       4.7186     -0.00000
     11       5.0838     -0.00000
     12       6.9109     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4256     -0.00000
     16       9.3317      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2849      1.00000
      2      -6.3559      1.00000
      3      -4.9586      1.00000
      4      -3.0750      1.00000
      5      -0.6441      1.00000
      6       1.9717      1.00000
      7       4.2612     -0.00000
      8       4.6711     -0.00000
      9       5.2991     -0.00000
     10       5.5656     -0.00000
     11       6.0988     -0.00000
     12       6.5907     -0.00000
     13       7.1227     -0.00000
     14       7.8444     -0.00000
     15       8.4145     -0.00000
     16       8.7814      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2849      1.00000
      2      -6.3559      1.00000
      3      -4.9586      1.00000
      4      -3.0750      1.00000
      5      -0.6441      1.00000
      6       1.9717      1.00000
      7       4.2612     -0.00000
      8       4.6711     -0.00000
      9       5.2991     -0.00000
     10       5.5656     -0.00000
     11       6.0988     -0.00000
     12       6.5907     -0.00000
     13       7.1227     -0.00000
     14       7.8437     -0.00000
     15       8.4138     -0.00000
     16       8.6986     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2849      1.00000
      2      -6.3559      1.00000
      3      -4.9586      1.00000
      4      -3.0750      1.00000
      5      -0.6441      1.00000
      6       1.9717      1.00000
      7       4.2612     -0.00000
      8       4.6711     -0.00000
      9       5.2991     -0.00000
     10       5.5656     -0.00000
     11       6.0988     -0.00000
     12       6.5907     -0.00000
     13       7.1227     -0.00000
     14       7.8441     -0.00000
     15       8.4137     -0.00000
     16       8.8280      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1640      1.00000
      2      -4.2370      1.00000
      3      -2.8460      1.00000
      4      -0.9941      1.00000
      5       0.7629      1.00000
      6       1.2168      1.00000
      7       2.0575      1.00000
      8       3.2275      0.65861
      9       3.7062     -0.00392
     10       4.2661     -0.00000
     11       4.7011     -0.00000
     12       5.1687     -0.00000
     13       6.2327     -0.00000
     14       7.2712     -0.00000
     15       7.6015     -0.00000
     16       7.9738     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1640      1.00000
      2      -4.2370      1.00000
      3      -2.8460      1.00000
      4      -0.9941      1.00000
      5       0.7629      1.00000
      6       1.2168      1.00000
      7       2.0575      1.00000
      8       3.2275      0.65862
      9       3.7062     -0.00392
     10       4.2661     -0.00000
     11       4.7011     -0.00000
     12       5.1687     -0.00000
     13       6.2327     -0.00000
     14       7.2712     -0.00000
     15       7.6015     -0.00000
     16       7.9738     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1640      1.00000
      2      -4.2370      1.00000
      3      -2.8460      1.00000
      4      -0.9941      1.00000
      5       0.7629      1.00000
      6       1.2168      1.00000
      7       2.0575      1.00000
      8       3.2275      0.65860
      9       3.7062     -0.00392
     10       4.2661     -0.00000
     11       4.7011     -0.00000
     12       5.1687     -0.00000
     13       6.2327     -0.00000
     14       7.2712     -0.00000
     15       7.6015     -0.00000
     16       7.9738     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1640      1.00000
      2      -4.2370      1.00000
      3      -2.8460      1.00000
      4      -0.9941      1.00000
      5       0.7629      1.00000
      6       1.2168      1.00000
      7       2.0575      1.00000
      8       3.2275      0.65861
      9       3.7062     -0.00392
     10       4.2661     -0.00000
     11       4.7011     -0.00000
     12       5.1687     -0.00000
     13       6.2327     -0.00000
     14       7.2712     -0.00000
     15       7.6015     -0.00000
     16       7.9738     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1640      1.00000
      2      -4.2370      1.00000
      3      -2.8460      1.00000
      4      -0.9941      1.00000
      5       0.7629      1.00000
      6       1.2168      1.00000
      7       2.0575      1.00000
      8       3.2275      0.65861
      9       3.7062     -0.00392
     10       4.2661     -0.00000
     11       4.7011     -0.00000
     12       5.1687     -0.00000
     13       6.2327     -0.00000
     14       7.2712     -0.00000
     15       7.6015     -0.00000
     16       7.9738     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1640      1.00000
      2      -4.2370      1.00000
      3      -2.8460      1.00000
      4      -0.9941      1.00000
      5       0.7629      1.00000
      6       1.2168      1.00000
      7       2.0575      1.00000
      8       3.2275      0.65861
      9       3.7062     -0.00392
     10       4.2661     -0.00000
     11       4.7011     -0.00000
     12       5.1687     -0.00000
     13       6.2327     -0.00000
     14       7.2712     -0.00000
     15       7.6015     -0.00000
     16       7.9738     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4522      1.00000
      2      -2.4151      1.00000
      3      -1.5351      1.00000
      4      -1.5205      1.00000
      5      -0.4057      1.00000
      6      -0.0005      1.00000
      7       1.5200      1.00000
      8       2.2105      1.00000
      9       3.3480      0.18190
     10       3.6868     -0.00561
     11       4.4232     -0.00000
     12       5.1218     -0.00000
     13       6.0808     -0.00000
     14       6.6771     -0.00000
     15       6.9365     -0.00000
     16       7.6639     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4522      1.00000
      2      -2.4151      1.00000
      3      -1.5351      1.00000
      4      -1.5205      1.00000
      5      -0.4057      1.00000
      6      -0.0005      1.00000
      7       1.5200      1.00000
      8       2.2105      1.00000
      9       3.3480      0.18190
     10       3.6868     -0.00561
     11       4.4232     -0.00000
     12       5.1218     -0.00000
     13       6.0808     -0.00000
     14       6.6771     -0.00000
     15       6.9365     -0.00000
     16       7.6639     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4522      1.00000
      2      -2.4151      1.00000
      3      -1.5351      1.00000
      4      -1.5205      1.00000
      5      -0.4057      1.00000
      6      -0.0005      1.00000
      7       1.5200      1.00000
      8       2.2105      1.00000
      9       3.3480      0.18190
     10       3.6868     -0.00561
     11       4.4232     -0.00000
     12       5.1218     -0.00000
     13       6.0808     -0.00000
     14       6.6771     -0.00000
     15       6.9365     -0.00000
     16       7.6639     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7307      1.00000
      2      -1.8198      1.00000
      3      -0.4836      1.00000
      4       0.2470      1.00000
      5       0.2972      1.00000
      6       0.9098      1.00000
      7       1.1098      1.00000
      8       1.4006      1.00000
      9       2.5443      1.00000
     10       2.5585      1.00000
     11       4.4323     -0.00000
     12       4.4493     -0.00000
     13       5.0686     -0.00000
     14       6.4655     -0.00000
     15       6.9777     -0.00000
     16       6.9987     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7307      1.00000
      2      -1.8198      1.00000
      3      -0.4836      1.00000
      4       0.2470      1.00000
      5       0.2972      1.00000
      6       0.9098      1.00000
      7       1.1098      1.00000
      8       1.4006      1.00000
      9       2.5443      1.00000
     10       2.5585      1.00000
     11       4.4323     -0.00000
     12       4.4493     -0.00000
     13       5.0686     -0.00000
     14       6.4655     -0.00000
     15       6.9777     -0.00000
     16       6.9987     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7307      1.00000
      2      -1.8198      1.00000
      3      -0.4836      1.00000
      4       0.2470      1.00000
      5       0.2972      1.00000
      6       0.9098      1.00000
      7       1.1098      1.00000
      8       1.4006      1.00000
      9       2.5443      1.00000
     10       2.5585      1.00000
     11       4.4323     -0.00000
     12       4.4493     -0.00000
     13       5.0686     -0.00000
     14       6.4655     -0.00000
     15       6.9777     -0.00000
     16       6.9987     -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
  8.062  13.762  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.762  23.486  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000   0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.762  23.486   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.592 -62.797   0.000  -0.051  -0.000  -0.000  -0.027   0.000
-62.797  33.535  -0.000   0.019   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.101  -0.000  -0.000  -0.326   0.000   0.000
 -0.051   0.019  -0.000   1.628   0.000   0.000  -0.251  -0.000
 -0.000   0.000  -0.000   0.000   2.101   0.000  -0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.027   0.016   0.000  -0.251  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    202.7283: real time    204.1687
    FORNL :  cpu time      0.4498: real time      0.4549
    FORCOR:  cpu time      1.9600: real time      1.9708
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.538E-05 0.234E-05 0.182E+03   0.395E-13 0.290E-13 -.181E+03   0.538E-05 -.266E-05 -.125E+01
   0.233E-05 0.905E-06 0.909E+02   0.670E-14 0.621E-15 -.910E+02   -.177E-05 -.177E-05 0.111E+00
   0.950E-05 0.772E-05 -.369E+00   -.143E-12 -.827E-13 0.361E+00   -.980E-05 -.779E-05 0.259E-01
   0.332E-05 -.754E-05 -.913E+02   0.134E-12 0.816E-13 0.914E+02   -.461E-05 0.842E-05 -.437E-01
   -.142E-06 -.553E-05 -.181E+03   -.464E-13 -.254E-13 0.180E+03   0.760E-06 0.569E-05 0.115E+01
 -----------------------------------------------------------------------------------------------
   0.104E-04 -.206E-05 0.833E-03   -.971E-14 0.313E-14 -.568E-13   -.100E-04 0.189E-05 -.635E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.099392
      0.00000      0.00000      2.34330         0.000001     -0.000000      0.017184
      1.42873      0.82488      4.67528        -0.000001     -0.000000      0.017467
      2.85746      1.64976      7.01245        -0.000001      0.000001      0.022941
      0.00000      0.00000      9.37664         0.000001      0.000000      0.041798
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.006247


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89798631 eV

  energy  without entropy=      -13.88860653  energy(sigma->0) =      -13.89485971
 
 d Force = 0.1149386E-02[ 0.892E-03, 0.141E-02]  d Energy = 0.1131810E-02 0.176E-04
 d Force = 0.3155529E+01[ 0.315E+01, 0.316E+01]  d Ewald  = 0.3155529E+01-0.446E-06


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


    POTLOK:  cpu time      1.9582: real time      1.9691


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.139E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.8096
 eigenvalue spectrum of G is  5.8096


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


    WAVPRE:  cpu time      0.0060: real time      0.0754
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0673: real time      0.0676
    POTLOK:  cpu time      1.9532: real time      1.9650
    EDDIAG:  cpu time    277.9863: real time    280.2796
    CHARGE:  cpu time      0.2009: real time      0.2025
 writing wavefunctions
     LOOP+:  cpu time   4149.3353: real time   4184.3395


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


    POTLOK:  cpu time      0.7231: real time      0.7287
    SETDIJ:  cpu time      1.2321: real time      1.2378
    TRIAL :  cpu time    281.0089: real time    283.3418
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2012: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    283.1761: real time    285.5227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6068546E-04  (-0.2015825E-03)
 number of electron      15.0000000 magnetization      -0.0000144
 augmentation part       -0.0024492 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.68781086
  -Hartree energ DENC   =      -695.99120164
  -exchange      EXHF   =        33.24102168
  -V(xc)+E(xc)   XCENC  =       -83.55439918
  PAW double counting   =    102841.08105542  -102740.12655893
  entropy T*S    EENTRO =        -0.00941017
  eigenvalues    EBANDS =       -34.80761656
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89791680 eV

  energy without entropy =      -13.88850664  energy(sigma->0) =      -13.89478008
  exchange ACFDT corr.  =        -0.00970700  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7279
    SETDIJ:  cpu time      1.2327: real time      1.2382
    TRIAL :  cpu time    279.8940: real time    282.2045
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    282.0543: real time    284.3777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9959583E-04  (-0.1337638E-03)
 number of electron      15.0000000 magnetization      -0.0000144
 augmentation part       -0.0024480 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.68781086
  -Hartree energ DENC   =      -695.84175407
  -exchange      EXHF   =        33.24018627
  -V(xc)+E(xc)   XCENC  =       -83.55469876
  PAW double counting   =    102843.94272584  -102742.98820338
  entropy T*S    EENTRO =        -0.00942397
  eigenvalues    EBANDS =       -34.95605724
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89801640 eV

  energy without entropy =      -13.88859242  energy(sigma->0) =      -13.89487507
  exchange ACFDT corr.  =        -0.00970076  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7280
    SETDIJ:  cpu time      1.2326: real time      1.2379
    TRIAL :  cpu time    280.1347: real time    282.4551
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    282.2949: real time    284.6279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9807205E-04  (-0.6914650E-04)
 number of electron      15.0000000 magnetization      -0.0000144
 augmentation part       -0.0024469 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.68781086
  -Hartree energ DENC   =      -695.77267741
  -exchange      EXHF   =        33.23949471
  -V(xc)+E(xc)   XCENC  =       -83.55493830
  PAW double counting   =    102847.62222546  -102746.66772846
  entropy T*S    EENTRO =        -0.00944027
  eigenvalues    EBANDS =       -35.02426161
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89811447 eV

  energy without entropy =      -13.88867421  energy(sigma->0) =      -13.89496772
  exchange ACFDT corr.  =        -0.00971091  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7280
    SETDIJ:  cpu time      1.2349: real time      1.2404
    TRIAL :  cpu time    279.6501: real time    281.9642
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2008: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    281.8117: real time    284.1386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4331763E-04  (-0.4832615E-04)
 number of electron      15.0000000 magnetization      -0.0000144
 augmentation part       -0.0024469 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.68781086
  -Hartree energ DENC   =      -695.79848762
  -exchange      EXHF   =        33.23925577
  -V(xc)+E(xc)   XCENC  =       -83.55501637
  PAW double counting   =    102852.22231778  -102751.26784326
  entropy T*S    EENTRO =        -0.00944393
  eigenvalues    EBANDS =       -34.99813893
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89815779 eV

  energy without entropy =      -13.88871386  energy(sigma->0) =      -13.89500981
  exchange ACFDT corr.  =        -0.00972464  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7274
    SETDIJ:  cpu time      1.2377: real time      1.2430
    TRIAL :  cpu time    279.7767: real time    282.0790
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    281.9420: real time    284.2568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3015756E-04  (-0.1662607E-04)
 number of electron      15.0000000 magnetization      -0.0000143
 augmentation part       -0.0024466 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.68781086
  -Hartree energ DENC   =      -695.82389048
  -exchange      EXHF   =        33.23927317
  -V(xc)+E(xc)   XCENC  =       -83.55501109
  PAW double counting   =    102858.83995956  -102757.88551014
  entropy T*S    EENTRO =        -0.00943997
  eigenvalues    EBANDS =       -34.97276015
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89818795 eV

  energy without entropy =      -13.88874798  energy(sigma->0) =      -13.89504129
  exchange ACFDT corr.  =        -0.00972578  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7281
    SETDIJ:  cpu time      1.2347: real time      1.2400
    TRIAL :  cpu time    279.0154: real time    281.3360
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    281.1776: real time    283.5107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1234379E-04  (-0.1171092E-04)
 number of electron      15.0000000 magnetization      -0.0000143
 augmentation part       -0.0024449 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.68781086
  -Hartree energ DENC   =      -695.81966556
  -exchange      EXHF   =        33.23934973
  -V(xc)+E(xc)   XCENC  =       -83.55498660
  PAW double counting   =    102867.28395659  -102766.32952866
  entropy T*S    EENTRO =        -0.00943688
  eigenvalues    EBANDS =       -34.97708092
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89820029 eV

  energy without entropy =      -13.88876341  energy(sigma->0) =      -13.89505466
  exchange ACFDT corr.  =        -0.00971897  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7276
    SETDIJ:  cpu time      1.2380: real time      1.2433
    TRIAL :  cpu time    278.9034: real time    281.2029
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    277.2766: real time    279.5516
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    558.3452: real time    562.9321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6563991E-05  (-0.5471011E-05)
 number of electron      15.0000000 magnetization      -0.0000143
 augmentation part       -0.0024422 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.68781086
  -Hartree energ DENC   =      -695.81429972
  -exchange      EXHF   =        33.23949344
  -V(xc)+E(xc)   XCENC  =       -83.55495932
  PAW double counting   =    102875.90450603  -102774.95011099
  entropy T*S    EENTRO =        -0.00943700
  eigenvalues    EBANDS =       -34.98253101
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89820685 eV

  energy without entropy =      -13.88876985  energy(sigma->0) =      -13.89506119
  exchange ACFDT corr.  =        -0.00971369  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 -69.7494       2 -69.7941       3 -69.8811       4 -69.7954       5 -69.7610
 
 
 
 E-fermi :   3.2680     XC(G=0):  -5.1203     alpha+bet : -8.9779

 Fermi energy:         3.2679749329

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8954      1.00000
      2      -9.9700      1.00000
      3      -8.5857      1.00000
      4      -6.7218      1.00000
      5      -4.3221      1.00000
      6      -1.5566      1.00000
      7       1.6315      1.00000
      8       4.6333     -0.00000
      9       5.3895     -0.00000
     10       7.9207     -0.00000
     11       7.9861     -0.00000
     12      11.8882      0.00000
     13      12.1862      0.00000
     14      16.0629      0.00000
     15      16.1435      0.00000
     16      16.2610      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5950      1.00000
      2      -9.6692      1.00000
      3      -8.2836      1.00000
      4      -6.4172      1.00000
      5      -4.0105      1.00000
      6      -1.2524      1.00000
      7       1.9403      1.00000
      8       4.8968     -0.00000
      9       5.6408     -0.00000
     10       8.1617     -0.00000
     11       8.2231     -0.00000
     12      12.0219      0.00000
     13      12.2856      0.00000
     14      12.4806      0.00000
     15      13.2519      0.00000
     16      14.0425      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5950      1.00000
      2      -9.6692      1.00000
      3      -8.2836      1.00000
      4      -6.4172      1.00000
      5      -4.0105      1.00000
      6      -1.2524      1.00000
      7       1.9403      1.00000
      8       4.8968     -0.00000
      9       5.6408     -0.00000
     10       8.1617     -0.00000
     11       8.2231     -0.00000
     12      12.0219      0.00000
     13      12.2856      0.00000
     14      12.4806      0.00000
     15      13.2525      0.00000
     16      14.0138      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5950      1.00000
      2      -9.6692      1.00000
      3      -8.2836      1.00000
      4      -6.4172      1.00000
      5      -4.0105      1.00000
      6      -1.2524      1.00000
      7       1.9403      1.00000
      8       4.8968     -0.00000
      9       5.6408     -0.00000
     10       8.1617     -0.00000
     11       8.2231     -0.00000
     12      12.0219      0.00000
     13      12.2856      0.00000
     14      12.4806      0.00000
     15      13.2522      0.00000
     16      14.0630      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6933      1.00000
      2      -8.7664      1.00000
      3      -7.3771      1.00000
      4      -5.5036      1.00000
      5      -3.0791      1.00000
      6      -0.3435      1.00000
      7       2.8320      1.00433
      8       5.6362     -0.00000
      9       6.3782     -0.00000
     10       8.0008     -0.00000
     11       8.7561      0.00000
     12       8.9099      0.00000
     13       9.3303      0.00000
     14      10.0754      0.00000
     15      11.5891      0.00000
     16      12.4106      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6933      1.00000
      2      -8.7664      1.00000
      3      -7.3771      1.00000
      4      -5.5036      1.00000
      5      -3.0791      1.00000
      6      -0.3435      1.00000
      7       2.8320      1.00433
      8       5.6362     -0.00000
      9       6.3782     -0.00000
     10       8.0008     -0.00000
     11       8.7561      0.00000
     12       8.9099      0.00000
     13       9.3303      0.00000
     14      10.0754      0.00000
     15      11.5891      0.00000
     16      12.5883      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6933      1.00000
      2      -8.7664      1.00000
      3      -7.3771      1.00000
      4      -5.5036      1.00000
      5      -3.0791      1.00000
      6      -0.3435      1.00000
      7       2.8320      1.00433
      8       5.6362     -0.00000
      9       6.3782     -0.00000
     10       8.0008     -0.00000
     11       8.7561      0.00000
     12       8.9099      0.00000
     13       9.3303      0.00000
     14      10.0754      0.00000
     15      11.5894      0.00000
     16      12.7056      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1884      1.00000
      2      -7.2597      1.00000
      3      -5.8648      1.00000
      4      -3.9836      1.00000
      5      -1.5470      1.00000
      6       1.1225      1.00000
      7       3.5596     -0.02923
      8       4.4313     -0.00000
      9       5.0266     -0.00000
     10       6.0829     -0.00000
     11       7.0938     -0.00000
     12       7.6663     -0.00000
     13       7.8372     -0.00000
     14       9.7648      0.00000
     15      10.1279      0.00000
     16      10.3697      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1884      1.00000
      2      -7.2597      1.00000
      3      -5.8648      1.00000
      4      -3.9836      1.00000
      5      -1.5470      1.00000
      6       1.1225      1.00000
      7       3.5596     -0.02923
      8       4.4313     -0.00000
      9       5.0266     -0.00000
     10       6.0829     -0.00000
     11       7.0938     -0.00000
     12       7.6663     -0.00000
     13       7.8372     -0.00000
     14       9.7648      0.00000
     15      10.1279      0.00000
     16      10.3698      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1884      1.00000
      2      -7.2597      1.00000
      3      -5.8648      1.00000
      4      -3.9836      1.00000
      5      -1.5470      1.00000
      6       1.1225      1.00000
      7       3.5596     -0.02923
      8       4.4313     -0.00000
      9       5.0266     -0.00000
     10       6.0829     -0.00000
     11       7.0938     -0.00000
     12       7.6663     -0.00000
     13       7.8372     -0.00000
     14       9.7648      0.00000
     15      10.1279      0.00000
     16      10.3697      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0744      1.00000
      2      -5.1451      1.00000
      3      -3.7488      1.00000
      4      -1.8866      1.00000
      5      -0.1292      1.00000
      6       0.3527      1.00000
      7       1.2105      1.00000
      8       2.4666      1.00000
      9       3.4000      0.05341
     10       4.2167     -0.00000
     11       6.2447     -0.00000
     12       6.5810     -0.00000
     13       8.6093     -0.00000
     14       9.0303      0.00000
     15       9.3988      0.00000
     16      10.5908      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0744      1.00000
      2      -5.1451      1.00000
      3      -3.7488      1.00000
      4      -1.8866      1.00000
      5      -0.1292      1.00000
      6       0.3527      1.00000
      7       1.2105      1.00000
      8       2.4666      1.00000
      9       3.4000      0.05341
     10       4.2167     -0.00000
     11       6.2447     -0.00000
     12       6.5810     -0.00000
     13       8.6093     -0.00000
     14       9.0303      0.00000
     15       9.3988      0.00000
     16      10.6033      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0744      1.00000
      2      -5.1451      1.00000
      3      -3.7488      1.00000
      4      -1.8866      1.00000
      5      -0.1292      1.00000
      6       0.3527      1.00000
      7       1.2105      1.00000
      8       2.4666      1.00000
      9       3.4000      0.05341
     10       4.2167     -0.00000
     11       6.2447     -0.00000
     12       6.5810     -0.00000
     13       8.6093     -0.00000
     14       9.0303      0.00000
     15       9.3988      0.00000
     16      10.5567      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3651      1.00000
      2      -3.3324      1.00000
      3      -2.4401      1.00000
      4      -2.4282      1.00000
      5      -1.2873      1.00000
      6      -0.8811      1.00000
      7       0.6620      1.00000
      8       1.3735      1.00000
      9       3.3987      0.05641
     10       3.5065     -0.03534
     11       5.7069     -0.00000
     12       6.0383     -0.00000
     13       8.4014     -0.00000
     14       8.8714      0.00000
     15      10.4646      0.00000
     16      10.6319      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3651      1.00000
      2      -3.3324      1.00000
      3      -2.4401      1.00000
      4      -2.4282      1.00000
      5      -1.2873      1.00000
      6      -0.8811      1.00000
      7       0.6620      1.00000
      8       1.3735      1.00000
      9       3.3987      0.05641
     10       3.5065     -0.03534
     11       5.7069     -0.00000
     12       6.0383     -0.00000
     13       8.4014     -0.00000
     14       8.8714      0.00000
     15      10.2591      0.00000
     16      10.5623      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3651      1.00000
      2      -3.3324      1.00000
      3      -2.4401      1.00000
      4      -2.4282      1.00000
      5      -1.2873      1.00000
      6      -0.8811      1.00000
      7       0.6620      1.00000
      8       1.3735      1.00000
      9       3.3987      0.05641
     10       3.5065     -0.03534
     11       5.7069     -0.00000
     12       6.0383     -0.00000
     13       8.4014     -0.00000
     14       8.8714      0.00000
     15      10.2636      0.00000
     16      10.5645      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9940      1.00000
      2      -9.0674      1.00000
      3      -7.6793      1.00000
      4      -5.8081      1.00000
      5      -3.3890      1.00000
      6      -0.6455      1.00000
      7       2.5424      1.00000
      8       5.4080     -0.00000
      9       6.1385     -0.00000
     10       8.6092     -0.00000
     11       8.6319     -0.00000
     12      10.4791      0.00000
     13      10.5313      0.00000
     14      11.0259      0.00000
     15      11.1884      0.00000
     16      12.0528      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9940      1.00000
      2      -9.0674      1.00000
      3      -7.6793      1.00000
      4      -5.8081      1.00000
      5      -3.3890      1.00000
      6      -0.6455      1.00000
      7       2.5424      1.00000
      8       5.4080     -0.00000
      9       6.1385     -0.00000
     10       8.6092     -0.00000
     11       8.6319     -0.00000
     12      10.4791      0.00000
     13      10.5313      0.00000
     14      11.0262      0.00000
     15      11.1877      0.00000
     16      12.0816      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9940      1.00000
      2      -9.0674      1.00000
      3      -7.6793      1.00000
      4      -5.8081      1.00000
      5      -3.3890      1.00000
      6      -0.6455      1.00000
      7       2.5424      1.00000
      8       5.4080     -0.00000
      9       6.1385     -0.00000
     10       8.6092     -0.00000
     11       8.6319     -0.00000
     12      10.4791      0.00000
     13      10.5313      0.00000
     14      11.0259      0.00000
     15      11.1879      0.00000
     16      12.0558      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7906      1.00000
      2      -7.8626      1.00000
      3      -6.4699      1.00000
      4      -4.5909      1.00000
      5      -2.1550      1.00000
      6       0.5526      1.00000
      7       3.6457     -0.01117
      8       5.8537     -0.00000
      9       6.7052     -0.00000
     10       7.0505     -0.00000
     11       7.2090     -0.00000
     12       8.2244     -0.00000
     13       8.7983      0.00000
     14       9.3943      0.00000
     15       9.7970      0.00000
     16       9.9699      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7906      1.00000
      2      -7.8626      1.00000
      3      -6.4699      1.00000
      4      -4.5909      1.00000
      5      -2.1550      1.00000
      6       0.5526      1.00000
      7       3.6457     -0.01117
      8       5.8537     -0.00000
      9       6.7052     -0.00000
     10       7.0505     -0.00000
     11       7.2090     -0.00000
     12       8.2244     -0.00000
     13       8.7982      0.00000
     14       9.3925      0.00000
     15       9.7912      0.00000
     16       9.9684      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7906      1.00000
      2      -7.8626      1.00000
      3      -6.4699      1.00000
      4      -4.5909      1.00000
      5      -2.1550      1.00000
      6       0.5526      1.00000
      7       3.6457     -0.01117
      8       5.8537     -0.00000
      9       6.7052     -0.00000
     10       7.0505     -0.00000
     11       7.2090     -0.00000
     12       8.2244     -0.00000
     13       8.7983      0.00000
     14       9.3971      0.00000
     15       9.7962      0.00000
     16       9.9520      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7906      1.00000
      2      -7.8626      1.00000
      3      -6.4699      1.00000
      4      -4.5909      1.00000
      5      -2.1550      1.00000
      6       0.5526      1.00000
      7       3.6457     -0.01117
      8       5.8537     -0.00000
      9       6.7052     -0.00000
     10       7.0505     -0.00000
     11       7.2090     -0.00000
     12       8.2244     -0.00000
     13       8.7983      0.00000
     14       9.3904      0.00000
     15       9.7939      0.00000
     16       9.9691      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7906      1.00000
      2      -7.8626      1.00000
      3      -6.4699      1.00000
      4      -4.5909      1.00000
      5      -2.1550      1.00000
      6       0.5526      1.00000
      7       3.6457     -0.01117
      8       5.8537     -0.00000
      9       6.7052     -0.00000
     10       7.0505     -0.00000
     11       7.2090     -0.00000
     12       8.2244     -0.00000
     13       8.7982      0.00000
     14       9.3892      0.00000
     15       9.7985      0.00000
     16       9.9525      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7906      1.00000
      2      -7.8626      1.00000
      3      -6.4699      1.00000
      4      -4.5909      1.00000
      5      -2.1550      1.00000
      6       0.5526      1.00000
      7       3.6457     -0.01117
      8       5.8537     -0.00000
      9       6.7052     -0.00000
     10       7.0505     -0.00000
     11       7.2090     -0.00000
     12       8.2244     -0.00000
     13       8.7982      0.00000
     14       9.3893      0.00000
     15       9.7933      0.00000
     16       9.9202      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9808      1.00000
      2      -6.0515      1.00000
      3      -4.6545      1.00000
      4      -2.7746      1.00000
      5      -0.3689      1.00000
      6       1.8085      1.00000
      7       2.4555      1.00000
      8       3.2280      0.66283
      9       4.4319     -0.00000
     10       5.5045     -0.00000
     11       6.1329     -0.00000
     12       7.4717     -0.00000
     13       8.0978     -0.00000
     14       8.3952     -0.00000
     15       8.7067     -0.00000
     16       8.9225      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9808      1.00000
      2      -6.0515      1.00000
      3      -4.6545      1.00000
      4      -2.7746      1.00000
      5      -0.3689      1.00000
      6       1.8085      1.00000
      7       2.4555      1.00000
      8       3.2280      0.66283
      9       4.4319     -0.00000
     10       5.5045     -0.00000
     11       6.1329     -0.00000
     12       7.4717     -0.00000
     13       8.0978     -0.00000
     14       8.3952     -0.00000
     15       8.7067     -0.00000
     16       8.9225      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9808      1.00000
      2      -6.0515      1.00000
      3      -4.6545      1.00000
      4      -2.7746      1.00000
      5      -0.3689      1.00000
      6       1.8085      1.00000
      7       2.4555      1.00000
      8       3.2280      0.66283
      9       4.4319     -0.00000
     10       5.5045     -0.00000
     11       6.1329     -0.00000
     12       7.4717     -0.00000
     13       8.0978     -0.00000
     14       8.3952     -0.00000
     15       8.7067     -0.00000
     16       8.9230      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9808      1.00000
      2      -6.0515      1.00000
      3      -4.6545      1.00000
      4      -2.7746      1.00000
      5      -0.3689      1.00000
      6       1.8085      1.00000
      7       2.4555      1.00000
      8       3.2280      0.66283
      9       4.4319     -0.00000
     10       5.5045     -0.00000
     11       6.1329     -0.00000
     12       7.4717     -0.00000
     13       8.0978     -0.00000
     14       8.3952     -0.00000
     15       8.7067     -0.00000
     16       8.9225      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9808      1.00000
      2      -6.0515      1.00000
      3      -4.6545      1.00000
      4      -2.7746      1.00000
      5      -0.3689      1.00000
      6       1.8085      1.00000
      7       2.4555      1.00000
      8       3.2280      0.66283
      9       4.4319     -0.00000
     10       5.5045     -0.00000
     11       6.1329     -0.00000
     12       7.4717     -0.00000
     13       8.0978     -0.00000
     14       8.3952     -0.00000
     15       8.7067     -0.00000
     16       8.9225      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9808      1.00000
      2      -6.0515      1.00000
      3      -4.6545      1.00000
      4      -2.7746      1.00000
      5      -0.3689      1.00000
      6       1.8085      1.00000
      7       2.4555      1.00000
      8       3.2280      0.66283
      9       4.4319     -0.00000
     10       5.5045     -0.00000
     11       6.1329     -0.00000
     12       7.4717     -0.00000
     13       8.0978     -0.00000
     14       8.3952     -0.00000
     15       8.7067     -0.00000
     16       8.9228      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5579      1.00000
      2      -3.6329      1.00000
      3      -2.2534      1.00000
      4      -1.5388      1.00000
      5      -0.7663      1.00000
      6      -0.3556      1.00000
      7       0.8912      1.00000
      8       2.3026      1.00000
      9       2.8458      1.00558
     10       4.7184     -0.00000
     11       5.0826     -0.00000
     12       6.9125     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4262     -0.00000
     16       9.3285      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5579      1.00000
      2      -3.6329      1.00000
      3      -2.2534      1.00000
      4      -1.5388      1.00000
      5      -0.7663      1.00000
      6      -0.3556      1.00000
      7       0.8912      1.00000
      8       2.3026      1.00000
      9       2.8458      1.00558
     10       4.7184     -0.00000
     11       5.0826     -0.00000
     12       6.9125     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4262     -0.00000
     16       9.3349      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5579      1.00000
      2      -3.6329      1.00000
      3      -2.2534      1.00000
      4      -1.5388      1.00000
      5      -0.7663      1.00000
      6      -0.3556      1.00000
      7       0.8912      1.00000
      8       2.3026      1.00000
      9       2.8458      1.00558
     10       4.7184     -0.00000
     11       5.0826     -0.00000
     12       6.9125     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4262     -0.00000
     16       9.3262      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5579      1.00000
      2      -3.6329      1.00000
      3      -2.2534      1.00000
      4      -1.5388      1.00000
      5      -0.7663      1.00000
      6      -0.3556      1.00000
      7       0.8912      1.00000
      8       2.3026      1.00000
      9       2.8458      1.00558
     10       4.7184     -0.00000
     11       5.0826     -0.00000
     12       6.9125     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4262     -0.00000
     16       9.3280      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5579      1.00000
      2      -3.6329      1.00000
      3      -2.2534      1.00000
      4      -1.5388      1.00000
      5      -0.7663      1.00000
      6      -0.3556      1.00000
      7       0.8912      1.00000
      8       2.3026      1.00000
      9       2.8458      1.00558
     10       4.7184     -0.00000
     11       5.0826     -0.00000
     12       6.9125     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4262     -0.00000
     16       9.3633      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5579      1.00000
      2      -3.6329      1.00000
      3      -2.2534      1.00000
      4      -1.5388      1.00000
      5      -0.7663      1.00000
      6      -0.3556      1.00000
      7       0.8912      1.00000
      8       2.3026      1.00000
      9       2.8458      1.00558
     10       4.7184     -0.00000
     11       5.0826     -0.00000
     12       6.9125     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4262     -0.00000
     16       9.3250      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2822      1.00000
      2      -6.3532      1.00000
      3      -4.9570      1.00000
      4      -3.0746      1.00000
      5      -0.6455      1.00000
      6       1.9718      1.00000
      7       4.2627     -0.00000
      8       4.6737     -0.00000
      9       5.3008     -0.00000
     10       5.5680     -0.00000
     11       6.0991     -0.00000
     12       6.5922     -0.00000
     13       7.1237     -0.00000
     14       7.8423     -0.00000
     15       8.4130     -0.00000
     16       8.6985     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2822      1.00000
      2      -6.3532      1.00000
      3      -4.9570      1.00000
      4      -3.0746      1.00000
      5      -0.6455      1.00000
      6       1.9718      1.00000
      7       4.2627     -0.00000
      8       4.6737     -0.00000
      9       5.3008     -0.00000
     10       5.5680     -0.00000
     11       6.0991     -0.00000
     12       6.5922     -0.00000
     13       7.1237     -0.00000
     14       7.8431     -0.00000
     15       8.4129     -0.00000
     16       8.7703      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2822      1.00000
      2      -6.3532      1.00000
      3      -4.9570      1.00000
      4      -3.0746      1.00000
      5      -0.6455      1.00000
      6       1.9718      1.00000
      7       4.2627     -0.00000
      8       4.6737     -0.00000
      9       5.3008     -0.00000
     10       5.5680     -0.00000
     11       6.0991     -0.00000
     12       6.5922     -0.00000
     13       7.1237     -0.00000
     14       7.8423     -0.00000
     15       8.4137     -0.00000
     16       8.6856     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1613      1.00000
      2      -4.2343      1.00000
      3      -2.8443      1.00000
      4      -0.9935      1.00000
      5       0.7652      1.00000
      6       1.2176      1.00000
      7       2.0590      1.00000
      8       3.2292      0.65798
      9       3.7084     -0.00387
     10       4.2671     -0.00000
     11       4.7022     -0.00000
     12       5.1697     -0.00000
     13       6.2339     -0.00000
     14       7.2691     -0.00000
     15       7.5999     -0.00000
     16       7.9738     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1613      1.00000
      2      -4.2343      1.00000
      3      -2.8443      1.00000
      4      -0.9935      1.00000
      5       0.7652      1.00000
      6       1.2176      1.00000
      7       2.0590      1.00000
      8       3.2292      0.65798
      9       3.7084     -0.00387
     10       4.2671     -0.00000
     11       4.7022     -0.00000
     12       5.1697     -0.00000
     13       6.2339     -0.00000
     14       7.2691     -0.00000
     15       7.5999     -0.00000
     16       7.9738     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1613      1.00000
      2      -4.2343      1.00000
      3      -2.8443      1.00000
      4      -0.9935      1.00000
      5       0.7652      1.00000
      6       1.2176      1.00000
      7       2.0590      1.00000
      8       3.2292      0.65798
      9       3.7084     -0.00387
     10       4.2671     -0.00000
     11       4.7022     -0.00000
     12       5.1697     -0.00000
     13       6.2339     -0.00000
     14       7.2691     -0.00000
     15       7.5999     -0.00000
     16       7.9738     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1613      1.00000
      2      -4.2343      1.00000
      3      -2.8443      1.00000
      4      -0.9935      1.00000
      5       0.7652      1.00000
      6       1.2176      1.00000
      7       2.0590      1.00000
      8       3.2292      0.65798
      9       3.7084     -0.00387
     10       4.2671     -0.00000
     11       4.7022     -0.00000
     12       5.1697     -0.00000
     13       6.2339     -0.00000
     14       7.2691     -0.00000
     15       7.5999     -0.00000
     16       7.9738     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1613      1.00000
      2      -4.2343      1.00000
      3      -2.8443      1.00000
      4      -0.9935      1.00000
      5       0.7652      1.00000
      6       1.2176      1.00000
      7       2.0590      1.00000
      8       3.2292      0.65798
      9       3.7084     -0.00387
     10       4.2671     -0.00000
     11       4.7022     -0.00000
     12       5.1697     -0.00000
     13       6.2339     -0.00000
     14       7.2691     -0.00000
     15       7.5999     -0.00000
     16       7.9738     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1613      1.00000
      2      -4.2343      1.00000
      3      -2.8443      1.00000
      4      -0.9935      1.00000
      5       0.7652      1.00000
      6       1.2176      1.00000
      7       2.0590      1.00000
      8       3.2292      0.65798
      9       3.7084     -0.00387
     10       4.2671     -0.00000
     11       4.7022     -0.00000
     12       5.1697     -0.00000
     13       6.2339     -0.00000
     14       7.2691     -0.00000
     15       7.5999     -0.00000
     16       7.9738     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4493      1.00000
      2      -2.4123      1.00000
      3      -1.5324      1.00000
      4      -1.5177      1.00000
      5      -0.4039      1.00000
      6       0.0011      1.00000
      7       1.5207      1.00000
      8       2.2107      1.00000
      9       3.3505      0.17716
     10       3.6876     -0.00569
     11       4.4224     -0.00000
     12       5.1223     -0.00000
     13       6.0818     -0.00000
     14       6.6769     -0.00000
     15       6.9361     -0.00000
     16       7.6641     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4493      1.00000
      2      -2.4123      1.00000
      3      -1.5324      1.00000
      4      -1.5177      1.00000
      5      -0.4039      1.00000
      6       0.0011      1.00000
      7       1.5207      1.00000
      8       2.2107      1.00000
      9       3.3505      0.17716
     10       3.6876     -0.00569
     11       4.4224     -0.00000
     12       5.1223     -0.00000
     13       6.0818     -0.00000
     14       6.6769     -0.00000
     15       6.9361     -0.00000
     16       7.6641     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4493      1.00000
      2      -2.4123      1.00000
      3      -1.5324      1.00000
      4      -1.5177      1.00000
      5      -0.4039      1.00000
      6       0.0011      1.00000
      7       1.5207      1.00000
      8       2.2107      1.00000
      9       3.3505      0.17716
     10       3.6876     -0.00569
     11       4.4224     -0.00000
     12       5.1223     -0.00000
     13       6.0818     -0.00000
     14       6.6769     -0.00000
     15       6.9361     -0.00000
     16       7.6641     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7278      1.00000
      2      -1.8170      1.00000
      3      -0.4818      1.00000
      4       0.2500      1.00000
      5       0.3002      1.00000
      6       0.9119      1.00000
      7       1.1125      1.00000
      8       1.4022      1.00000
      9       2.5478      1.00000
     10       2.5578      1.00000
     11       4.4304     -0.00000
     12       4.4503     -0.00000
     13       5.0685     -0.00000
     14       6.4653     -0.00000
     15       6.9760     -0.00000
     16       6.9974     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7278      1.00000
      2      -1.8170      1.00000
      3      -0.4818      1.00000
      4       0.2500      1.00000
      5       0.3002      1.00000
      6       0.9119      1.00000
      7       1.1125      1.00000
      8       1.4022      1.00000
      9       2.5478      1.00000
     10       2.5578      1.00000
     11       4.4304     -0.00000
     12       4.4503     -0.00000
     13       5.0685     -0.00000
     14       6.4653     -0.00000
     15       6.9760     -0.00000
     16       6.9974     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7278      1.00000
      2      -1.8170      1.00000
      3      -0.4818      1.00000
      4       0.2500      1.00000
      5       0.3002      1.00000
      6       0.9119      1.00000
      7       1.1125      1.00000
      8       1.4022      1.00000
      9       2.5478      1.00000
     10       2.5578      1.00000
     11       4.4304     -0.00000
     12       4.4503     -0.00000
     13       5.0685     -0.00000
     14       6.4653     -0.00000
     15       6.9760     -0.00000
     16       6.9974     -0.00000
 Fermi energy:         3.2679749329

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8955      1.00000
      2      -9.9700      1.00000
      3      -8.5857      1.00000
      4      -6.7218      1.00000
      5      -4.3221      1.00000
      6      -1.5566      1.00000
      7       1.6315      1.00000
      8       4.6333     -0.00000
      9       5.3895     -0.00000
     10       7.9207     -0.00000
     11       7.9861     -0.00000
     12      11.8882      0.00000
     13      12.1862      0.00000
     14      16.0654      0.00000
     15      16.1160      0.00000
     16      16.4823      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5950      1.00000
      2      -9.6692      1.00000
      3      -8.2836      1.00000
      4      -6.4172      1.00000
      5      -4.0105      1.00000
      6      -1.2524      1.00000
      7       1.9403      1.00000
      8       4.8968     -0.00000
      9       5.6408     -0.00000
     10       8.1617     -0.00000
     11       8.2231     -0.00000
     12      12.0219      0.00000
     13      12.2856      0.00000
     14      12.4806      0.00000
     15      13.2519      0.00000
     16      14.1545      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5950      1.00000
      2      -9.6692      1.00000
      3      -8.2836      1.00000
      4      -6.4172      1.00000
      5      -4.0105      1.00000
      6      -1.2524      1.00000
      7       1.9403      1.00000
      8       4.8968     -0.00000
      9       5.6408     -0.00000
     10       8.1617     -0.00000
     11       8.2231     -0.00000
     12      12.0219      0.00000
     13      12.2856      0.00000
     14      12.4806      0.00000
     15      13.2520      0.00000
     16      14.0135      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5950      1.00000
      2      -9.6692      1.00000
      3      -8.2836      1.00000
      4      -6.4172      1.00000
      5      -4.0105      1.00000
      6      -1.2524      1.00000
      7       1.9403      1.00000
      8       4.8968     -0.00000
      9       5.6408     -0.00000
     10       8.1617     -0.00000
     11       8.2231     -0.00000
     12      12.0219      0.00000
     13      12.2856      0.00000
     14      12.4806      0.00000
     15      13.2519      0.00000
     16      14.1148      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6933      1.00000
      2      -8.7664      1.00000
      3      -7.3771      1.00000
      4      -5.5036      1.00000
      5      -3.0791      1.00000
      6      -0.3435      1.00000
      7       2.8320      1.00433
      8       5.6362     -0.00000
      9       6.3782     -0.00000
     10       8.0008     -0.00000
     11       8.7561      0.00000
     12       8.9099      0.00000
     13       9.3303      0.00000
     14      10.0754      0.00000
     15      11.5929      0.00000
     16      12.4437      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6933      1.00000
      2      -8.7664      1.00000
      3      -7.3771      1.00000
      4      -5.5036      1.00000
      5      -3.0791      1.00000
      6      -0.3435      1.00000
      7       2.8320      1.00433
      8       5.6362     -0.00000
      9       6.3782     -0.00000
     10       8.0008     -0.00000
     11       8.7561      0.00000
     12       8.9099      0.00000
     13       9.3303      0.00000
     14      10.0754      0.00000
     15      11.5890      0.00000
     16      12.6950      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6933      1.00000
      2      -8.7664      1.00000
      3      -7.3771      1.00000
      4      -5.5036      1.00000
      5      -3.0791      1.00000
      6      -0.3435      1.00000
      7       2.8320      1.00433
      8       5.6362     -0.00000
      9       6.3782     -0.00000
     10       8.0008     -0.00000
     11       8.7561      0.00000
     12       8.9099      0.00000
     13       9.3303      0.00000
     14      10.0754      0.00000
     15      11.5891      0.00000
     16      12.3920      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1884      1.00000
      2      -7.2597      1.00000
      3      -5.8648      1.00000
      4      -3.9836      1.00000
      5      -1.5470      1.00000
      6       1.1225      1.00000
      7       3.5596     -0.02923
      8       4.4313     -0.00000
      9       5.0266     -0.00000
     10       6.0829     -0.00000
     11       7.0938     -0.00000
     12       7.6663     -0.00000
     13       7.8372     -0.00000
     14       9.7648      0.00000
     15      10.1279      0.00000
     16      10.3697      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1884      1.00000
      2      -7.2597      1.00000
      3      -5.8648      1.00000
      4      -3.9836      1.00000
      5      -1.5470      1.00000
      6       1.1225      1.00000
      7       3.5596     -0.02923
      8       4.4313     -0.00000
      9       5.0266     -0.00000
     10       6.0829     -0.00000
     11       7.0938     -0.00000
     12       7.6663     -0.00000
     13       7.8372     -0.00000
     14       9.7648      0.00000
     15      10.1278      0.00000
     16      10.3697      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1884      1.00000
      2      -7.2597      1.00000
      3      -5.8648      1.00000
      4      -3.9836      1.00000
      5      -1.5470      1.00000
      6       1.1225      1.00000
      7       3.5596     -0.02923
      8       4.4313     -0.00000
      9       5.0266     -0.00000
     10       6.0829     -0.00000
     11       7.0938     -0.00000
     12       7.6663     -0.00000
     13       7.8372     -0.00000
     14       9.7648      0.00000
     15      10.1279      0.00000
     16      10.3697      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0744      1.00000
      2      -5.1451      1.00000
      3      -3.7488      1.00000
      4      -1.8866      1.00000
      5      -0.1292      1.00000
      6       0.3527      1.00000
      7       1.2105      1.00000
      8       2.4666      1.00000
      9       3.4000      0.05343
     10       4.2167     -0.00000
     11       6.2446     -0.00000
     12       6.5810     -0.00000
     13       8.6093     -0.00000
     14       9.0303      0.00000
     15       9.3988      0.00000
     16      10.5214      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0744      1.00000
      2      -5.1451      1.00000
      3      -3.7488      1.00000
      4      -1.8866      1.00000
      5      -0.1292      1.00000
      6       0.3527      1.00000
      7       1.2105      1.00000
      8       2.4666      1.00000
      9       3.4000      0.05343
     10       4.2167     -0.00000
     11       6.2446     -0.00000
     12       6.5810     -0.00000
     13       8.6093     -0.00000
     14       9.0303      0.00000
     15       9.3988      0.00000
     16      10.5778      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0744      1.00000
      2      -5.1451      1.00000
      3      -3.7488      1.00000
      4      -1.8866      1.00000
      5      -0.1292      1.00000
      6       0.3527      1.00000
      7       1.2105      1.00000
      8       2.4666      1.00000
      9       3.4000      0.05343
     10       4.2167     -0.00000
     11       6.2446     -0.00000
     12       6.5810     -0.00000
     13       8.6093     -0.00000
     14       9.0303      0.00000
     15       9.3988      0.00000
     16      10.5020      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3651      1.00000
      2      -3.3324      1.00000
      3      -2.4401      1.00000
      4      -2.4282      1.00000
      5      -1.2873      1.00000
      6      -0.8811      1.00000
      7       0.6620      1.00000
      8       1.3735      1.00000
      9       3.3987      0.05642
     10       3.5065     -0.03534
     11       5.7069     -0.00000
     12       6.0382     -0.00000
     13       8.4014     -0.00000
     14       8.8714      0.00000
     15      10.3074      0.00000
     16      10.6333      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3651      1.00000
      2      -3.3324      1.00000
      3      -2.4401      1.00000
      4      -2.4282      1.00000
      5      -1.2873      1.00000
      6      -0.8811      1.00000
      7       0.6620      1.00000
      8       1.3735      1.00000
      9       3.3986      0.05642
     10       3.5065     -0.03534
     11       5.7069     -0.00000
     12       6.0382     -0.00000
     13       8.4014     -0.00000
     14       8.8714      0.00000
     15      10.2617      0.00000
     16      10.5622      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3651      1.00000
      2      -3.3324      1.00000
      3      -2.4401      1.00000
      4      -2.4282      1.00000
      5      -1.2873      1.00000
      6      -0.8811      1.00000
      7       0.6620      1.00000
      8       1.3735      1.00000
      9       3.3986      0.05642
     10       3.5065     -0.03534
     11       5.7069     -0.00000
     12       6.0382     -0.00000
     13       8.4014     -0.00000
     14       8.8714      0.00000
     15      10.2675      0.00000
     16      10.5623      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9940      1.00000
      2      -9.0674      1.00000
      3      -7.6793      1.00000
      4      -5.8081      1.00000
      5      -3.3890      1.00000
      6      -0.6455      1.00000
      7       2.5424      1.00000
      8       5.4080     -0.00000
      9       6.1385     -0.00000
     10       8.6092     -0.00000
     11       8.6319     -0.00000
     12      10.4791      0.00000
     13      10.5313      0.00000
     14      11.0259      0.00000
     15      11.1877      0.00000
     16      12.0590      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9940      1.00000
      2      -9.0674      1.00000
      3      -7.6793      1.00000
      4      -5.8081      1.00000
      5      -3.3890      1.00000
      6      -0.6455      1.00000
      7       2.5424      1.00000
      8       5.4080     -0.00000
      9       6.1385     -0.00000
     10       8.6092     -0.00000
     11       8.6319     -0.00000
     12      10.4791      0.00000
     13      10.5313      0.00000
     14      11.0259      0.00000
     15      11.1878      0.00000
     16      12.0523      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9940      1.00000
      2      -9.0674      1.00000
      3      -7.6793      1.00000
      4      -5.8081      1.00000
      5      -3.3890      1.00000
      6      -0.6455      1.00000
      7       2.5424      1.00000
      8       5.4080     -0.00000
      9       6.1385     -0.00000
     10       8.6092     -0.00000
     11       8.6319     -0.00000
     12      10.4791      0.00000
     13      10.5313      0.00000
     14      11.0259      0.00000
     15      11.1876      0.00000
     16      12.0892      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7906      1.00000
      2      -7.8626      1.00000
      3      -6.4699      1.00000
      4      -4.5909      1.00000
      5      -2.1550      1.00000
      6       0.5526      1.00000
      7       3.6457     -0.01117
      8       5.8537     -0.00000
      9       6.7052     -0.00000
     10       7.0505     -0.00000
     11       7.2090     -0.00000
     12       8.2244     -0.00000
     13       8.7982      0.00000
     14       9.3894      0.00000
     15       9.7950      0.00000
     16       9.9639      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7906      1.00000
      2      -7.8626      1.00000
      3      -6.4699      1.00000
      4      -4.5909      1.00000
      5      -2.1550      1.00000
      6       0.5526      1.00000
      7       3.6457     -0.01117
      8       5.8537     -0.00000
      9       6.7052     -0.00000
     10       7.0505     -0.00000
     11       7.2090     -0.00000
     12       8.2244     -0.00000
     13       8.7983      0.00000
     14       9.3901      0.00000
     15       9.7975      0.00000
     16       9.9639      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7906      1.00000
      2      -7.8626      1.00000
      3      -6.4699      1.00000
      4      -4.5909      1.00000
      5      -2.1550      1.00000
      6       0.5526      1.00000
      7       3.6457     -0.01117
      8       5.8537     -0.00000
      9       6.7052     -0.00000
     10       7.0505     -0.00000
     11       7.2090     -0.00000
     12       8.2244     -0.00000
     13       8.7982      0.00000
     14       9.3984      0.00000
     15       9.7976      0.00000
     16       9.9647      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7906      1.00000
      2      -7.8626      1.00000
      3      -6.4699      1.00000
      4      -4.5909      1.00000
      5      -2.1550      1.00000
      6       0.5526      1.00000
      7       3.6457     -0.01117
      8       5.8537     -0.00000
      9       6.7052     -0.00000
     10       7.0505     -0.00000
     11       7.2090     -0.00000
     12       8.2244     -0.00000
     13       8.7986      0.00000
     14       9.3920      0.00000
     15       9.7969      0.00000
     16       9.9692      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7906      1.00000
      2      -7.8626      1.00000
      3      -6.4699      1.00000
      4      -4.5909      1.00000
      5      -2.1550      1.00000
      6       0.5526      1.00000
      7       3.6457     -0.01117
      8       5.8537     -0.00000
      9       6.7052     -0.00000
     10       7.0505     -0.00000
     11       7.2090     -0.00000
     12       8.2244     -0.00000
     13       8.7982      0.00000
     14       9.3893      0.00000
     15       9.7905      0.00000
     16       9.9663      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7906      1.00000
      2      -7.8626      1.00000
      3      -6.4699      1.00000
      4      -4.5909      1.00000
      5      -2.1550      1.00000
      6       0.5526      1.00000
      7       3.6457     -0.01117
      8       5.8537     -0.00000
      9       6.7052     -0.00000
     10       7.0505     -0.00000
     11       7.2090     -0.00000
     12       8.2244     -0.00000
     13       8.7982      0.00000
     14       9.3909      0.00000
     15       9.8021      0.00000
     16       9.9588      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9808      1.00000
      2      -6.0515      1.00000
      3      -4.6545      1.00000
      4      -2.7746      1.00000
      5      -0.3689      1.00000
      6       1.8085      1.00000
      7       2.4555      1.00000
      8       3.2280      0.66288
      9       4.4318     -0.00000
     10       5.5045     -0.00000
     11       6.1328     -0.00000
     12       7.4717     -0.00000
     13       8.0978     -0.00000
     14       8.3952     -0.00000
     15       8.7067     -0.00000
     16       8.9225      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9808      1.00000
      2      -6.0515      1.00000
      3      -4.6545      1.00000
      4      -2.7746      1.00000
      5      -0.3689      1.00000
      6       1.8085      1.00000
      7       2.4555      1.00000
      8       3.2280      0.66288
      9       4.4318     -0.00000
     10       5.5045     -0.00000
     11       6.1328     -0.00000
     12       7.4717     -0.00000
     13       8.0978     -0.00000
     14       8.3952     -0.00000
     15       8.7067     -0.00000
     16       8.9225      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9808      1.00000
      2      -6.0515      1.00000
      3      -4.6545      1.00000
      4      -2.7746      1.00000
      5      -0.3689      1.00000
      6       1.8085      1.00000
      7       2.4555      1.00000
      8       3.2280      0.66287
      9       4.4318     -0.00000
     10       5.5045     -0.00000
     11       6.1328     -0.00000
     12       7.4717     -0.00000
     13       8.0978     -0.00000
     14       8.3952     -0.00000
     15       8.7067     -0.00000
     16       8.9225      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9808      1.00000
      2      -6.0515      1.00000
      3      -4.6545      1.00000
      4      -2.7746      1.00000
      5      -0.3689      1.00000
      6       1.8085      1.00000
      7       2.4555      1.00000
      8       3.2280      0.66288
      9       4.4318     -0.00000
     10       5.5045     -0.00000
     11       6.1328     -0.00000
     12       7.4717     -0.00000
     13       8.0978     -0.00000
     14       8.3952     -0.00000
     15       8.7067     -0.00000
     16       8.9226      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9808      1.00000
      2      -6.0515      1.00000
      3      -4.6545      1.00000
      4      -2.7746      1.00000
      5      -0.3689      1.00000
      6       1.8085      1.00000
      7       2.4555      1.00000
      8       3.2280      0.66287
      9       4.4318     -0.00000
     10       5.5045     -0.00000
     11       6.1328     -0.00000
     12       7.4717     -0.00000
     13       8.0978     -0.00000
     14       8.3952     -0.00000
     15       8.7067     -0.00000
     16       8.9225      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9808      1.00000
      2      -6.0515      1.00000
      3      -4.6545      1.00000
      4      -2.7746      1.00000
      5      -0.3689      1.00000
      6       1.8085      1.00000
      7       2.4555      1.00000
      8       3.2280      0.66288
      9       4.4318     -0.00000
     10       5.5045     -0.00000
     11       6.1328     -0.00000
     12       7.4717     -0.00000
     13       8.0978     -0.00000
     14       8.3952     -0.00000
     15       8.7067     -0.00000
     16       8.9226      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5580      1.00000
      2      -3.6329      1.00000
      3      -2.2534      1.00000
      4      -1.5388      1.00000
      5      -0.7663      1.00000
      6      -0.3556      1.00000
      7       0.8912      1.00000
      8       2.3026      1.00000
      9       2.8458      1.00558
     10       4.7184     -0.00000
     11       5.0826     -0.00000
     12       6.9125     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4261     -0.00000
     16       9.3288      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5580      1.00000
      2      -3.6329      1.00000
      3      -2.2534      1.00000
      4      -1.5388      1.00000
      5      -0.7663      1.00000
      6      -0.3556      1.00000
      7       0.8912      1.00000
      8       2.3026      1.00000
      9       2.8458      1.00558
     10       4.7184     -0.00000
     11       5.0826     -0.00000
     12       6.9125     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4262     -0.00000
     16       9.3366      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5580      1.00000
      2      -3.6329      1.00000
      3      -2.2534      1.00000
      4      -1.5388      1.00000
      5      -0.7663      1.00000
      6      -0.3556      1.00000
      7       0.8912      1.00000
      8       2.3026      1.00000
      9       2.8458      1.00558
     10       4.7184     -0.00000
     11       5.0826     -0.00000
     12       6.9125     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4262     -0.00000
     16       9.3376      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5580      1.00000
      2      -3.6329      1.00000
      3      -2.2534      1.00000
      4      -1.5388      1.00000
      5      -0.7663      1.00000
      6      -0.3556      1.00000
      7       0.8912      1.00000
      8       2.3026      1.00000
      9       2.8458      1.00558
     10       4.7184     -0.00000
     11       5.0826     -0.00000
     12       6.9125     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4262     -0.00000
     16       9.3252      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5580      1.00000
      2      -3.6329      1.00000
      3      -2.2534      1.00000
      4      -1.5388      1.00000
      5      -0.7663      1.00000
      6      -0.3556      1.00000
      7       0.8912      1.00000
      8       2.3026      1.00000
      9       2.8458      1.00558
     10       4.7184     -0.00000
     11       5.0826     -0.00000
     12       6.9125     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4261     -0.00000
     16       9.3248      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5580      1.00000
      2      -3.6329      1.00000
      3      -2.2534      1.00000
      4      -1.5388      1.00000
      5      -0.7663      1.00000
      6      -0.3556      1.00000
      7       0.8912      1.00000
      8       2.3026      1.00000
      9       2.8458      1.00558
     10       4.7184     -0.00000
     11       5.0826     -0.00000
     12       6.9125     -0.00000
     13       7.4674     -0.00000
     14       7.7792     -0.00000
     15       8.4262     -0.00000
     16       9.3308      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2822      1.00000
      2      -6.3532      1.00000
      3      -4.9570      1.00000
      4      -3.0746      1.00000
      5      -0.6455      1.00000
      6       1.9718      1.00000
      7       4.2627     -0.00000
      8       4.6737     -0.00000
      9       5.3008     -0.00000
     10       5.5680     -0.00000
     11       6.0991     -0.00000
     12       6.5921     -0.00000
     13       7.1237     -0.00000
     14       7.8428     -0.00000
     15       8.4136     -0.00000
     16       8.7713      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2822      1.00000
      2      -6.3532      1.00000
      3      -4.9570      1.00000
      4      -3.0746      1.00000
      5      -0.6455      1.00000
      6       1.9718      1.00000
      7       4.2627     -0.00000
      8       4.6737     -0.00000
      9       5.3008     -0.00000
     10       5.5680     -0.00000
     11       6.0991     -0.00000
     12       6.5921     -0.00000
     13       7.1237     -0.00000
     14       7.8424     -0.00000
     15       8.4129     -0.00000
     16       8.6946     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2822      1.00000
      2      -6.3532      1.00000
      3      -4.9570      1.00000
      4      -3.0746      1.00000
      5      -0.6455      1.00000
      6       1.9718      1.00000
      7       4.2627     -0.00000
      8       4.6737     -0.00000
      9       5.3008     -0.00000
     10       5.5680     -0.00000
     11       6.0991     -0.00000
     12       6.5921     -0.00000
     13       7.1237     -0.00000
     14       7.8426     -0.00000
     15       8.4128     -0.00000
     16       8.8184      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1613      1.00000
      2      -4.2343      1.00000
      3      -2.8444      1.00000
      4      -0.9936      1.00000
      5       0.7652      1.00000
      6       1.2176      1.00000
      7       2.0590      1.00000
      8       3.2291      0.65803
      9       3.7084     -0.00387
     10       4.2671     -0.00000
     11       4.7022     -0.00000
     12       5.1697     -0.00000
     13       6.2339     -0.00000
     14       7.2691     -0.00000
     15       7.5999     -0.00000
     16       7.9738     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1613      1.00000
      2      -4.2343      1.00000
      3      -2.8444      1.00000
      4      -0.9936      1.00000
      5       0.7652      1.00000
      6       1.2176      1.00000
      7       2.0590      1.00000
      8       3.2291      0.65803
      9       3.7084     -0.00387
     10       4.2671     -0.00000
     11       4.7022     -0.00000
     12       5.1697     -0.00000
     13       6.2339     -0.00000
     14       7.2691     -0.00000
     15       7.5999     -0.00000
     16       7.9738     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1613      1.00000
      2      -4.2343      1.00000
      3      -2.8444      1.00000
      4      -0.9936      1.00000
      5       0.7652      1.00000
      6       1.2176      1.00000
      7       2.0590      1.00000
      8       3.2292      0.65802
      9       3.7084     -0.00387
     10       4.2671     -0.00000
     11       4.7022     -0.00000
     12       5.1697     -0.00000
     13       6.2339     -0.00000
     14       7.2691     -0.00000
     15       7.5999     -0.00000
     16       7.9738     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1613      1.00000
      2      -4.2343      1.00000
      3      -2.8444      1.00000
      4      -0.9936      1.00000
      5       0.7652      1.00000
      6       1.2176      1.00000
      7       2.0590      1.00000
      8       3.2292      0.65802
      9       3.7084     -0.00387
     10       4.2671     -0.00000
     11       4.7022     -0.00000
     12       5.1697     -0.00000
     13       6.2339     -0.00000
     14       7.2691     -0.00000
     15       7.5999     -0.00000
     16       7.9738     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1613      1.00000
      2      -4.2343      1.00000
      3      -2.8444      1.00000
      4      -0.9936      1.00000
      5       0.7652      1.00000
      6       1.2176      1.00000
      7       2.0590      1.00000
      8       3.2292      0.65802
      9       3.7084     -0.00387
     10       4.2671     -0.00000
     11       4.7022     -0.00000
     12       5.1697     -0.00000
     13       6.2339     -0.00000
     14       7.2691     -0.00000
     15       7.5999     -0.00000
     16       7.9738     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1613      1.00000
      2      -4.2343      1.00000
      3      -2.8444      1.00000
      4      -0.9936      1.00000
      5       0.7652      1.00000
      6       1.2176      1.00000
      7       2.0590      1.00000
      8       3.2291      0.65803
      9       3.7084     -0.00387
     10       4.2671     -0.00000
     11       4.7022     -0.00000
     12       5.1697     -0.00000
     13       6.2339     -0.00000
     14       7.2691     -0.00000
     15       7.5999     -0.00000
     16       7.9738     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4493      1.00000
      2      -2.4123      1.00000
      3      -1.5324      1.00000
      4      -1.5177      1.00000
      5      -0.4039      1.00000
      6       0.0011      1.00000
      7       1.5207      1.00000
      8       2.2107      1.00000
      9       3.3505      0.17720
     10       3.6876     -0.00569
     11       4.4224     -0.00000
     12       5.1223     -0.00000
     13       6.0818     -0.00000
     14       6.6769     -0.00000
     15       6.9361     -0.00000
     16       7.6641     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4493      1.00000
      2      -2.4123      1.00000
      3      -1.5324      1.00000
      4      -1.5177      1.00000
      5      -0.4039      1.00000
      6       0.0011      1.00000
      7       1.5207      1.00000
      8       2.2107      1.00000
      9       3.3505      0.17720
     10       3.6876     -0.00569
     11       4.4224     -0.00000
     12       5.1223     -0.00000
     13       6.0818     -0.00000
     14       6.6769     -0.00000
     15       6.9361     -0.00000
     16       7.6641     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4493      1.00000
      2      -2.4123      1.00000
      3      -1.5324      1.00000
      4      -1.5177      1.00000
      5      -0.4039      1.00000
      6       0.0011      1.00000
      7       1.5207      1.00000
      8       2.2107      1.00000
      9       3.3505      0.17720
     10       3.6876     -0.00569
     11       4.4224     -0.00000
     12       5.1223     -0.00000
     13       6.0818     -0.00000
     14       6.6769     -0.00000
     15       6.9361     -0.00000
     16       7.6641     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7278      1.00000
      2      -1.8170      1.00000
      3      -0.4818      1.00000
      4       0.2500      1.00000
      5       0.3002      1.00000
      6       0.9119      1.00000
      7       1.1125      1.00000
      8       1.4022      1.00000
      9       2.5478      1.00000
     10       2.5578      1.00000
     11       4.4304     -0.00000
     12       4.4503     -0.00000
     13       5.0685     -0.00000
     14       6.4653     -0.00000
     15       6.9760     -0.00000
     16       6.9974     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7278      1.00000
      2      -1.8170      1.00000
      3      -0.4818      1.00000
      4       0.2500      1.00000
      5       0.3002      1.00000
      6       0.9119      1.00000
      7       1.1125      1.00000
      8       1.4022      1.00000
      9       2.5478      1.00000
     10       2.5578      1.00000
     11       4.4304     -0.00000
     12       4.4503     -0.00000
     13       5.0685     -0.00000
     14       6.4653     -0.00000
     15       6.9760     -0.00000
     16       6.9974     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7278      1.00000
      2      -1.8170      1.00000
      3      -0.4818      1.00000
      4       0.2500      1.00000
      5       0.3002      1.00000
      6       0.9119      1.00000
      7       1.1125      1.00000
      8       1.4022      1.00000
      9       2.5478      1.00000
     10       2.5578      1.00000
     11       4.4304     -0.00000
     12       4.4503     -0.00000
     13       5.0685     -0.00000
     14       6.4653     -0.00000
     15       6.9760     -0.00000
     16       6.9974     -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
  8.062  13.762  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.762  23.485  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.762  23.485  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.597 -62.799   0.000  -0.055   0.000  -0.000  -0.026  -0.000
-62.799  33.536  -0.000   0.021  -0.000   0.000   0.015   0.000
  0.000  -0.000   2.100  -0.000  -0.000  -0.326   0.000   0.000
 -0.055   0.021  -0.000   1.627   0.000   0.000  -0.250  -0.000
  0.000  -0.000  -0.000   0.000   2.100   0.000  -0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.026   0.015   0.000  -0.250  -0.000  -0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    202.2578: real time    203.6750
    FORNL :  cpu time      0.4502: real time      0.4553
    FORCOR:  cpu time      1.9499: real time      1.9605
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.103E-06 0.888E-05 0.182E+03   0.419E-13 0.281E-13 -.181E+03   -.412E-07 -.970E-05 -.124E+01
   0.368E-05 -.944E-05 0.909E+02   0.269E-14 0.450E-14 -.910E+02   -.392E-05 0.999E-05 0.114E+00
   0.249E-05 -.898E-06 -.368E+00   -.143E-12 -.802E-13 0.357E+00   -.273E-05 0.142E-05 0.284E-01
   0.156E-05 -.550E-05 -.913E+02   0.136E-12 0.777E-13 0.914E+02   -.278E-05 0.658E-05 -.441E-01
   0.559E-05 -.633E-05 -.181E+03   -.480E-13 -.270E-13 0.180E+03   -.509E-05 0.737E-05 0.115E+01
 -----------------------------------------------------------------------------------------------
   0.146E-04 -.139E-04 -.119E-01   -.971E-14 0.313E-14 0.568E-13   -.146E-04 0.157E-04 0.438E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.095659
      0.00000      0.00000      2.34420         0.000000      0.000000      0.012354
      1.42873      0.82488      4.67690         0.000000      0.000000      0.017999
      2.85746      1.64976      7.01480        -0.000001      0.000001      0.026476
      0.00000      0.00000      9.37955        -0.000000      0.000000      0.038829
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000002     -0.007999


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89820685 eV

  energy  without entropy=      -13.88876985  energy(sigma->0) =      -13.89506119
 
 d Force = 0.2172678E-03[ 0.215E-03, 0.219E-03]  d Energy = 0.2205486E-03-0.328E-05
 d Force = 0.6573088E+00[ 0.657E+00, 0.657E+00]  d Ewald  = 0.6573088E+00-0.771E-09


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


    POTLOK:  cpu time      1.9625: real time      1.9734


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.130E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.0894
 eigenvalue spectrum of G is  6.0803  2.0986


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


    WAVPRE:  cpu time      0.0060: real time      0.0641
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0669: real time      0.0673
    POTLOK:  cpu time      1.9617: real time      1.9729
    EDDIAG:  cpu time    278.0506: real time    280.3375
    CHARGE:  cpu time      0.1992: real time      0.2015
 writing wavefunctions
     LOOP+:  cpu time   2738.3605: real time   2761.6409


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


    POTLOK:  cpu time      0.7227: real time      0.7282
    SETDIJ:  cpu time      1.2399: real time      1.2466
    TRIAL :  cpu time    279.4142: real time    281.7113
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1996: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time    281.5870: real time    283.8986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2733012E+00  (-0.1645945E+00)
 number of electron      15.0000000 magnetization      -0.0000114
 augmentation part       -0.0081063 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -679.01375947
  -exchange      EXHF   =        33.18272662
  -V(xc)+E(xc)   XCENC  =       -83.57129088
  PAW double counting   =     96427.06448699   -96326.10090264
  entropy T*S    EENTRO =        -0.00815174
  eigenvalues    EBANDS =       -29.85287109
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.62489909 eV

  energy without entropy =      -13.61674735  energy(sigma->0) =      -13.62218184
  exchange ACFDT corr.  =        -0.00841066  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7277
    SETDIJ:  cpu time      1.2436: real time      1.2491
    TRIAL :  cpu time    279.6456: real time    281.9394
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.1996: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time    281.8150: real time    284.1215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9033805E-01  (-0.1131732E+00)
 number of electron      15.0000000 magnetization      -0.0000118
 augmentation part       -0.0076572 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -675.29785993
  -exchange      EXHF   =        33.16153173
  -V(xc)+E(xc)   XCENC  =       -83.57941056
  PAW double counting   =     96019.47269560   -95918.50910884
  entropy T*S    EENTRO =        -0.00833503
  eigenvalues    EBANDS =       -33.62981187
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.71523714 eV

  energy without entropy =      -13.70690211  energy(sigma->0) =      -13.71245880
  exchange ACFDT corr.  =        -0.01041540  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7280
    SETDIJ:  cpu time      1.2476: real time      1.2528
    TRIAL :  cpu time    279.0163: real time    281.2986
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2005: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time    281.1906: real time    283.4852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8681246E-01  (-0.6455077E-01)
 number of electron      15.0000000 magnetization      -0.0000126
 augmentation part       -0.0072155 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -673.31205302
  -exchange      EXHF   =        33.14312814
  -V(xc)+E(xc)   XCENC  =       -83.58635122
  PAW double counting   =     95769.64700065   -95668.68335910
  entropy T*S    EENTRO =        -0.00873659
  eigenvalues    EBANDS =       -35.67695850
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80204960 eV

  energy without entropy =      -13.79331301  energy(sigma->0) =      -13.79913740
  exchange ACFDT corr.  =        -0.00847842  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7276
    SETDIJ:  cpu time      1.2474: real time      1.2527
    TRIAL :  cpu time    279.4940: real time    281.7807
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2002: real time      0.2019
    --------------------------------------------
      LOOP:  cpu time    281.6672: real time    283.9664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4367971E-01  (-0.4193916E-01)
 number of electron      15.0000000 magnetization      -0.0000137
 augmentation part       -0.0068524 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.03319657
  -exchange      EXHF   =        33.13666393
  -V(xc)+E(xc)   XCENC  =       -83.58881531
  PAW double counting   =     95787.40813117   -95686.44527233
  entropy T*S    EENTRO =        -0.00898763
  eigenvalues    EBANDS =       -34.98938207
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.84572931 eV

  energy without entropy =      -13.83674168  energy(sigma->0) =      -13.84273343
  exchange ACFDT corr.  =        -0.00916385  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7276
    SETDIJ:  cpu time      1.2452: real time      1.2504
    TRIAL :  cpu time    279.2843: real time    281.5647
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1997: real time      0.2013
    --------------------------------------------
      LOOP:  cpu time    281.4548: real time    283.7474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2763142E-01  (-0.1496456E-01)
 number of electron      15.0000000 magnetization      -0.0000147
 augmentation part       -0.0065094 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -675.00789709
  -exchange      EXHF   =        33.13704193
  -V(xc)+E(xc)   XCENC  =       -83.58892452
  PAW double counting   =     96064.74041372   -95963.77866061
  entropy T*S    EENTRO =        -0.00898883
  eigenvalues    EBANDS =       -34.04122501
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87336073 eV

  energy without entropy =      -13.86437189  energy(sigma->0) =      -13.87036445
  exchange ACFDT corr.  =        -0.00901073  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7274
    SETDIJ:  cpu time      1.2471: real time      1.2523
    TRIAL :  cpu time    279.8444: real time    282.1167
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2005: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time    282.0176: real time    284.3025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1123689E-01  (-0.1039211E-01)
 number of electron      15.0000000 magnetization      -0.0000154
 augmentation part       -0.0061575 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.95176069
  -exchange      EXHF   =        33.13826294
  -V(xc)+E(xc)   XCENC  =       -83.58877256
  PAW double counting   =     96598.02878667   -96497.06809155
  entropy T*S    EENTRO =        -0.00891916
  eigenvalues    EBANDS =       -34.10891205
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88459762 eV

  energy without entropy =      -13.87567846  energy(sigma->0) =      -13.88162457
  exchange ACFDT corr.  =        -0.00897911  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7274
    SETDIJ:  cpu time      1.2398: real time      1.2451
    TRIAL :  cpu time    279.4287: real time    281.7052
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2003: real time      0.2019
    --------------------------------------------
      LOOP:  cpu time    281.5942: real time    283.8830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6231404E-02  (-0.4658381E-02)
 number of electron      15.0000000 magnetization      -0.0000160
 augmentation part       -0.0058029 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.58045359
  -exchange      EXHF   =        33.13920129
  -V(xc)+E(xc)   XCENC  =       -83.58860344
  PAW double counting   =     97278.09029260   -97177.13022341
  entropy T*S    EENTRO =        -0.00895476
  eigenvalues    EBANDS =       -34.48700178
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89082902 eV

  energy without entropy =      -13.88187426  energy(sigma->0) =      -13.88784410
  exchange ACFDT corr.  =        -0.00886354  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7281
    SETDIJ:  cpu time      1.2336: real time      1.2388
    TRIAL :  cpu time    280.0510: real time    282.3313
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2010: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    282.2115: real time    284.5041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3768054E-02  (-0.3196615E-02)
 number of electron      15.0000000 magnetization      -0.0000167
 augmentation part       -0.0054589 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.63897368
  -exchange      EXHF   =        33.14025574
  -V(xc)+E(xc)   XCENC  =       -83.58823952
  PAW double counting   =     97986.06378420   -97885.10399660
  entropy T*S    EENTRO =        -0.00905578
  eigenvalues    EBANDS =       -34.43335093
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89459708 eV

  energy without entropy =      -13.88554130  energy(sigma->0) =      -13.89157849
  exchange ACFDT corr.  =        -0.00884952  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7282
    SETDIJ:  cpu time      1.2328: real time      1.2381
    TRIAL :  cpu time    279.5034: real time    281.7835
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2006: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time    281.6629: real time    283.9552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2292012E-02  (-0.2194710E-02)
 number of electron      15.0000000 magnetization      -0.0000172
 augmentation part       -0.0051419 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.92096425
  -exchange      EXHF   =        33.14071973
  -V(xc)+E(xc)   XCENC  =       -83.58802233
  PAW double counting   =     98673.90301857   -98572.94325043
  entropy T*S    EENTRO =        -0.00912826
  eigenvalues    EBANDS =       -34.15421306
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89688909 eV

  energy without entropy =      -13.88776083  energy(sigma->0) =      -13.89384634
  exchange ACFDT corr.  =        -0.00890882  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7278
    SETDIJ:  cpu time      1.2323: real time      1.2375
    TRIAL :  cpu time    280.0690: real time    282.3504
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2009: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    282.2274: real time    284.5214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1655958E-02  (-0.1044664E-02)
 number of electron      15.0000000 magnetization      -0.0000177
 augmentation part       -0.0048650 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.97755309
  -exchange      EXHF   =        33.14007302
  -V(xc)+E(xc)   XCENC  =       -83.58822442
  PAW double counting   =     99319.15267239   -99218.19292650
  entropy T*S    EENTRO =        -0.00916277
  eigenvalues    EBANDS =       -34.09833667
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89854505 eV

  energy without entropy =      -13.88938227  energy(sigma->0) =      -13.89549079
  exchange ACFDT corr.  =        -0.00895062  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7211: real time      0.7287
    SETDIJ:  cpu time      1.2355: real time      1.2406
    TRIAL :  cpu time    280.4827: real time    282.7732
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2007: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    282.6434: real time    284.9483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8154786E-03  (-0.6347720E-03)
 number of electron      15.0000000 magnetization      -0.0000182
 augmentation part       -0.0046290 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.81330221
  -exchange      EXHF   =        33.13893404
  -V(xc)+E(xc)   XCENC  =       -83.58865164
  PAW double counting   =     99897.68964024   -99796.72993901
  entropy T*S    EENTRO =        -0.00918913
  eigenvalues    EBANDS =       -34.26175764
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89936053 eV

  energy without entropy =      -13.89017140  energy(sigma->0) =      -13.89629748
  exchange ACFDT corr.  =        -0.00895650  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7278
    SETDIJ:  cpu time      1.2460: real time      1.2512
    TRIAL :  cpu time    280.9561: real time    283.2553
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2010: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    283.1286: real time    285.4401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4338955E-03  (-0.2601191E-03)
 number of electron      15.0000000 magnetization      -0.0000186
 augmentation part       -0.0044275 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.69489535
  -exchange      EXHF   =        33.13817768
  -V(xc)+E(xc)   XCENC  =       -83.58896955
  PAW double counting   =    100403.17571215  -100302.21616378
  entropy T*S    EENTRO =        -0.00922033
  eigenvalues    EBANDS =       -34.37934491
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89979442 eV

  energy without entropy =      -13.89057409  energy(sigma->0) =      -13.89672098
  exchange ACFDT corr.  =        -0.00895617  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7277
    SETDIJ:  cpu time      1.2468: real time      1.2521
    TRIAL :  cpu time    280.1052: real time    282.3917
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2002: real time      0.2018
    --------------------------------------------
      LOOP:  cpu time    282.2777: real time    284.5766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2068707E-03  (-0.1468045E-03)
 number of electron      15.0000000 magnetization      -0.0000189
 augmentation part       -0.0042555 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.72325117
  -exchange      EXHF   =        33.13801792
  -V(xc)+E(xc)   XCENC  =       -83.58907810
  PAW double counting   =    100842.42093502  -100741.46153192
  entropy T*S    EENTRO =        -0.00924998
  eigenvalues    EBANDS =       -34.35075117
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90000129 eV

  energy without entropy =      -13.89075131  energy(sigma->0) =      -13.89691797
  exchange ACFDT corr.  =        -0.00896119  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7280
    SETDIJ:  cpu time      1.2493: real time      1.2545
    TRIAL :  cpu time    279.9067: real time    282.1805
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2004: real time      0.2021
    --------------------------------------------
      LOOP:  cpu time    282.0824: real time    284.3687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1025735E-03  (-0.8674235E-04)
 number of electron      15.0000000 magnetization      -0.0000191
 augmentation part       -0.0041099 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.79337265
  -exchange      EXHF   =        33.13808170
  -V(xc)+E(xc)   XCENC  =       -83.58909968
  PAW double counting   =    101221.03861505  -101120.07945448
  entropy T*S    EENTRO =        -0.00927098
  eigenvalues    EBANDS =       -34.28050229
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90010387 eV

  energy without entropy =      -13.89083288  energy(sigma->0) =      -13.89701354
  exchange ACFDT corr.  =        -0.00896793  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7301
    SETDIJ:  cpu time      1.2443: real time      1.2495
    TRIAL :  cpu time    279.1532: real time    281.4320
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2011: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    281.3242: real time    283.6177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7013667E-04  (-0.5232462E-04)
 number of electron      15.0000000 magnetization      -0.0000192
 augmentation part       -0.0039865 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.80882622
  -exchange      EXHF   =        33.13803142
  -V(xc)+E(xc)   XCENC  =       -83.58915402
  PAW double counting   =    101543.22761661  -101442.26860717
  entropy T*S    EENTRO =        -0.00928534
  eigenvalues    EBANDS =       -34.26484211
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90017400 eV

  energy without entropy =      -13.89088866  energy(sigma->0) =      -13.89707889
  exchange ACFDT corr.  =        -0.00897132  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7279
    SETDIJ:  cpu time      1.2325: real time      1.2376
    TRIAL :  cpu time    279.5271: real time    281.8067
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2003: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    281.6855: real time    283.9775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4328977E-04  (-0.4036323E-04)
 number of electron      15.0000000 magnetization      -0.0000192
 augmentation part       -0.0038801 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.78327600
  -exchange      EXHF   =        33.13785670
  -V(xc)+E(xc)   XCENC  =       -83.58924188
  PAW double counting   =    101815.67172964  -101714.71290870
  entropy T*S    EENTRO =        -0.00929939
  eigenvalues    EBANDS =       -34.28997018
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90021729 eV

  energy without entropy =      -13.89091790  energy(sigma->0) =      -13.89711750
  exchange ACFDT corr.  =        -0.00897218  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7283
    SETDIJ:  cpu time      1.2328: real time      1.2380
    TRIAL :  cpu time    279.8564: real time    282.1432
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1999: real time      0.2016
    --------------------------------------------
      LOOP:  cpu time    282.0153: real time    284.3145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3265265E-04  (-0.2603567E-04)
 number of electron      15.0000000 magnetization      -0.0000193
 augmentation part       -0.0037884 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.76858664
  -exchange      EXHF   =        33.13768607
  -V(xc)+E(xc)   XCENC  =       -83.58931723
  PAW double counting   =    102048.26824231  -101947.30950891
  entropy T*S    EENTRO =        -0.00931464
  eigenvalues    EBANDS =       -34.30434462
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90024995 eV

  energy without entropy =      -13.89093531  energy(sigma->0) =      -13.89714507
  exchange ACFDT corr.  =        -0.00897467  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7281
    SETDIJ:  cpu time      1.2345: real time      1.2397
    TRIAL :  cpu time    279.8300: real time    282.1089
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2007: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    281.9918: real time    284.2830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2267916E-04  (-0.1968700E-04)
 number of electron      15.0000000 magnetization      -0.0000193
 augmentation part       -0.0037103 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.77648677
  -exchange      EXHF   =        33.13756519
  -V(xc)+E(xc)   XCENC  =       -83.58936911
  PAW double counting   =    102247.60193272  -102146.64330707
  entropy T*S    EENTRO =        -0.00932767
  eigenvalues    EBANDS =       -34.29617141
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90027262 eV

  energy without entropy =      -13.89094496  energy(sigma->0) =      -13.89716340
  exchange ACFDT corr.  =        -0.00897947  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7278
    SETDIJ:  cpu time      1.2373: real time      1.2425
    TRIAL :  cpu time    280.2216: real time    282.5023
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2002: real time      0.2019
    --------------------------------------------
      LOOP:  cpu time    282.3846: real time    284.6778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1642137E-04  (-0.1381892E-04)
 number of electron      15.0000000 magnetization      -0.0000193
 augmentation part       -0.0036456 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.78551989
  -exchange      EXHF   =        33.13746191
  -V(xc)+E(xc)   XCENC  =       -83.58941478
  PAW double counting   =    102417.78333884  -102316.82479189
  entropy T*S    EENTRO =        -0.00933668
  eigenvalues    EBANDS =       -34.28691405
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90028905 eV

  energy without entropy =      -13.89095236  energy(sigma->0) =      -13.89717682
  exchange ACFDT corr.  =        -0.00898338  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2465: real time      1.2517
    TRIAL :  cpu time    279.9786: real time    282.2551
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2000: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time    282.1507: real time    284.4395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1203940E-04  (-0.9839447E-05)
 number of electron      15.0000000 magnetization      -0.0000193
 augmentation part       -0.0035930 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.78343772
  -exchange      EXHF   =        33.13735788
  -V(xc)+E(xc)   XCENC  =       -83.58946119
  PAW double counting   =    102560.37773205  -102459.41926830
  entropy T*S    EENTRO =        -0.00934337
  eigenvalues    EBANDS =       -34.28876559
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90030108 eV

  energy without entropy =      -13.89095771  energy(sigma->0) =      -13.89718663
  exchange ACFDT corr.  =        -0.00898471  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2405: real time      1.2459
    TRIAL :  cpu time    280.2733: real time    282.5585
    CORREC:  cpu time      0.0028: real time      0.0028
    EDDIAG:  cpu time    278.0050: real time    280.2653
    CHARGE:  cpu time      0.1997: real time      0.2014
    --------------------------------------------
      LOOP:  cpu time    560.4444: real time    565.0024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8523130E-05  (-0.7214175E-05)
 number of electron      15.0000000 magnetization      -0.0000193
 augmentation part       -0.0035511 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.09349422
  -Hartree energ DENC   =      -674.77759397
  -exchange      EXHF   =        33.13720752
  -V(xc)+E(xc)   XCENC  =       -83.58950048
  PAW double counting   =    102677.50943469  -102576.55106146
  entropy T*S    EENTRO =        -0.00934951
  eigenvalues    EBANDS =       -34.29439178
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90030961 eV

  energy without entropy =      -13.89096010  energy(sigma->0) =      -13.89719310
  exchange ACFDT corr.  =        -0.00898489  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.2729


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7283       2 -69.7776       3 -69.8743       4 -69.7826       5 -69.7338
 
 
 
 E-fermi :   3.3062     XC(G=0):  -5.1314     alpha+bet : -8.9779

 Fermi energy:         3.3061567163

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7817      1.00000
      2      -9.9191      1.00000
      3      -8.5472      1.00000
      4      -6.6762      1.00000
      5      -4.3658      1.00000
      6      -1.5506      1.00000
      7       1.5598      1.00000
      8       4.5795     -0.00000
      9       5.3570     -0.00000
     10       7.9001     -0.00000
     11       7.9475     -0.00000
     12      11.8760      0.00000
     13      12.1518      0.00000
     14      16.1738      0.00000
     15      16.2059      0.00000
     16      16.2498      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4811      1.00000
      2      -9.6183      1.00000
      3      -8.2451      1.00000
      4      -6.3715      1.00000
      5      -4.0545      1.00000
      6      -1.2465      1.00000
      7       1.8691      1.00000
      8       4.8435     -0.00000
      9       5.6085     -0.00000
     10       8.1420     -0.00000
     11       8.1856     -0.00000
     12      12.0338      0.00000
     13      12.2752      0.00000
     14      12.5475      0.00000
     15      13.2877      0.00000
     16      14.1333      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4811      1.00000
      2      -9.6183      1.00000
      3      -8.2451      1.00000
      4      -6.3715      1.00000
      5      -4.0545      1.00000
      6      -1.2465      1.00000
      7       1.8691      1.00000
      8       4.8435     -0.00000
      9       5.6085     -0.00000
     10       8.1420     -0.00000
     11       8.1856     -0.00000
     12      12.0338      0.00000
     13      12.2752      0.00000
     14      12.5475      0.00000
     15      13.2880      0.00000
     16      14.1214      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4811      1.00000
      2      -9.6183      1.00000
      3      -8.2451      1.00000
      4      -6.3715      1.00000
      5      -4.0545      1.00000
      6      -1.2465      1.00000
      7       1.8691      1.00000
      8       4.8435     -0.00000
      9       5.6085     -0.00000
     10       8.1420     -0.00000
     11       8.1856     -0.00000
     12      12.0338      0.00000
     13      12.2752      0.00000
     14      12.5475      0.00000
     15      13.2878      0.00000
     16      14.1428      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5790      1.00000
      2      -8.7155      1.00000
      3      -7.3385      1.00000
      4      -5.4577      1.00000
      5      -3.1238      1.00000
      6      -0.3380      1.00000
      7       2.7638      1.00043
      8       5.5887     -0.00000
      9       6.3479     -0.00000
     10       8.0845     -0.00000
     11       8.7777      0.00000
     12       8.8866      0.00000
     13       9.3421      0.00000
     14      10.1056      0.00000
     15      11.6268      0.00000
     16      12.5022      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.5790      1.00000
      2      -8.7155      1.00000
      3      -7.3385      1.00000
      4      -5.4577      1.00000
      5      -3.1238      1.00000
      6      -0.3380      1.00000
      7       2.7638      1.00043
      8       5.5887     -0.00000
      9       6.3479     -0.00000
     10       8.0845     -0.00000
     11       8.7777      0.00000
     12       8.8866      0.00000
     13       9.3421      0.00000
     14      10.1056      0.00000
     15      11.6268      0.00000
     16      12.6152      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.5790      1.00000
      2      -8.7155      1.00000
      3      -7.3385      1.00000
      4      -5.4577      1.00000
      5      -3.1238      1.00000
      6      -0.3380      1.00000
      7       2.7638      1.00043
      8       5.5887     -0.00000
      9       6.3479     -0.00000
     10       8.0845     -0.00000
     11       8.7777      0.00000
     12       8.8866      0.00000
     13       9.3421      0.00000
     14      10.1056      0.00000
     15      11.6268      0.00000
     16      12.7035      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0732      1.00000
      2      -7.2088      1.00000
      3      -5.8261      1.00000
      4      -3.9372      1.00000
      5      -1.5921      1.00000
      6       1.1297      1.00000
      7       3.6223     -0.02385
      8       4.4458     -0.00000
      9       5.0309     -0.00000
     10       6.1174     -0.00000
     11       7.0541     -0.00000
     12       7.6371     -0.00000
     13       7.8722     -0.00000
     14       9.7143      0.00000
     15      10.1217      0.00000
     16      10.3360      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.0732      1.00000
      2      -7.2088      1.00000
      3      -5.8261      1.00000
      4      -3.9372      1.00000
      5      -1.5921      1.00000
      6       1.1297      1.00000
      7       3.6223     -0.02385
      8       4.4458     -0.00000
      9       5.0309     -0.00000
     10       6.1174     -0.00000
     11       7.0541     -0.00000
     12       7.6371     -0.00000
     13       7.8722     -0.00000
     14       9.7143      0.00000
     15      10.1217      0.00000
     16      10.3360      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.0732      1.00000
      2      -7.2088      1.00000
      3      -5.8261      1.00000
      4      -3.9372      1.00000
      5      -1.5921      1.00000
      6       1.1297      1.00000
      7       3.6223     -0.02385
      8       4.4458     -0.00000
      9       5.0309     -0.00000
     10       6.1174     -0.00000
     11       7.0541     -0.00000
     12       7.6371     -0.00000
     13       7.8722     -0.00000
     14       9.7143      0.00000
     15      10.1217      0.00000
     16      10.3360      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9579      1.00000
      2      -5.0939      1.00000
      3      -3.7096      1.00000
      4      -1.8381      1.00000
      5      -0.0315      1.00000
      6       0.3628      1.00000
      7       1.2293      1.00000
      8       2.4952      1.00000
      9       3.4006      0.14273
     10       4.2603     -0.00000
     11       6.1868     -0.00000
     12       6.5221     -0.00000
     13       8.5739     -0.00000
     14       9.0173      0.00000
     15       9.3687      0.00000
     16      10.6428      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.9579      1.00000
      2      -5.0939      1.00000
      3      -3.7096      1.00000
      4      -1.8381      1.00000
      5      -0.0315      1.00000
      6       0.3628      1.00000
      7       1.2293      1.00000
      8       2.4952      1.00000
      9       3.4006      0.14272
     10       4.2603     -0.00000
     11       6.1868     -0.00000
     12       6.5221     -0.00000
     13       8.5739     -0.00000
     14       9.0173      0.00000
     15       9.3687      0.00000
     16      10.6396      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.9579      1.00000
      2      -5.0939      1.00000
      3      -3.7096      1.00000
      4      -1.8381      1.00000
      5      -0.0315      1.00000
      6       0.3628      1.00000
      7       1.2293      1.00000
      8       2.4952      1.00000
      9       3.4006      0.14272
     10       4.2603     -0.00000
     11       6.1868     -0.00000
     12       6.5221     -0.00000
     13       8.5739     -0.00000
     14       9.0173      0.00000
     15       9.3687      0.00000
     16      10.6297      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2492      1.00000
      2      -3.2123      1.00000
      3      -2.3969      1.00000
      4      -2.3671      1.00000
      5      -1.2442      1.00000
      6      -0.8414      1.00000
      7       0.7123      1.00000
      8       1.4085      1.00000
      9       3.3497      0.31651
     10       3.4535      0.02630
     11       5.7154     -0.00000
     12       6.0307     -0.00000
     13       8.3199     -0.00000
     14       8.8258      0.00000
     15      10.3916      0.00000
     16      10.5571      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2492      1.00000
      2      -3.2123      1.00000
      3      -2.3969      1.00000
      4      -2.3671      1.00000
      5      -1.2442      1.00000
      6      -0.8414      1.00000
      7       0.7123      1.00000
      8       1.4085      1.00000
      9       3.3497      0.31647
     10       3.4535      0.02629
     11       5.7154     -0.00000
     12       6.0307     -0.00000
     13       8.3199     -0.00000
     14       8.8258      0.00000
     15      10.3753      0.00000
     16      10.5668      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2492      1.00000
      2      -3.2123      1.00000
      3      -2.3969      1.00000
      4      -2.3671      1.00000
      5      -1.2442      1.00000
      6      -0.8414      1.00000
      7       0.7123      1.00000
      8       1.4085      1.00000
      9       3.3497      0.31650
     10       3.4535      0.02629
     11       5.7154     -0.00000
     12       6.0307     -0.00000
     13       8.3199     -0.00000
     14       8.8258      0.00000
     15      10.3753      0.00000
     16      10.5674      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.8798      1.00000
      2      -9.0165      1.00000
      3      -7.6408      1.00000
      4      -5.7623      1.00000
      5      -3.4334      1.00000
      6      -0.6398      1.00000
      7       2.4728      1.00000
      8       5.3565     -0.00000
      9       6.1069     -0.00000
     10       8.5966     -0.00000
     11       8.6036     -0.00000
     12      10.5801      0.00000
     13      10.6236      0.00000
     14      11.0827      0.00000
     15      11.2277      0.00000
     16      12.0847      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.8798      1.00000
      2      -9.0165      1.00000
      3      -7.6408      1.00000
      4      -5.7623      1.00000
      5      -3.4334      1.00000
      6      -0.6398      1.00000
      7       2.4728      1.00000
      8       5.3565     -0.00000
      9       6.1069     -0.00000
     10       8.5966     -0.00000
     11       8.6036     -0.00000
     12      10.5801      0.00000
     13      10.6237      0.00000
     14      11.0827      0.00000
     15      11.2276      0.00000
     16      12.0938      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.8798      1.00000
      2      -9.0165      1.00000
      3      -7.6408      1.00000
      4      -5.7623      1.00000
      5      -3.4334      1.00000
      6      -0.6398      1.00000
      7       2.4728      1.00000
      8       5.3565     -0.00000
      9       6.1069     -0.00000
     10       8.5966     -0.00000
     11       8.6036     -0.00000
     12      10.5801      0.00000
     13      10.6237      0.00000
     14      11.0827      0.00000
     15      11.2276      0.00000
     16      12.0858      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.6757      1.00000
      2      -7.8117      1.00000
      3      -6.4312      1.00000
      4      -4.5446      1.00000
      5      -2.2000      1.00000
      6       0.5582      1.00000
      7       3.5876     -0.03143
      8       5.8987     -0.00000
      9       6.7131     -0.00000
     10       7.0865     -0.00000
     11       7.1900     -0.00000
     12       8.2660     -0.00000
     13       8.8806      0.00000
     14       9.4253      0.00000
     15       9.7727      0.00000
     16       9.9654      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6757      1.00000
      2      -7.8117      1.00000
      3      -6.4312      1.00000
      4      -4.5446      1.00000
      5      -2.2000      1.00000
      6       0.5582      1.00000
      7       3.5876     -0.03143
      8       5.8987     -0.00000
      9       6.7131     -0.00000
     10       7.0865     -0.00000
     11       7.1900     -0.00000
     12       8.2660     -0.00000
     13       8.8806      0.00000
     14       9.4246      0.00000
     15       9.7686      0.00000
     16       9.9642      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.6757      1.00000
      2      -7.8117      1.00000
      3      -6.4312      1.00000
      4      -4.5446      1.00000
      5      -2.2000      1.00000
      6       0.5582      1.00000
      7       3.5876     -0.03143
      8       5.8987     -0.00000
      9       6.7131     -0.00000
     10       7.0865     -0.00000
     11       7.1900     -0.00000
     12       8.2660     -0.00000
     13       8.8805      0.00000
     14       9.4254      0.00000
     15       9.7712      0.00000
     16       9.9615      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.6757      1.00000
      2      -7.8117      1.00000
      3      -6.4312      1.00000
      4      -4.5446      1.00000
      5      -2.2000      1.00000
      6       0.5582      1.00000
      7       3.5876     -0.03143
      8       5.8987     -0.00000
      9       6.7131     -0.00000
     10       7.0865     -0.00000
     11       7.1900     -0.00000
     12       8.2660     -0.00000
     13       8.8807      0.00000
     14       9.4235      0.00000
     15       9.7699      0.00000
     16       9.9646      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6757      1.00000
      2      -7.8117      1.00000
      3      -6.4312      1.00000
      4      -4.5446      1.00000
      5      -2.2000      1.00000
      6       0.5582      1.00000
      7       3.5876     -0.03143
      8       5.8987     -0.00000
      9       6.7131     -0.00000
     10       7.0865     -0.00000
     11       7.1900     -0.00000
     12       8.2660     -0.00000
     13       8.8805      0.00000
     14       9.4229      0.00000
     15       9.7739      0.00000
     16       9.9634      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.6757      1.00000
      2      -7.8117      1.00000
      3      -6.4312      1.00000
      4      -4.5446      1.00000
      5      -2.2000      1.00000
      6       0.5582      1.00000
      7       3.5876     -0.03143
      8       5.8987     -0.00000
      9       6.7131     -0.00000
     10       7.0865     -0.00000
     11       7.1900     -0.00000
     12       8.2660     -0.00000
     13       8.8805      0.00000
     14       9.4232      0.00000
     15       9.7704      0.00000
     16       9.9549      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.8646      1.00000
      2      -6.0003      1.00000
      3      -4.6154      1.00000
      4      -2.7271      1.00000
      5      -0.4097      1.00000
      6       1.8856      1.00000
      7       2.5074      1.00000
      8       3.2643      0.66999
      9       4.4672     -0.00000
     10       5.4423     -0.00000
     11       6.1795     -0.00000
     12       7.5269     -0.00000
     13       8.0800     -0.00000
     14       8.3907     -0.00000
     15       8.6843     -0.00000
     16       8.9296      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.8646      1.00000
      2      -6.0003      1.00000
      3      -4.6154      1.00000
      4      -2.7271      1.00000
      5      -0.4097      1.00000
      6       1.8856      1.00000
      7       2.5074      1.00000
      8       3.2643      0.66997
      9       4.4672     -0.00000
     10       5.4423     -0.00000
     11       6.1795     -0.00000
     12       7.5269     -0.00000
     13       8.0800     -0.00000
     14       8.3907     -0.00000
     15       8.6843     -0.00000
     16       8.9296      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.8646      1.00000
      2      -6.0003      1.00000
      3      -4.6154      1.00000
      4      -2.7271      1.00000
      5      -0.4097      1.00000
      6       1.8856      1.00000
      7       2.5074      1.00000
      8       3.2643      0.66999
      9       4.4672     -0.00000
     10       5.4423     -0.00000
     11       6.1795     -0.00000
     12       7.5269     -0.00000
     13       8.0800     -0.00000
     14       8.3907     -0.00000
     15       8.6844     -0.00000
     16       8.9297      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.8646      1.00000
      2      -6.0003      1.00000
      3      -4.6154      1.00000
      4      -2.7271      1.00000
      5      -0.4097      1.00000
      6       1.8856      1.00000
      7       2.5074      1.00000
      8       3.2643      0.66999
      9       4.4672     -0.00000
     10       5.4423     -0.00000
     11       6.1795     -0.00000
     12       7.5269     -0.00000
     13       8.0800     -0.00000
     14       8.3907     -0.00000
     15       8.6844     -0.00000
     16       8.9297      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.8646      1.00000
      2      -6.0003      1.00000
      3      -4.6154      1.00000
      4      -2.7271      1.00000
      5      -0.4097      1.00000
      6       1.8856      1.00000
      7       2.5074      1.00000
      8       3.2643      0.66999
      9       4.4672     -0.00000
     10       5.4423     -0.00000
     11       6.1795     -0.00000
     12       7.5269     -0.00000
     13       8.0800     -0.00000
     14       8.3908     -0.00000
     15       8.6844     -0.00000
     16       8.9297      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.8646      1.00000
      2      -6.0003      1.00000
      3      -4.6154      1.00000
      4      -2.7271      1.00000
      5      -0.4097      1.00000
      6       1.8856      1.00000
      7       2.5074      1.00000
      8       3.2643      0.66997
      9       4.4672     -0.00000
     10       5.4423     -0.00000
     11       6.1795     -0.00000
     12       7.5269     -0.00000
     13       8.0800     -0.00000
     14       8.3907     -0.00000
     15       8.6844     -0.00000
     16       8.9297      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4399      1.00000
      2      -3.5812      1.00000
      3      -2.2129      1.00000
      4      -1.4202      1.00000
      5      -0.7069      1.00000
      6      -0.3123      1.00000
      7       0.9245      1.00000
      8       2.2694      1.00000
      9       2.8777      1.00500
     10       4.7161     -0.00000
     11       5.0496     -0.00000
     12       6.9793     -0.00000
     13       7.4603     -0.00000
     14       7.7844     -0.00000
     15       8.4243     -0.00000
     16       9.3531      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4399      1.00000
      2      -3.5812      1.00000
      3      -2.2129      1.00000
      4      -1.4202      1.00000
      5      -0.7069      1.00000
      6      -0.3123      1.00000
      7       0.9245      1.00000
      8       2.2695      1.00000
      9       2.8778      1.00500
     10       4.7161     -0.00000
     11       5.0496     -0.00000
     12       6.9793     -0.00000
     13       7.4603     -0.00000
     14       7.7844     -0.00000
     15       8.4243     -0.00000
     16       9.3550      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4399      1.00000
      2      -3.5812      1.00000
      3      -2.2129      1.00000
      4      -1.4202      1.00000
      5      -0.7069      1.00000
      6      -0.3123      1.00000
      7       0.9245      1.00000
      8       2.2694      1.00000
      9       2.8778      1.00500
     10       4.7161     -0.00000
     11       5.0496     -0.00000
     12       6.9793     -0.00000
     13       7.4603     -0.00000
     14       7.7844     -0.00000
     15       8.4243     -0.00000
     16       9.3528      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4399      1.00000
      2      -3.5812      1.00000
      3      -2.2129      1.00000
      4      -1.4202      1.00000
      5      -0.7069      1.00000
      6      -0.3123      1.00000
      7       0.9245      1.00000
      8       2.2694      1.00000
      9       2.8777      1.00500
     10       4.7161     -0.00000
     11       5.0496     -0.00000
     12       6.9793     -0.00000
     13       7.4603     -0.00000
     14       7.7844     -0.00000
     15       8.4243     -0.00000
     16       9.3529      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4399      1.00000
      2      -3.5812      1.00000
      3      -2.2129      1.00000
      4      -1.4202      1.00000
      5      -0.7069      1.00000
      6      -0.3123      1.00000
      7       0.9245      1.00000
      8       2.2694      1.00000
      9       2.8778      1.00500
     10       4.7161     -0.00000
     11       5.0496     -0.00000
     12       6.9793     -0.00000
     13       7.4603     -0.00000
     14       7.7844     -0.00000
     15       8.4243     -0.00000
     16       9.3651      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4399      1.00000
      2      -3.5812      1.00000
      3      -2.2129      1.00000
      4      -1.4202      1.00000
      5      -0.7069      1.00000
      6      -0.3123      1.00000
      7       0.9245      1.00000
      8       2.2695      1.00000
      9       2.8778      1.00500
     10       4.7161     -0.00000
     11       5.0496     -0.00000
     12       6.9793     -0.00000
     13       7.4603     -0.00000
     14       7.7844     -0.00000
     15       8.4243     -0.00000
     16       9.3527      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.1661      1.00000
      2      -6.3019      1.00000
      3      -4.9179      1.00000
      4      -3.0272      1.00000
      5      -0.6886      1.00000
      6       1.9824      1.00000
      7       4.3243     -0.00000
      8       4.7839     -0.00000
      9       5.3327     -0.00000
     10       5.6255     -0.00000
     11       6.0826     -0.00000
     12       6.6329     -0.00000
     13       7.1557     -0.00000
     14       7.8213     -0.00000
     15       8.3838     -0.00000
     16       8.7050     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.1661      1.00000
      2      -6.3019      1.00000
      3      -4.9179      1.00000
      4      -3.0272      1.00000
      5      -0.6886      1.00000
      6       1.9824      1.00000
      7       4.3243     -0.00000
      8       4.7839     -0.00000
      9       5.3327     -0.00000
     10       5.6255     -0.00000
     11       6.0826     -0.00000
     12       6.6329     -0.00000
     13       7.1557     -0.00000
     14       7.8213     -0.00000
     15       8.3838     -0.00000
     16       8.7398      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.1661      1.00000
      2      -6.3019      1.00000
      3      -4.9179      1.00000
      4      -3.0272      1.00000
      5      -0.6886      1.00000
      6       1.9824      1.00000
      7       4.3243     -0.00000
      8       4.7839     -0.00000
      9       5.3327     -0.00000
     10       5.6255     -0.00000
     11       6.0826     -0.00000
     12       6.6329     -0.00000
     13       7.1557     -0.00000
     14       7.8213     -0.00000
     15       8.3839     -0.00000
     16       8.6989     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0429      1.00000
      2      -4.1823      1.00000
      3      -2.8040      1.00000
      4      -0.9431      1.00000
      5       0.8625      1.00000
      6       1.2340      1.00000
      7       2.0871      1.00000
      8       3.2750      0.62919
      9       3.7874     -0.00171
     10       4.3063     -0.00000
     11       4.7491     -0.00000
     12       5.2056     -0.00000
     13       6.2616     -0.00000
     14       7.2016     -0.00000
     15       7.5508     -0.00000
     16       8.0074     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0429      1.00000
      2      -4.1823      1.00000
      3      -2.8040      1.00000
      4      -0.9431      1.00000
      5       0.8625      1.00000
      6       1.2340      1.00000
      7       2.0871      1.00000
      8       3.2750      0.62917
      9       3.7874     -0.00171
     10       4.3063     -0.00000
     11       4.7491     -0.00000
     12       5.2056     -0.00000
     13       6.2616     -0.00000
     14       7.2016     -0.00000
     15       7.5508     -0.00000
     16       8.0074     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0429      1.00000
      2      -4.1823      1.00000
      3      -2.8040      1.00000
      4      -0.9431      1.00000
      5       0.8625      1.00000
      6       1.2340      1.00000
      7       2.0871      1.00000
      8       3.2750      0.62919
      9       3.7874     -0.00171
     10       4.3063     -0.00000
     11       4.7491     -0.00000
     12       5.2056     -0.00000
     13       6.2616     -0.00000
     14       7.2016     -0.00000
     15       7.5508     -0.00000
     16       8.0074     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0429      1.00000
      2      -4.1823      1.00000
      3      -2.8040      1.00000
      4      -0.9431      1.00000
      5       0.8625      1.00000
      6       1.2340      1.00000
      7       2.0871      1.00000
      8       3.2750      0.62919
      9       3.7874     -0.00171
     10       4.3063     -0.00000
     11       4.7491     -0.00000
     12       5.2056     -0.00000
     13       6.2616     -0.00000
     14       7.2016     -0.00000
     15       7.5508     -0.00000
     16       8.0074     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0429      1.00000
      2      -4.1823      1.00000
      3      -2.8040      1.00000
      4      -0.9431      1.00000
      5       0.8625      1.00000
      6       1.2340      1.00000
      7       2.0871      1.00000
      8       3.2750      0.62918
      9       3.7874     -0.00171
     10       4.3063     -0.00000
     11       4.7491     -0.00000
     12       5.2056     -0.00000
     13       6.2616     -0.00000
     14       7.2016     -0.00000
     15       7.5508     -0.00000
     16       8.0074     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0429      1.00000
      2      -4.1823      1.00000
      3      -2.8040      1.00000
      4      -0.9431      1.00000
      5       0.8625      1.00000
      6       1.2340      1.00000
      7       2.0871      1.00000
      8       3.2750      0.62918
      9       3.7874     -0.00171
     10       4.3063     -0.00000
     11       4.7491     -0.00000
     12       5.2056     -0.00000
     13       6.2616     -0.00000
     14       7.2016     -0.00000
     15       7.5508     -0.00000
     16       8.0074     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3298      1.00000
      2      -2.2896      1.00000
      3      -1.4737      1.00000
      4      -1.4691      1.00000
      5      -0.3591      1.00000
      6       0.0431      1.00000
      7       1.5739      1.00000
      8       2.2479      1.00000
      9       3.4657      0.01037
     10       3.6921     -0.00995
     11       4.3915     -0.00000
     12       5.1242     -0.00000
     13       6.1033     -0.00000
     14       6.6867     -0.00000
     15       6.9289     -0.00000
     16       7.7044     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3298      1.00000
      2      -2.2896      1.00000
      3      -1.4737      1.00000
      4      -1.4691      1.00000
      5      -0.3591      1.00000
      6       0.0431      1.00000
      7       1.5739      1.00000
      8       2.2479      1.00000
      9       3.4657      0.01037
     10       3.6921     -0.00995
     11       4.3915     -0.00000
     12       5.1242     -0.00000
     13       6.1033     -0.00000
     14       6.6867     -0.00000
     15       6.9289     -0.00000
     16       7.7044     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3298      1.00000
      2      -2.2896      1.00000
      3      -1.4737      1.00000
      4      -1.4691      1.00000
      5      -0.3591      1.00000
      6       0.0431      1.00000
      7       1.5739      1.00000
      8       2.2479      1.00000
      9       3.4657      0.01037
     10       3.6921     -0.00995
     11       4.3915     -0.00000
     12       5.1242     -0.00000
     13       6.1033     -0.00000
     14       6.6867     -0.00000
     15       6.9289     -0.00000
     16       7.7044     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6057      1.00000
      2      -1.7634      1.00000
      3      -0.4380      1.00000
      4       0.3721      1.00000
      5       0.4258      1.00000
      6       0.9850      1.00000
      7       1.1546      1.00000
      8       1.4537      1.00000
      9       2.5876      1.00000
     10       2.5937      1.00000
     11       4.3912     -0.00000
     12       4.4909     -0.00000
     13       5.1010     -0.00000
     14       6.4617     -0.00000
     15       6.9217     -0.00000
     16       6.9617     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6057      1.00000
      2      -1.7634      1.00000
      3      -0.4380      1.00000
      4       0.3721      1.00000
      5       0.4258      1.00000
      6       0.9850      1.00000
      7       1.1546      1.00000
      8       1.4537      1.00000
      9       2.5876      1.00000
     10       2.5937      1.00000
     11       4.3912     -0.00000
     12       4.4909     -0.00000
     13       5.1010     -0.00000
     14       6.4617     -0.00000
     15       6.9217     -0.00000
     16       6.9617     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6057      1.00000
      2      -1.7634      1.00000
      3      -0.4380      1.00000
      4       0.3721      1.00000
      5       0.4258      1.00000
      6       0.9850      1.00000
      7       1.1546      1.00000
      8       1.4537      1.00000
      9       2.5876      1.00000
     10       2.5937      1.00000
     11       4.3912     -0.00000
     12       4.4909     -0.00000
     13       5.1010     -0.00000
     14       6.4617     -0.00000
     15       6.9217     -0.00000
     16       6.9617     -0.00000
 Fermi energy:         3.3061567163

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7817      1.00000
      2      -9.9191      1.00000
      3      -8.5472      1.00000
      4      -6.6762      1.00000
      5      -4.3658      1.00000
      6      -1.5506      1.00000
      7       1.5598      1.00000
      8       4.5795     -0.00000
      9       5.3570     -0.00000
     10       7.9001     -0.00000
     11       7.9475     -0.00000
     12      11.8760      0.00000
     13      12.1518      0.00000
     14      16.1694      0.00000
     15      16.1866      0.00000
     16      16.3737      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4812      1.00000
      2      -9.6183      1.00000
      3      -8.2451      1.00000
      4      -6.3715      1.00000
      5      -4.0545      1.00000
      6      -1.2465      1.00000
      7       1.8691      1.00000
      8       4.8435     -0.00000
      9       5.6085     -0.00000
     10       8.1420     -0.00000
     11       8.1856     -0.00000
     12      12.0338      0.00000
     13      12.2752      0.00000
     14      12.5473      0.00000
     15      13.2876      0.00000
     16      14.1927      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4812      1.00000
      2      -9.6183      1.00000
      3      -8.2451      1.00000
      4      -6.3715      1.00000
      5      -4.0545      1.00000
      6      -1.2465      1.00000
      7       1.8691      1.00000
      8       4.8435     -0.00000
      9       5.6085     -0.00000
     10       8.1420     -0.00000
     11       8.1856     -0.00000
     12      12.0338      0.00000
     13      12.2752      0.00000
     14      12.5475      0.00000
     15      13.2877      0.00000
     16      14.1214      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4812      1.00000
      2      -9.6183      1.00000
      3      -8.2451      1.00000
      4      -6.3715      1.00000
      5      -4.0545      1.00000
      6      -1.2465      1.00000
      7       1.8691      1.00000
      8       4.8435     -0.00000
      9       5.6085     -0.00000
     10       8.1420     -0.00000
     11       8.1856     -0.00000
     12      12.0338      0.00000
     13      12.2752      0.00000
     14      12.5474      0.00000
     15      13.2876      0.00000
     16      14.1686      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5790      1.00000
      2      -8.7156      1.00000
      3      -7.3385      1.00000
      4      -5.4577      1.00000
      5      -3.1238      1.00000
      6      -0.3380      1.00000
      7       2.7638      1.00043
      8       5.5887     -0.00000
      9       6.3479     -0.00000
     10       8.0845     -0.00000
     11       8.7777      0.00000
     12       8.8866      0.00000
     13       9.3421      0.00000
     14      10.1056      0.00000
     15      11.6269      0.00000
     16      12.5152      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.5790      1.00000
      2      -8.7156      1.00000
      3      -7.3385      1.00000
      4      -5.4577      1.00000
      5      -3.1238      1.00000
      6      -0.3380      1.00000
      7       2.7638      1.00043
      8       5.5887     -0.00000
      9       6.3479     -0.00000
     10       8.0845     -0.00000
     11       8.7777      0.00000
     12       8.8866      0.00000
     13       9.3421      0.00000
     14      10.1056      0.00000
     15      11.6268      0.00000
     16      12.6980      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.5790      1.00000
      2      -8.7156      1.00000
      3      -7.3385      1.00000
      4      -5.4577      1.00000
      5      -3.1238      1.00000
      6      -0.3380      1.00000
      7       2.7638      1.00043
      8       5.5887     -0.00000
      9       6.3479     -0.00000
     10       8.0845     -0.00000
     11       8.7777      0.00000
     12       8.8866      0.00000
     13       9.3421      0.00000
     14      10.1056      0.00000
     15      11.6268      0.00000
     16      12.4978      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0732      1.00000
      2      -7.2088      1.00000
      3      -5.8261      1.00000
      4      -3.9372      1.00000
      5      -1.5921      1.00000
      6       1.1297      1.00000
      7       3.6223     -0.02385
      8       4.4458     -0.00000
      9       5.0309     -0.00000
     10       6.1174     -0.00000
     11       7.0541     -0.00000
     12       7.6371     -0.00000
     13       7.8722     -0.00000
     14       9.7143      0.00000
     15      10.1217      0.00000
     16      10.3360      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.0732      1.00000
      2      -7.2088      1.00000
      3      -5.8261      1.00000
      4      -3.9372      1.00000
      5      -1.5921      1.00000
      6       1.1297      1.00000
      7       3.6223     -0.02385
      8       4.4458     -0.00000
      9       5.0309     -0.00000
     10       6.1174     -0.00000
     11       7.0541     -0.00000
     12       7.6371     -0.00000
     13       7.8722     -0.00000
     14       9.7143      0.00000
     15      10.1217      0.00000
     16      10.3360      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.0732      1.00000
      2      -7.2088      1.00000
      3      -5.8261      1.00000
      4      -3.9372      1.00000
      5      -1.5921      1.00000
      6       1.1297      1.00000
      7       3.6223     -0.02385
      8       4.4458     -0.00000
      9       5.0309     -0.00000
     10       6.1174     -0.00000
     11       7.0541     -0.00000
     12       7.6371     -0.00000
     13       7.8722     -0.00000
     14       9.7143      0.00000
     15      10.1217      0.00000
     16      10.3360      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9579      1.00000
      2      -5.0939      1.00000
      3      -3.7096      1.00000
      4      -1.8381      1.00000
      5      -0.0315      1.00000
      6       0.3628      1.00000
      7       1.2293      1.00000
      8       2.4952      1.00000
      9       3.4006      0.14274
     10       4.2603     -0.00000
     11       6.1868     -0.00000
     12       6.5221     -0.00000
     13       8.5739     -0.00000
     14       9.0172      0.00000
     15       9.3687      0.00000
     16      10.6155      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.9579      1.00000
      2      -5.0939      1.00000
      3      -3.7096      1.00000
      4      -1.8381      1.00000
      5      -0.0315      1.00000
      6       0.3628      1.00000
      7       1.2293      1.00000
      8       2.4952      1.00000
      9       3.4006      0.14275
     10       4.2603     -0.00000
     11       6.1868     -0.00000
     12       6.5221     -0.00000
     13       8.5739     -0.00000
     14       9.0173      0.00000
     15       9.3687      0.00000
     16      10.6385      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.9579      1.00000
      2      -5.0939      1.00000
      3      -3.7096      1.00000
      4      -1.8381      1.00000
      5      -0.0315      1.00000
      6       0.3628      1.00000
      7       1.2293      1.00000
      8       2.4952      1.00000
      9       3.4006      0.14276
     10       4.2603     -0.00000
     11       6.1868     -0.00000
     12       6.5221     -0.00000
     13       8.5739     -0.00000
     14       9.0172      0.00000
     15       9.3687      0.00000
     16      10.6126      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2492      1.00000
      2      -3.2123      1.00000
      3      -2.3969      1.00000
      4      -2.3671      1.00000
      5      -1.2442      1.00000
      6      -0.8414      1.00000
      7       0.7123      1.00000
      8       1.4085      1.00000
      9       3.3497      0.31652
     10       3.4534      0.02631
     11       5.7154     -0.00000
     12       6.0307     -0.00000
     13       8.3199     -0.00000
     14       8.8258      0.00000
     15      10.3775      0.00000
     16      10.5690      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2492      1.00000
      2      -3.2123      1.00000
      3      -2.3969      1.00000
      4      -2.3671      1.00000
      5      -1.2442      1.00000
      6      -0.8414      1.00000
      7       0.7123      1.00000
      8       1.4085      1.00000
      9       3.3497      0.31656
     10       3.4534      0.02630
     11       5.7154     -0.00000
     12       6.0307     -0.00000
     13       8.3199     -0.00000
     14       8.8258      0.00000
     15      10.3754      0.00000
     16      10.5668      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2492      1.00000
      2      -3.2123      1.00000
      3      -2.3969      1.00000
      4      -2.3671      1.00000
      5      -1.2442      1.00000
      6      -0.8414      1.00000
      7       0.7123      1.00000
      8       1.4085      1.00000
      9       3.3497      0.31656
     10       3.4534      0.02630
     11       5.7154     -0.00000
     12       6.0307     -0.00000
     13       8.3199     -0.00000
     14       8.8258      0.00000
     15      10.3755      0.00000
     16      10.5668      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.8798      1.00000
      2      -9.0165      1.00000
      3      -7.6408      1.00000
      4      -5.7623      1.00000
      5      -3.4334      1.00000
      6      -0.6399      1.00000
      7       2.4728      1.00000
      8       5.3565     -0.00000
      9       6.1069     -0.00000
     10       8.5966     -0.00000
     11       8.6036     -0.00000
     12      10.5800      0.00000
     13      10.6236      0.00000
     14      11.0827      0.00000
     15      11.2276      0.00000
     16      12.0867      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.8798      1.00000
      2      -9.0165      1.00000
      3      -7.6408      1.00000
      4      -5.7623      1.00000
      5      -3.4334      1.00000
      6      -0.6399      1.00000
      7       2.4728      1.00000
      8       5.3565     -0.00000
      9       6.1069     -0.00000
     10       8.5966     -0.00000
     11       8.6036     -0.00000
     12      10.5800      0.00000
     13      10.6237      0.00000
     14      11.0827      0.00000
     15      11.2276      0.00000
     16      12.0845      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.8798      1.00000
      2      -9.0165      1.00000
      3      -7.6408      1.00000
      4      -5.7623      1.00000
      5      -3.4334      1.00000
      6      -0.6399      1.00000
      7       2.4728      1.00000
      8       5.3565     -0.00000
      9       6.1069     -0.00000
     10       8.5966     -0.00000
     11       8.6036     -0.00000
     12      10.5800      0.00000
     13      10.6236      0.00000
     14      11.0827      0.00000
     15      11.2276      0.00000
     16      12.0964      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.6757      1.00000
      2      -7.8117      1.00000
      3      -6.4312      1.00000
      4      -4.5446      1.00000
      5      -2.2000      1.00000
      6       0.5582      1.00000
      7       3.5876     -0.03143
      8       5.8987     -0.00000
      9       6.7131     -0.00000
     10       7.0865     -0.00000
     11       7.1900     -0.00000
     12       8.2660     -0.00000
     13       8.8806      0.00000
     14       9.4230      0.00000
     15       9.7708      0.00000
     16       9.9636      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6757      1.00000
      2      -7.8117      1.00000
      3      -6.4312      1.00000
      4      -4.5446      1.00000
      5      -2.2000      1.00000
      6       0.5582      1.00000
      7       3.5876     -0.03143
      8       5.8987     -0.00000
      9       6.7131     -0.00000
     10       7.0865     -0.00000
     11       7.1900     -0.00000
     12       8.2660     -0.00000
     13       8.8806      0.00000
     14       9.4232      0.00000
     15       9.7733      0.00000
     16       9.9644      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.6757      1.00000
      2      -7.8117      1.00000
      3      -6.4312      1.00000
      4      -4.5446      1.00000
      5      -2.2000      1.00000
      6       0.5582      1.00000
      7       3.5876     -0.03143
      8       5.8987     -0.00000
      9       6.7131     -0.00000
     10       7.0865     -0.00000
     11       7.1900     -0.00000
     12       8.2660     -0.00000
     13       8.8805      0.00000
     14       9.4272      0.00000
     15       9.7726      0.00000
     16       9.9632      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.6757      1.00000
      2      -7.8117      1.00000
      3      -6.4312      1.00000
      4      -4.5446      1.00000
      5      -2.2000      1.00000
      6       0.5582      1.00000
      7       3.5876     -0.03143
      8       5.8987     -0.00000
      9       6.7131     -0.00000
     10       7.0865     -0.00000
     11       7.1900     -0.00000
     12       8.2660     -0.00000
     13       8.8806      0.00000
     14       9.4239      0.00000
     15       9.7723      0.00000
     16       9.9657      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6757      1.00000
      2      -7.8117      1.00000
      3      -6.4312      1.00000
      4      -4.5446      1.00000
      5      -2.2000      1.00000
      6       0.5582      1.00000
      7       3.5876     -0.03143
      8       5.8987     -0.00000
      9       6.7131     -0.00000
     10       7.0865     -0.00000
     11       7.1900     -0.00000
     12       8.2660     -0.00000
     13       8.8806      0.00000
     14       9.4230      0.00000
     15       9.7687      0.00000
     16       9.9631      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.6757      1.00000
      2      -7.8117      1.00000
      3      -6.4312      1.00000
      4      -4.5446      1.00000
      5      -2.2000      1.00000
      6       0.5582      1.00000
      7       3.5876     -0.03143
      8       5.8987     -0.00000
      9       6.7131     -0.00000
     10       7.0865     -0.00000
     11       7.1900     -0.00000
     12       8.2660     -0.00000
     13       8.8805      0.00000
     14       9.4235      0.00000
     15       9.7786      0.00000
     16       9.9658      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.8646      1.00000
      2      -6.0003      1.00000
      3      -4.6154      1.00000
      4      -2.7271      1.00000
      5      -0.4097      1.00000
      6       1.8856      1.00000
      7       2.5074      1.00000
      8       3.2642      0.67004
      9       4.4672     -0.00000
     10       5.4423     -0.00000
     11       6.1795     -0.00000
     12       7.5269     -0.00000
     13       8.0800     -0.00000
     14       8.3907     -0.00000
     15       8.6844     -0.00000
     16       8.9296      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.8646      1.00000
      2      -6.0003      1.00000
      3      -4.6154      1.00000
      4      -2.7271      1.00000
      5      -0.4097      1.00000
      6       1.8856      1.00000
      7       2.5074      1.00000
      8       3.2642      0.67006
      9       4.4672     -0.00000
     10       5.4423     -0.00000
     11       6.1795     -0.00000
     12       7.5269     -0.00000
     13       8.0800     -0.00000
     14       8.3907     -0.00000
     15       8.6843     -0.00000
     16       8.9296      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.8646      1.00000
      2      -6.0003      1.00000
      3      -4.6154      1.00000
      4      -2.7271      1.00000
      5      -0.4097      1.00000
      6       1.8856      1.00000
      7       2.5074      1.00000
      8       3.2642      0.67007
      9       4.4672     -0.00000
     10       5.4423     -0.00000
     11       6.1795     -0.00000
     12       7.5269     -0.00000
     13       8.0800     -0.00000
     14       8.3907     -0.00000
     15       8.6844     -0.00000
     16       8.9296      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.8646      1.00000
      2      -6.0003      1.00000
      3      -4.6154      1.00000
      4      -2.7271      1.00000
      5      -0.4097      1.00000
      6       1.8856      1.00000
      7       2.5074      1.00000
      8       3.2642      0.67004
      9       4.4672     -0.00000
     10       5.4423     -0.00000
     11       6.1795     -0.00000
     12       7.5269     -0.00000
     13       8.0800     -0.00000
     14       8.3907     -0.00000
     15       8.6844     -0.00000
     16       8.9296      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.8646      1.00000
      2      -6.0003      1.00000
      3      -4.6154      1.00000
      4      -2.7271      1.00000
      5      -0.4097      1.00000
      6       1.8856      1.00000
      7       2.5074      1.00000
      8       3.2642      0.67007
      9       4.4672     -0.00000
     10       5.4423     -0.00000
     11       6.1795     -0.00000
     12       7.5269     -0.00000
     13       8.0800     -0.00000
     14       8.3907     -0.00000
     15       8.6844     -0.00000
     16       8.9296      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.8646      1.00000
      2      -6.0003      1.00000
      3      -4.6154      1.00000
      4      -2.7271      1.00000
      5      -0.4097      1.00000
      6       1.8856      1.00000
      7       2.5074      1.00000
      8       3.2642      0.67006
      9       4.4672     -0.00000
     10       5.4423     -0.00000
     11       6.1795     -0.00000
     12       7.5269     -0.00000
     13       8.0800     -0.00000
     14       8.3907     -0.00000
     15       8.6844     -0.00000
     16       8.9297      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4399      1.00000
      2      -3.5812      1.00000
      3      -2.2129      1.00000
      4      -1.4202      1.00000
      5      -0.7069      1.00000
      6      -0.3123      1.00000
      7       0.9245      1.00000
      8       2.2694      1.00000
      9       2.8777      1.00500
     10       4.7161     -0.00000
     11       5.0495     -0.00000
     12       6.9793     -0.00000
     13       7.4603     -0.00000
     14       7.7844     -0.00000
     15       8.4243     -0.00000
     16       9.3532      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4399      1.00000
      2      -3.5812      1.00000
      3      -2.2129      1.00000
      4      -1.4202      1.00000
      5      -0.7069      1.00000
      6      -0.3123      1.00000
      7       0.9245      1.00000
      8       2.2694      1.00000
      9       2.8777      1.00500
     10       4.7161     -0.00000
     11       5.0495     -0.00000
     12       6.9793     -0.00000
     13       7.4603     -0.00000
     14       7.7844     -0.00000
     15       8.4243     -0.00000
     16       9.3552      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4399      1.00000
      2      -3.5812      1.00000
      3      -2.2129      1.00000
      4      -1.4202      1.00000
      5      -0.7069      1.00000
      6      -0.3123      1.00000
      7       0.9245      1.00000
      8       2.2694      1.00000
      9       2.8777      1.00500
     10       4.7161     -0.00000
     11       5.0495     -0.00000
     12       6.9793     -0.00000
     13       7.4603     -0.00000
     14       7.7844     -0.00000
     15       8.4243     -0.00000
     16       9.3554      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4399      1.00000
      2      -3.5812      1.00000
      3      -2.2129      1.00000
      4      -1.4202      1.00000
      5      -0.7069      1.00000
      6      -0.3123      1.00000
      7       0.9245      1.00000
      8       2.2694      1.00000
      9       2.8777      1.00500
     10       4.7161     -0.00000
     11       5.0495     -0.00000
     12       6.9793     -0.00000
     13       7.4603     -0.00000
     14       7.7844     -0.00000
     15       8.4243     -0.00000
     16       9.3527      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4399      1.00000
      2      -3.5812      1.00000
      3      -2.2129      1.00000
      4      -1.4202      1.00000
      5      -0.7069      1.00000
      6      -0.3123      1.00000
      7       0.9245      1.00000
      8       2.2694      1.00000
      9       2.8777      1.00500
     10       4.7161     -0.00000
     11       5.0495     -0.00000
     12       6.9793     -0.00000
     13       7.4603     -0.00000
     14       7.7844     -0.00000
     15       8.4243     -0.00000
     16       9.3527      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4399      1.00000
      2      -3.5812      1.00000
      3      -2.2129      1.00000
      4      -1.4202      1.00000
      5      -0.7069      1.00000
      6      -0.3123      1.00000
      7       0.9245      1.00000
      8       2.2694      1.00000
      9       2.8777      1.00500
     10       4.7161     -0.00000
     11       5.0495     -0.00000
     12       6.9793     -0.00000
     13       7.4603     -0.00000
     14       7.7844     -0.00000
     15       8.4243     -0.00000
     16       9.3536      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.1661      1.00000
      2      -6.3020      1.00000
      3      -4.9179      1.00000
      4      -3.0272      1.00000
      5      -0.6887      1.00000
      6       1.9824      1.00000
      7       4.3243     -0.00000
      8       4.7839     -0.00000
      9       5.3327     -0.00000
     10       5.6255     -0.00000
     11       6.0826     -0.00000
     12       6.6329     -0.00000
     13       7.1557     -0.00000
     14       7.8213     -0.00000
     15       8.3839     -0.00000
     16       8.7364      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.1661      1.00000
      2      -6.3020      1.00000
      3      -4.9179      1.00000
      4      -3.0272      1.00000
      5      -0.6887      1.00000
      6       1.9824      1.00000
      7       4.3243     -0.00000
      8       4.7839     -0.00000
      9       5.3327     -0.00000
     10       5.6255     -0.00000
     11       6.0826     -0.00000
     12       6.6329     -0.00000
     13       7.1557     -0.00000
     14       7.8213     -0.00000
     15       8.3837     -0.00000
     16       8.7028     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.1661      1.00000
      2      -6.3020      1.00000
      3      -4.9179      1.00000
      4      -3.0272      1.00000
      5      -0.6887      1.00000
      6       1.9824      1.00000
      7       4.3243     -0.00000
      8       4.7839     -0.00000
      9       5.3327     -0.00000
     10       5.6255     -0.00000
     11       6.0826     -0.00000
     12       6.6329     -0.00000
     13       7.1557     -0.00000
     14       7.8213     -0.00000
     15       8.3838     -0.00000
     16       8.7804      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0429      1.00000
      2      -4.1823      1.00000
      3      -2.8040      1.00000
      4      -0.9431      1.00000
      5       0.8625      1.00000
      6       1.2340      1.00000
      7       2.0871      1.00000
      8       3.2750      0.62923
      9       3.7874     -0.00171
     10       4.3063     -0.00000
     11       4.7491     -0.00000
     12       5.2056     -0.00000
     13       6.2616     -0.00000
     14       7.2016     -0.00000
     15       7.5508     -0.00000
     16       8.0074     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0429      1.00000
      2      -4.1823      1.00000
      3      -2.8040      1.00000
      4      -0.9431      1.00000
      5       0.8625      1.00000
      6       1.2340      1.00000
      7       2.0871      1.00000
      8       3.2750      0.62925
      9       3.7874     -0.00171
     10       4.3063     -0.00000
     11       4.7491     -0.00000
     12       5.2056     -0.00000
     13       6.2616     -0.00000
     14       7.2016     -0.00000
     15       7.5508     -0.00000
     16       8.0074     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0429      1.00000
      2      -4.1823      1.00000
      3      -2.8040      1.00000
      4      -0.9431      1.00000
      5       0.8625      1.00000
      6       1.2340      1.00000
      7       2.0871      1.00000
      8       3.2750      0.62924
      9       3.7874     -0.00171
     10       4.3063     -0.00000
     11       4.7491     -0.00000
     12       5.2056     -0.00000
     13       6.2616     -0.00000
     14       7.2016     -0.00000
     15       7.5508     -0.00000
     16       8.0074     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0429      1.00000
      2      -4.1823      1.00000
      3      -2.8040      1.00000
      4      -0.9431      1.00000
      5       0.8625      1.00000
      6       1.2340      1.00000
      7       2.0871      1.00000
      8       3.2750      0.62923
      9       3.7874     -0.00171
     10       4.3063     -0.00000
     11       4.7491     -0.00000
     12       5.2056     -0.00000
     13       6.2616     -0.00000
     14       7.2016     -0.00000
     15       7.5508     -0.00000
     16       8.0074     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0429      1.00000
      2      -4.1823      1.00000
      3      -2.8040      1.00000
      4      -0.9431      1.00000
      5       0.8625      1.00000
      6       1.2340      1.00000
      7       2.0871      1.00000
      8       3.2750      0.62924
      9       3.7874     -0.00171
     10       4.3063     -0.00000
     11       4.7491     -0.00000
     12       5.2056     -0.00000
     13       6.2616     -0.00000
     14       7.2016     -0.00000
     15       7.5508     -0.00000
     16       8.0074     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0429      1.00000
      2      -4.1823      1.00000
      3      -2.8040      1.00000
      4      -0.9431      1.00000
      5       0.8625      1.00000
      6       1.2340      1.00000
      7       2.0871      1.00000
      8       3.2750      0.62925
      9       3.7874     -0.00171
     10       4.3063     -0.00000
     11       4.7491     -0.00000
     12       5.2056     -0.00000
     13       6.2616     -0.00000
     14       7.2016     -0.00000
     15       7.5508     -0.00000
     16       8.0074     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3298      1.00000
      2      -2.2896      1.00000
      3      -1.4737      1.00000
      4      -1.4691      1.00000
      5      -0.3591      1.00000
      6       0.0431      1.00000
      7       1.5739      1.00000
      8       2.2479      1.00000
      9       3.4657      0.01038
     10       3.6921     -0.00995
     11       4.3915     -0.00000
     12       5.1242     -0.00000
     13       6.1033     -0.00000
     14       6.6867     -0.00000
     15       6.9289     -0.00000
     16       7.7044     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3298      1.00000
      2      -2.2896      1.00000
      3      -1.4738      1.00000
      4      -1.4691      1.00000
      5      -0.3591      1.00000
      6       0.0431      1.00000
      7       1.5739      1.00000
      8       2.2479      1.00000
      9       3.4657      0.01038
     10       3.6921     -0.00995
     11       4.3915     -0.00000
     12       5.1242     -0.00000
     13       6.1033     -0.00000
     14       6.6867     -0.00000
     15       6.9289     -0.00000
     16       7.7044     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3298      1.00000
      2      -2.2896      1.00000
      3      -1.4738      1.00000
      4      -1.4691      1.00000
      5      -0.3591      1.00000
      6       0.0431      1.00000
      7       1.5739      1.00000
      8       2.2479      1.00000
      9       3.4657      0.01038
     10       3.6921     -0.00995
     11       4.3915     -0.00000
     12       5.1242     -0.00000
     13       6.1033     -0.00000
     14       6.6867     -0.00000
     15       6.9289     -0.00000
     16       7.7044     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6057      1.00000
      2      -1.7634      1.00000
      3      -0.4380      1.00000
      4       0.3720      1.00000
      5       0.4257      1.00000
      6       0.9850      1.00000
      7       1.1546      1.00000
      8       1.4537      1.00000
      9       2.5876      1.00000
     10       2.5937      1.00000
     11       4.3912     -0.00000
     12       4.4909     -0.00000
     13       5.1010     -0.00000
     14       6.4617     -0.00000
     15       6.9217     -0.00000
     16       6.9617     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6057      1.00000
      2      -1.7634      1.00000
      3      -0.4380      1.00000
      4       0.3720      1.00000
      5       0.4257      1.00000
      6       0.9850      1.00000
      7       1.1546      1.00000
      8       1.4537      1.00000
      9       2.5876      1.00000
     10       2.5937      1.00000
     11       4.3912     -0.00000
     12       4.4909     -0.00000
     13       5.1010     -0.00000
     14       6.4617     -0.00000
     15       6.9217     -0.00000
     16       6.9617     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6057      1.00000
      2      -1.7634      1.00000
      3      -0.4380      1.00000
      4       0.3720      1.00000
      5       0.4257      1.00000
      6       0.9850      1.00000
      7       1.1546      1.00000
      8       1.4537      1.00000
      9       2.5876      1.00000
     10       2.5937      1.00000
     11       4.3912     -0.00000
     12       4.4909     -0.00000
     13       5.1010     -0.00000
     14       6.4617     -0.00000
     15       6.9217     -0.00000
     16       6.9617     -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
  8.061  13.760  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.760  23.482  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.061  13.760   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.760  23.482   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.920 -62.968   0.000  -0.128  -0.000  -0.000  -0.014   0.000
-62.968  33.625  -0.000   0.060   0.000   0.000   0.009  -0.000
  0.000  -0.000   2.100   0.000  -0.000  -0.326  -0.000   0.000
 -0.128   0.060   0.000   1.592   0.000   0.000  -0.245  -0.000
 -0.000   0.000  -0.000   0.000   2.100   0.000  -0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.014   0.009  -0.000  -0.245  -0.000  -0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    200.7198: real time    202.1371
    FORNL :  cpu time      0.4514: real time      0.4564
    FORCOR:  cpu time      1.9541: real time      1.9653
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.172E-05 0.856E-07 0.179E+03   0.439E-13 0.260E-13 -.178E+03   0.131E-05 -.163E-06 -.110E+01
   0.479E-05 -.990E-05 0.888E+02   -.732E-14 0.198E-14 -.890E+02   -.514E-05 0.980E-05 0.303E+00
   0.115E-05 -.202E-05 0.103E+00   -.122E-12 -.752E-13 -.953E-01   -.206E-05 0.426E-05 -.202E-01
   -.520E-05 -.213E-04 -.888E+02   0.120E-12 0.785E-13 0.890E+02   0.243E-05 0.234E-04 -.293E+00
   -.788E-05 -.426E-05 -.179E+03   -.447E-13 -.282E-13 0.178E+03   0.934E-05 0.566E-05 0.111E+01
 -----------------------------------------------------------------------------------------------
   -.959E-05 -.398E-04 0.169E-02   -.971E-14 0.313E-14 0.284E-13   0.589E-05 0.430E-04 -.769E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.037036
      0.00000      0.00000      2.35979         0.000001     -0.000001      0.079847
      1.42873      0.82488      4.73390        -0.000000      0.000001     -0.010653
      2.85746      1.64976      7.10423        -0.000002      0.000001     -0.072940
      0.00000      0.00000      9.46291         0.000001     -0.000000      0.040783
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000005     -0.006515


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.90030961 eV

  energy  without entropy=      -13.89096010  energy(sigma->0) =      -13.89719310
 
 d Force = 0.2168274E-02[-0.249E-02, 0.682E-02]  d Energy = 0.2102754E-02 0.655E-04
 d Force = 0.2159427E+02[ 0.214E+02, 0.218E+02]  d Ewald  = 0.2159432E+02-0.487E-04


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


    POTLOK:  cpu time      1.9549: real time      1.9660


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.650E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.6432
 eigenvalue spectrum of G is 12.6432


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


    WAVPRE:  cpu time      1.2176: real time      1.2909
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0673: real time      0.0677
    POTLOK:  cpu time      1.9559: real time      1.9671
    EDDIAG:  cpu time    277.7778: real time    280.0590
    CHARGE:  cpu time      0.2013: real time      0.2052
 writing wavefunctions
     LOOP+:  cpu time   6686.5110: real time   6741.3010


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


    POTLOK:  cpu time      0.7248: real time      0.7303
    SETDIJ:  cpu time      1.2422: real time      1.2475
    TRIAL :  cpu time    278.9300: real time    281.2262
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2007: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    281.1084: real time    283.4180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1790935E+00  (-0.6698237E-01)
 number of electron      15.0000000 magnetization      -0.0000191
 augmentation part       -0.0064530 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -689.21977779
  -exchange      EXHF   =        33.18959302
  -V(xc)+E(xc)   XCENC  =       -83.56952385
  PAW double counting   =     98228.86667915   -98127.91010841
  entropy T*S    EENTRO =        -0.01039186
  eigenvalues    EBANDS =       -37.85276254
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.72120761 eV

  energy without entropy =      -13.71081575  energy(sigma->0) =      -13.71774365
  exchange ACFDT corr.  =        -0.01014707  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7283
    SETDIJ:  cpu time      1.2493: real time      1.2545
    TRIAL :  cpu time    278.7712: real time    281.0696
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2011: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    280.9474: real time    283.2588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5624173E-01  (-0.6194225E-01)
 number of electron      15.0000000 magnetization      -0.0000195
 augmentation part       -0.0060597 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.06973765
  -exchange      EXHF   =        33.20506501
  -V(xc)+E(xc)   XCENC  =       -83.56449456
  PAW double counting   =     98053.66763660   -97952.71122648
  entropy T*S    EENTRO =        -0.01017917
  eigenvalues    EBANDS =       -35.07934221
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.77744934 eV

  energy without entropy =      -13.76727017  energy(sigma->0) =      -13.77405628
  exchange ACFDT corr.  =        -0.01014468  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7280
    SETDIJ:  cpu time      1.2323: real time      1.2376
    TRIAL :  cpu time    279.4126: real time    281.7218
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    281.5719: real time    283.8939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5134118E-01  (-0.4219071E-01)
 number of electron      15.0000000 magnetization      -0.0000196
 augmentation part       -0.0056569 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -693.31120978
  -exchange      EXHF   =        33.21774346
  -V(xc)+E(xc)   XCENC  =       -83.56067349
  PAW double counting   =     97968.00753866   -97867.05112393
  entropy T*S    EENTRO =        -0.00985602
  eigenvalues    EBANDS =       -33.90592807
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82879052 eV

  energy without entropy =      -13.81893450  energy(sigma->0) =      -13.82550518
  exchange ACFDT corr.  =        -0.01028697  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7278
    SETDIJ:  cpu time      1.2384: real time      1.2439
    TRIAL :  cpu time    279.6459: real time    281.9327
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    281.8116: real time    284.1112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3346512E-01  (-0.2221892E-01)
 number of electron      15.0000000 magnetization      -0.0000196
 augmentation part       -0.0052549 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.71017786
  -exchange      EXHF   =        33.22284996
  -V(xc)+E(xc)   XCENC  =       -83.55947688
  PAW double counting   =     98065.42993042   -97964.47345503
  entropy T*S    EENTRO =        -0.00970146
  eigenvalues    EBANDS =       -34.54711204
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86225564 eV

  energy without entropy =      -13.85255418  energy(sigma->0) =      -13.85902182
  exchange ACFDT corr.  =        -0.00977724  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7276
    SETDIJ:  cpu time      1.2327: real time      1.2382
    TRIAL :  cpu time    278.5813: real time    280.8888
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2011: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    280.7414: real time    283.0617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1723098E-01  (-0.1167095E-01)
 number of electron      15.0000000 magnetization      -0.0000197
 augmentation part       -0.0048584 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.22094967
  -exchange      EXHF   =        33.22406406
  -V(xc)+E(xc)   XCENC  =       -83.55939603
  PAW double counting   =     98318.96553535   -98218.00900817
  entropy T*S    EENTRO =        -0.00974051
  eigenvalues    EBANDS =       -35.05507251
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87948661 eV

  energy without entropy =      -13.86974610  energy(sigma->0) =      -13.87623978
  exchange ACFDT corr.  =        -0.00996761  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7279
    SETDIJ:  cpu time      1.2309: real time      1.2365
    TRIAL :  cpu time    280.3244: real time    282.6217
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2017: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    282.4826: real time    284.7928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8983896E-02  (-0.5911541E-02)
 number of electron      15.0000000 magnetization      -0.0000200
 augmentation part       -0.0044907 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.43936380
  -exchange      EXHF   =        33.22388964
  -V(xc)+E(xc)   XCENC  =       -83.55955657
  PAW double counting   =     98689.13799282   -98588.18127516
  entropy T*S    EENTRO =        -0.00979072
  eigenvalues    EBANDS =       -34.84545874
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88847051 eV

  energy without entropy =      -13.87867979  energy(sigma->0) =      -13.88520693
  exchange ACFDT corr.  =        -0.00999901  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7279
    SETDIJ:  cpu time      1.2418: real time      1.2470
    TRIAL :  cpu time    279.3117: real time    281.5898
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    281.4815: real time    283.7719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4512138E-02  (-0.3329763E-02)
 number of electron      15.0000000 magnetization      -0.0000203
 augmentation part       -0.0041718 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.64434285
  -exchange      EXHF   =        33.22278712
  -V(xc)+E(xc)   XCENC  =       -83.55994185
  PAW double counting   =     99143.47370273   -99042.51685779
  entropy T*S    EENTRO =        -0.00976019
  eigenvalues    EBANDS =       -34.64358109
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89298265 eV

  energy without entropy =      -13.88322246  energy(sigma->0) =      -13.88972925
  exchange ACFDT corr.  =        -0.00980365  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7279
    SETDIJ:  cpu time      1.2423: real time      1.2476
    TRIAL :  cpu time    279.8742: real time    282.1539
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2020: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    282.0443: real time    284.3367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2696677E-02  (-0.2081363E-02)
 number of electron      15.0000000 magnetization      -0.0000206
 augmentation part       -0.0039001 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.46871100
  -exchange      EXHF   =        33.22147744
  -V(xc)+E(xc)   XCENC  =       -83.56043118
  PAW double counting   =     99638.73675728   -99537.78002266
  entropy T*S    EENTRO =        -0.00970052
  eigenvalues    EBANDS =       -34.82003082
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89567932 eV

  energy without entropy =      -13.88597881  energy(sigma->0) =      -13.89244582
  exchange ACFDT corr.  =        -0.00983395  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7275
    SETDIJ:  cpu time      1.2414: real time      1.2466
    TRIAL :  cpu time    279.6672: real time    281.9436
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    281.8358: real time    284.1247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1673725E-02  (-0.1184305E-02)
 number of electron      15.0000000 magnetization      -0.0000209
 augmentation part       -0.0036650 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.26581506
  -exchange      EXHF   =        33.22093617
  -V(xc)+E(xc)   XCENC  =       -83.56068581
  PAW double counting   =    100127.56289505  -100026.60640940
  entropy T*S    EENTRO =        -0.00966991
  eigenvalues    EBANDS =       -35.02361528
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89735305 eV

  energy without entropy =      -13.88768314  energy(sigma->0) =      -13.89412975
  exchange ACFDT corr.  =        -0.00973422  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2405: real time      1.2457
    TRIAL :  cpu time    278.6157: real time    280.8814
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    280.7841: real time    283.0623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9504012E-03  (-0.6212478E-03)
 number of electron      15.0000000 magnetization      -0.0000210
 augmentation part       -0.0034612 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.31271063
  -exchange      EXHF   =        33.22137851
  -V(xc)+E(xc)   XCENC  =       -83.56058292
  PAW double counting   =    100579.87367079  -100478.91741609
  entropy T*S    EENTRO =        -0.00966223
  eigenvalues    EBANDS =       -34.97801501
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89830345 eV

  energy without entropy =      -13.88864122  energy(sigma->0) =      -13.89508271
  exchange ACFDT corr.  =        -0.00971294  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7281
    SETDIJ:  cpu time      1.2436: real time      1.2489
    TRIAL :  cpu time    278.9661: real time    281.2478
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    281.1372: real time    283.4316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4755364E-03  (-0.2727141E-03)
 number of electron      15.0000000 magnetization      -0.0000211
 augmentation part       -0.0032898 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.46439753
  -exchange      EXHF   =        33.22207412
  -V(xc)+E(xc)   XCENC  =       -83.56037656
  PAW double counting   =    100984.53274332  -100883.57673762
  entropy T*S    EENTRO =        -0.00965045
  eigenvalues    EBANDS =       -34.82746429
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89877899 eV

  energy without entropy =      -13.88912853  energy(sigma->0) =      -13.89556217
  exchange ACFDT corr.  =        -0.00971493  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7276
    SETDIJ:  cpu time      1.2416: real time      1.2467
    TRIAL :  cpu time    279.0291: real time    281.3029
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    281.1977: real time    283.4839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2041618E-03  (-0.1246798E-03)
 number of electron      15.0000000 magnetization      -0.0000211
 augmentation part       -0.0031485 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.50803148
  -exchange      EXHF   =        33.22234525
  -V(xc)+E(xc)   XCENC  =       -83.56032000
  PAW double counting   =    101335.71676589  -101234.76090324
  entropy T*S    EENTRO =        -0.00963200
  eigenvalues    EBANDS =       -34.78423093
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89898315 eV

  energy without entropy =      -13.88935115  energy(sigma->0) =      -13.89577248
  exchange ACFDT corr.  =        -0.00971158  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7281
    SETDIJ:  cpu time      1.2349: real time      1.2399
    TRIAL :  cpu time    279.0973: real time    281.3682
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    281.2603: real time    283.5434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9183760E-04  (-0.5927764E-04)
 number of electron      15.0000000 magnetization      -0.0000212
 augmentation part       -0.0030328 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.45187873
  -exchange      EXHF   =        33.22220917
  -V(xc)+E(xc)   XCENC  =       -83.56041002
  PAW double counting   =    101634.14132280  -101533.18561391
  entropy T*S    EENTRO =        -0.00961867
  eigenvalues    EBANDS =       -34.84011410
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907499 eV

  energy without entropy =      -13.88945632  energy(sigma->0) =      -13.89586876
  exchange ACFDT corr.  =        -0.00969949  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7276
    SETDIJ:  cpu time      1.2383: real time      1.2454
    TRIAL :  cpu time    279.0972: real time    281.3715
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2015: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    281.2624: real time    283.5509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4501750E-04  (-0.3723726E-04)
 number of electron      15.0000000 magnetization      -0.0000213
 augmentation part       -0.0029386 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.41327873
  -exchange      EXHF   =        33.22202284
  -V(xc)+E(xc)   XCENC  =       -83.56051455
  PAW double counting   =    101883.79353849  -101782.83786646
  entropy T*S    EENTRO =        -0.00961229
  eigenvalues    EBANDS =       -34.87844473
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89912000 eV

  energy without entropy =      -13.88950772  energy(sigma->0) =      -13.89591591
  exchange ACFDT corr.  =        -0.00969090  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7278
    SETDIJ:  cpu time      1.2337: real time      1.2389
    TRIAL :  cpu time    278.8973: real time    281.1591
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    281.0590: real time    283.3333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2999423E-04  (-0.2518814E-04)
 number of electron      15.0000000 magnetization      -0.0000213
 augmentation part       -0.0028642 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.42652775
  -exchange      EXHF   =        33.22196335
  -V(xc)+E(xc)   XCENC  =       -83.56057041
  PAW double counting   =    102091.21895932  -101990.26337150
  entropy T*S    EENTRO =        -0.00960571
  eigenvalues    EBANDS =       -34.86503254
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89915000 eV

  energy without entropy =      -13.88954429  energy(sigma->0) =      -13.89594810
  exchange ACFDT corr.  =        -0.00968807  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2358: real time      1.2410
    TRIAL :  cpu time    278.7065: real time    280.9725
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    280.8703: real time    283.1487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2078687E-04  (-0.1723157E-04)
 number of electron      15.0000000 magnetization      -0.0000213
 augmentation part       -0.0028067 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.44509460
  -exchange      EXHF   =        33.22197525
  -V(xc)+E(xc)   XCENC  =       -83.56060168
  PAW double counting   =    102260.51614545  -102159.56065786
  entropy T*S    EENTRO =        -0.00959621
  eigenvalues    EBANDS =       -34.84637344
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89917078 eV

  energy without entropy =      -13.88957458  energy(sigma->0) =      -13.89597205
  exchange ACFDT corr.  =        -0.00968418  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7283
    SETDIJ:  cpu time      1.2359: real time      1.2412
    TRIAL :  cpu time    279.0891: real time    281.3514
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2013: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    281.2524: real time    283.5272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1456054E-04  (-0.1153010E-04)
 number of electron      15.0000000 magnetization      -0.0000213
 augmentation part       -0.0027616 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.44164417
  -exchange      EXHF   =        33.22197616
  -V(xc)+E(xc)   XCENC  =       -83.56063727
  PAW double counting   =    102396.38191153  -102295.42649089
  entropy T*S    EENTRO =        -0.00958716
  eigenvalues    EBANDS =       -34.84974631
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89918534 eV

  energy without entropy =      -13.88959818  energy(sigma->0) =      -13.89598962
  exchange ACFDT corr.  =        -0.00967687  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7282
    SETDIJ:  cpu time      1.2402: real time      1.2455
    TRIAL :  cpu time    278.6794: real time    280.9378
    CORREC:  cpu time      0.0029: real time      0.0030
    EDDIAG:  cpu time    277.3078: real time    279.5555
    CHARGE:  cpu time      0.2003: real time      0.2019
    --------------------------------------------
      LOOP:  cpu time    558.1541: real time    562.6726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9705516E-05  (-0.7564856E-05)
 number of electron      15.0000000 magnetization      -0.0000213
 augmentation part       -0.0027257 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.20365756
  -Hartree energ DENC   =      -692.43201127
  -exchange      EXHF   =        33.22196724
  -V(xc)+E(xc)   XCENC  =       -83.56067257
  PAW double counting   =    102504.94550665  -102403.99012985
  entropy T*S    EENTRO =        -0.00958104
  eigenvalues    EBANDS =       -34.85930885
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89919505 eV

  energy without entropy =      -13.88961401  energy(sigma->0) =      -13.89600137
  exchange ACFDT corr.  =        -0.00966980  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.2386


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7507       2 -69.7949       3 -69.8795       4 -69.7905       5 -69.7519
 
 
 
 E-fermi :   3.2758     XC(G=0):  -5.1218     alpha+bet : -8.9779

 Fermi energy:         3.2758236512

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8772      1.00000
      2      -9.9590      1.00000
      3      -8.5777      1.00000
      4      -6.7155      1.00000
      5      -4.3288      1.00000
      6      -1.5558      1.00000
      7       1.6207      1.00000
      8       4.6236     -0.00000
      9       5.3854     -0.00000
     10       7.9171     -0.00000
     11       7.9805     -0.00000
     12      11.8863      0.00000
     13      12.1811      0.00000
     14      16.0800      0.00000
     15      16.0943      0.00000
     16      16.1386      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5768      1.00000
      2      -9.6582      1.00000
      3      -8.2756      1.00000
      4      -6.4109      1.00000
      5      -4.0173      1.00000
      6      -1.2516      1.00000
      7       1.9295      1.00000
      8       4.8872     -0.00000
      9       5.6366     -0.00000
     10       8.1583     -0.00000
     11       8.2177     -0.00000
     12      12.0249      0.00000
     13      12.2848      0.00000
     14      12.4906      0.00000
     15      13.2597      0.00000
     16      14.0469      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5768      1.00000
      2      -9.6582      1.00000
      3      -8.2756      1.00000
      4      -6.4109      1.00000
      5      -4.0173      1.00000
      6      -1.2516      1.00000
      7       1.9295      1.00000
      8       4.8872     -0.00000
      9       5.6366     -0.00000
     10       8.1583     -0.00000
     11       8.2177     -0.00000
     12      12.0249      0.00000
     13      12.2848      0.00000
     14      12.4906      0.00000
     15      13.2597      0.00000
     16      14.0300      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5768      1.00000
      2      -9.6582      1.00000
      3      -8.2756      1.00000
      4      -6.4109      1.00000
      5      -4.0173      1.00000
      6      -1.2516      1.00000
      7       1.9295      1.00000
      8       4.8872     -0.00000
      9       5.6366     -0.00000
     10       8.1583     -0.00000
     11       8.2177     -0.00000
     12      12.0249      0.00000
     13      12.2848      0.00000
     14      12.4906      0.00000
     15      13.2596      0.00000
     16      14.0618      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6750      1.00000
      2      -8.7554      1.00000
      3      -7.3691      1.00000
      4      -5.4973      1.00000
      5      -3.0860      1.00000
      6      -0.3429      1.00000
      7       2.8217      1.00302
      8       5.6277     -0.00000
      9       6.3743     -0.00000
     10       8.0145     -0.00000
     11       8.7620      0.00000
     12       8.9061      0.00000
     13       9.3323      0.00000
     14      10.0821      0.00000
     15      11.5947      0.00000
     16      12.4061      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6750      1.00000
      2      -8.7554      1.00000
      3      -7.3691      1.00000
      4      -5.4973      1.00000
      5      -3.0860      1.00000
      6      -0.3429      1.00000
      7       2.8217      1.00302
      8       5.6277     -0.00000
      9       6.3743     -0.00000
     10       8.0145     -0.00000
     11       8.7620      0.00000
     12       8.9061      0.00000
     13       9.3323      0.00000
     14      10.0821      0.00000
     15      11.5946      0.00000
     16      12.5406      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6750      1.00000
      2      -8.7554      1.00000
      3      -7.3691      1.00000
      4      -5.4973      1.00000
      5      -3.0860      1.00000
      6      -0.3429      1.00000
      7       2.8217      1.00302
      8       5.6277     -0.00000
      9       6.3743     -0.00000
     10       8.0145     -0.00000
     11       8.7620      0.00000
     12       8.9061      0.00000
     13       9.3323      0.00000
     14      10.0821      0.00000
     15      11.5946      0.00000
     16      12.6723      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1699      1.00000
      2      -7.2486      1.00000
      3      -5.8567      1.00000
      4      -3.9772      1.00000
      5      -1.5539      1.00000
      6       1.1235      1.00000
      7       3.5706     -0.02876
      8       4.4346     -0.00000
      9       5.0289     -0.00000
     10       6.0899     -0.00000
     11       7.0865     -0.00000
     12       7.6626     -0.00000
     13       7.8419     -0.00000
     14       9.7572      0.00000
     15      10.1269      0.00000
     16      10.3645      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1699      1.00000
      2      -7.2486      1.00000
      3      -5.8567      1.00000
      4      -3.9772      1.00000
      5      -1.5539      1.00000
      6       1.1235      1.00000
      7       3.5706     -0.02876
      8       4.4346     -0.00000
      9       5.0289     -0.00000
     10       6.0899     -0.00000
     11       7.0865     -0.00000
     12       7.6626     -0.00000
     13       7.8419     -0.00000
     14       9.7572      0.00000
     15      10.1269      0.00000
     16      10.3646      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1699      1.00000
      2      -7.2486      1.00000
      3      -5.8567      1.00000
      4      -3.9772      1.00000
      5      -1.5539      1.00000
      6       1.1235      1.00000
      7       3.5706     -0.02876
      8       4.4346     -0.00000
      9       5.0289     -0.00000
     10       6.0899     -0.00000
     11       7.0865     -0.00000
     12       7.6626     -0.00000
     13       7.8419     -0.00000
     14       9.7572      0.00000
     15      10.1269      0.00000
     16      10.3645      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0558      1.00000
      2      -5.1340      1.00000
      3      -3.7406      1.00000
      4      -1.8797      1.00000
      5      -0.1131      1.00000
      6       0.3555      1.00000
      7       1.2153      1.00000
      8       2.4729      1.00000
      9       3.3998      0.07170
     10       4.2227     -0.00000
     11       6.2359     -0.00000
     12       6.5721     -0.00000
     13       8.6035     -0.00000
     14       9.0276      0.00000
     15       9.3950      0.00000
     16      10.5239      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0558      1.00000
      2      -5.1340      1.00000
      3      -3.7406      1.00000
      4      -1.8797      1.00000
      5      -0.1131      1.00000
      6       0.3555      1.00000
      7       1.2153      1.00000
      8       2.4729      1.00000
      9       3.3998      0.07170
     10       4.2227     -0.00000
     11       6.2359     -0.00000
     12       6.5721     -0.00000
     13       8.6035     -0.00000
     14       9.0276      0.00000
     15       9.3950      0.00000
     16      10.5219      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0558      1.00000
      2      -5.1340      1.00000
      3      -3.7406      1.00000
      4      -1.8797      1.00000
      5      -0.1131      1.00000
      6       0.3555      1.00000
      7       1.2153      1.00000
      8       2.4729      1.00000
      9       3.3998      0.07170
     10       4.2227     -0.00000
     11       6.2359     -0.00000
     12       6.5721     -0.00000
     13       8.6035     -0.00000
     14       9.0276      0.00000
     15       9.3950      0.00000
     16      10.5201      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3464      1.00000
      2      -3.3134      1.00000
      3      -2.4297      1.00000
      4      -2.4161      1.00000
      5      -1.2784      1.00000
      6      -0.8732      1.00000
      7       0.6692      1.00000
      8       1.3783      1.00000
      9       3.3912      0.09092
     10       3.4986     -0.03314
     11       5.7079     -0.00000
     12       6.0370     -0.00000
     13       8.3891     -0.00000
     14       8.8648      0.00000
     15      10.2785      0.00000
     16      10.5633      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3464      1.00000
      2      -3.3134      1.00000
      3      -2.4297      1.00000
      4      -2.4161      1.00000
      5      -1.2784      1.00000
      6      -0.8732      1.00000
      7       0.6692      1.00000
      8       1.3783      1.00000
      9       3.3912      0.09091
     10       3.4986     -0.03314
     11       5.7079     -0.00000
     12       6.0371     -0.00000
     13       8.3891     -0.00000
     14       8.8648      0.00000
     15      10.2775      0.00000
     16      10.5625      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3464      1.00000
      2      -3.3134      1.00000
      3      -2.4297      1.00000
      4      -2.4161      1.00000
      5      -1.2784      1.00000
      6      -0.8732      1.00000
      7       0.6692      1.00000
      8       1.3783      1.00000
      9       3.3912      0.09090
     10       3.4986     -0.03314
     11       5.7079     -0.00000
     12       6.0370     -0.00000
     13       8.3891     -0.00000
     14       8.8648      0.00000
     15      10.2776      0.00000
     16      10.5628      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9757      1.00000
      2      -9.0564      1.00000
      3      -7.6713      1.00000
      4      -5.8018      1.00000
      5      -3.3958      1.00000
      6      -0.6448      1.00000
      7       2.5319      1.00000
      8       5.3987     -0.00000
      9       6.1345     -0.00000
     10       8.6070     -0.00000
     11       8.6281     -0.00000
     12      10.4949      0.00000
     13      10.5461      0.00000
     14      11.0372      0.00000
     15      11.1971      0.00000
     16      12.0587      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9757      1.00000
      2      -9.0564      1.00000
      3      -7.6713      1.00000
      4      -5.8018      1.00000
      5      -3.3958      1.00000
      6      -0.6448      1.00000
      7       2.5319      1.00000
      8       5.3987     -0.00000
      9       6.1345     -0.00000
     10       8.6070     -0.00000
     11       8.6281     -0.00000
     12      10.4949      0.00000
     13      10.5461      0.00000
     14      11.0372      0.00000
     15      11.1971      0.00000
     16      12.0639      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9757      1.00000
      2      -9.0564      1.00000
      3      -7.6713      1.00000
      4      -5.8018      1.00000
      5      -3.3958      1.00000
      6      -0.6448      1.00000
      7       2.5319      1.00000
      8       5.3987     -0.00000
      9       6.1345     -0.00000
     10       8.6070     -0.00000
     11       8.6281     -0.00000
     12      10.4949      0.00000
     13      10.5461      0.00000
     14      11.0372      0.00000
     15      11.1971      0.00000
     16      12.0595      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7722      1.00000
      2      -7.8516      1.00000
      3      -6.4619      1.00000
      4      -4.5845      1.00000
      5      -2.1619      1.00000
      6       0.5533      1.00000
      7       3.6371     -0.01423
      8       5.8617     -0.00000
      9       6.7056     -0.00000
     10       7.0585     -0.00000
     11       7.2066     -0.00000
     12       8.2327     -0.00000
     13       8.8117      0.00000
     14       9.3977      0.00000
     15       9.7912      0.00000
     16       9.9686      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7722      1.00000
      2      -7.8516      1.00000
      3      -6.4619      1.00000
      4      -4.5845      1.00000
      5      -2.1619      1.00000
      6       0.5533      1.00000
      7       3.6371     -0.01423
      8       5.8617     -0.00000
      9       6.7056     -0.00000
     10       7.0585     -0.00000
     11       7.2066     -0.00000
     12       8.2327     -0.00000
     13       8.8117      0.00000
     14       9.3971      0.00000
     15       9.7871      0.00000
     16       9.9671      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7722      1.00000
      2      -7.8516      1.00000
      3      -6.4619      1.00000
      4      -4.5845      1.00000
      5      -2.1619      1.00000
      6       0.5533      1.00000
      7       3.6371     -0.01423
      8       5.8617     -0.00000
      9       6.7056     -0.00000
     10       7.0585     -0.00000
     11       7.2066     -0.00000
     12       8.2328     -0.00000
     13       8.8120      0.00000
     14       9.3988      0.00000
     15       9.7905      0.00000
     16       9.9523      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7722      1.00000
      2      -7.8516      1.00000
      3      -6.4619      1.00000
      4      -4.5845      1.00000
      5      -2.1619      1.00000
      6       0.5533      1.00000
      7       3.6371     -0.01423
      8       5.8617     -0.00000
      9       6.7057     -0.00000
     10       7.0585     -0.00000
     11       7.2066     -0.00000
     12       8.2327     -0.00000
     13       8.8117      0.00000
     14       9.3965      0.00000
     15       9.7891      0.00000
     16       9.9682      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7722      1.00000
      2      -7.8516      1.00000
      3      -6.4619      1.00000
      4      -4.5845      1.00000
      5      -2.1619      1.00000
      6       0.5533      1.00000
      7       3.6371     -0.01423
      8       5.8617     -0.00000
      9       6.7056     -0.00000
     10       7.0585     -0.00000
     11       7.2066     -0.00000
     12       8.2327     -0.00000
     13       8.8119      0.00000
     14       9.3966      0.00000
     15       9.7918      0.00000
     16       9.9532      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7722      1.00000
      2      -7.8516      1.00000
      3      -6.4619      1.00000
      4      -4.5845      1.00000
      5      -2.1619      1.00000
      6       0.5533      1.00000
      7       3.6371     -0.01423
      8       5.8617     -0.00000
      9       6.7056     -0.00000
     10       7.0585     -0.00000
     11       7.2066     -0.00000
     12       8.2327     -0.00000
     13       8.8121      0.00000
     14       9.3968      0.00000
     15       9.7883      0.00000
     16       9.9263      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9622      1.00000
      2      -6.0404      1.00000
      3      -4.6464      1.00000
      4      -2.7679      1.00000
      5      -0.3751      1.00000
      6       1.8214      1.00000
      7       2.4637      1.00000
      8       3.2360      0.66466
      9       4.4392     -0.00000
     10       5.4952     -0.00000
     11       6.1393     -0.00000
     12       7.4812     -0.00000
     13       8.0963     -0.00000
     14       8.3933     -0.00000
     15       8.7040     -0.00000
     16       8.9253      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9622      1.00000
      2      -6.0404      1.00000
      3      -4.6464      1.00000
      4      -2.7679      1.00000
      5      -0.3751      1.00000
      6       1.8214      1.00000
      7       2.4637      1.00000
      8       3.2360      0.66464
      9       4.4392     -0.00000
     10       5.4952     -0.00000
     11       6.1393     -0.00000
     12       7.4812     -0.00000
     13       8.0963     -0.00000
     14       8.3933     -0.00000
     15       8.7040     -0.00000
     16       8.9253      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9622      1.00000
      2      -6.0404      1.00000
      3      -4.6464      1.00000
      4      -2.7679      1.00000
      5      -0.3751      1.00000
      6       1.8214      1.00000
      7       2.4637      1.00000
      8       3.2360      0.66465
      9       4.4392     -0.00000
     10       5.4952     -0.00000
     11       6.1393     -0.00000
     12       7.4812     -0.00000
     13       8.0963     -0.00000
     14       8.3933     -0.00000
     15       8.7040     -0.00000
     16       8.9253      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9622      1.00000
      2      -6.0404      1.00000
      3      -4.6464      1.00000
      4      -2.7679      1.00000
      5      -0.3751      1.00000
      6       1.8214      1.00000
      7       2.4637      1.00000
      8       3.2360      0.66466
      9       4.4392     -0.00000
     10       5.4952     -0.00000
     11       6.1393     -0.00000
     12       7.4812     -0.00000
     13       8.0963     -0.00000
     14       8.3933     -0.00000
     15       8.7040     -0.00000
     16       8.9252      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9622      1.00000
      2      -6.0404      1.00000
      3      -4.6464      1.00000
      4      -2.7679      1.00000
      5      -0.3751      1.00000
      6       1.8214      1.00000
      7       2.4637      1.00000
      8       3.2360      0.66465
      9       4.4392     -0.00000
     10       5.4952     -0.00000
     11       6.1393     -0.00000
     12       7.4812     -0.00000
     13       8.0963     -0.00000
     14       8.3933     -0.00000
     15       8.7040     -0.00000
     16       8.9252      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9622      1.00000
      2      -6.0404      1.00000
      3      -4.6464      1.00000
      4      -2.7679      1.00000
      5      -0.3751      1.00000
      6       1.8214      1.00000
      7       2.4637      1.00000
      8       3.2360      0.66464
      9       4.4392     -0.00000
     10       5.4952     -0.00000
     11       6.1393     -0.00000
     12       7.4812     -0.00000
     13       8.0963     -0.00000
     14       8.3933     -0.00000
     15       8.7040     -0.00000
     16       8.9252      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5391      1.00000
      2      -3.6217      1.00000
      3      -2.2451      1.00000
      4      -1.5199      1.00000
      5      -0.7551      1.00000
      6      -0.3481      1.00000
      7       0.8980      1.00000
      8       2.2979      1.00000
      9       2.8498      1.00512
     10       4.7182     -0.00000
     11       5.0774     -0.00000
     12       6.9240     -0.00000
     13       7.4674     -0.00000
     14       7.7799     -0.00000
     15       8.4275     -0.00000
     16       9.3315      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5391      1.00000
      2      -3.6217      1.00000
      3      -2.2451      1.00000
      4      -1.5199      1.00000
      5      -0.7551      1.00000
      6      -0.3481      1.00000
      7       0.8980      1.00000
      8       2.2979      1.00000
      9       2.8498      1.00512
     10       4.7182     -0.00000
     11       5.0774     -0.00000
     12       6.9240     -0.00000
     13       7.4674     -0.00000
     14       7.7799     -0.00000
     15       8.4275     -0.00000
     16       9.3326      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5391      1.00000
      2      -3.6217      1.00000
      3      -2.2451      1.00000
      4      -1.5199      1.00000
      5      -0.7551      1.00000
      6      -0.3481      1.00000
      7       0.8980      1.00000
      8       2.2979      1.00000
      9       2.8498      1.00512
     10       4.7182     -0.00000
     11       5.0774     -0.00000
     12       6.9240     -0.00000
     13       7.4674     -0.00000
     14       7.7799     -0.00000
     15       8.4275     -0.00000
     16       9.3306      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5391      1.00000
      2      -3.6217      1.00000
      3      -2.2451      1.00000
      4      -1.5199      1.00000
      5      -0.7551      1.00000
      6      -0.3481      1.00000
      7       0.8980      1.00000
      8       2.2979      1.00000
      9       2.8498      1.00512
     10       4.7182     -0.00000
     11       5.0774     -0.00000
     12       6.9240     -0.00000
     13       7.4674     -0.00000
     14       7.7799     -0.00000
     15       8.4275     -0.00000
     16       9.3306      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5391      1.00000
      2      -3.6217      1.00000
      3      -2.2451      1.00000
      4      -1.5199      1.00000
      5      -0.7551      1.00000
      6      -0.3481      1.00000
      7       0.8980      1.00000
      8       2.2979      1.00000
      9       2.8498      1.00512
     10       4.7182     -0.00000
     11       5.0774     -0.00000
     12       6.9240     -0.00000
     13       7.4674     -0.00000
     14       7.7799     -0.00000
     15       8.4275     -0.00000
     16       9.3418      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5391      1.00000
      2      -3.6217      1.00000
      3      -2.2451      1.00000
      4      -1.5199      1.00000
      5      -0.7551      1.00000
      6      -0.3481      1.00000
      7       0.8980      1.00000
      8       2.2979      1.00000
      9       2.8498      1.00512
     10       4.7182     -0.00000
     11       5.0774     -0.00000
     12       6.9240     -0.00000
     13       7.4674     -0.00000
     14       7.7799     -0.00000
     15       8.4275     -0.00000
     16       9.3307      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2636      1.00000
      2      -6.3421      1.00000
      3      -4.9489      1.00000
      4      -3.0680      1.00000
      5      -0.6521      1.00000
      6       1.9734      1.00000
      7       4.2734     -0.00000
      8       4.6914     -0.00000
      9       5.3075     -0.00000
     10       5.5794     -0.00000
     11       6.0983     -0.00000
     12       6.6005     -0.00000
     13       7.1299     -0.00000
     14       7.8380     -0.00000
     15       8.4091     -0.00000
     16       8.6868     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2636      1.00000
      2      -6.3421      1.00000
      3      -4.9489      1.00000
      4      -3.0680      1.00000
      5      -0.6521      1.00000
      6       1.9734      1.00000
      7       4.2734     -0.00000
      8       4.6914     -0.00000
      9       5.3075     -0.00000
     10       5.5794     -0.00000
     11       6.0983     -0.00000
     12       6.6005     -0.00000
     13       7.1299     -0.00000
     14       7.8380     -0.00000
     15       8.4090     -0.00000
     16       8.7037     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2636      1.00000
      2      -6.3421      1.00000
      3      -4.9489      1.00000
      4      -3.0680      1.00000
      5      -0.6521      1.00000
      6       1.9734      1.00000
      7       4.2734     -0.00000
      8       4.6914     -0.00000
      9       5.3075     -0.00000
     10       5.5794     -0.00000
     11       6.0983     -0.00000
     12       6.6005     -0.00000
     13       7.1299     -0.00000
     14       7.8380     -0.00000
     15       8.4093     -0.00000
     16       8.6841     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1423      1.00000
      2      -4.2231      1.00000
      3      -2.8360      1.00000
      4      -0.9864      1.00000
      5       0.7814      1.00000
      6       1.2211      1.00000
      7       2.0652      1.00000
      8       3.2381      0.65551
      9       3.7218     -0.00353
     10       4.2736     -0.00000
     11       4.7102     -0.00000
     12       5.1760     -0.00000
     13       6.2397     -0.00000
     14       7.2589     -0.00000
     15       7.5924     -0.00000
     16       7.9779     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1423      1.00000
      2      -4.2231      1.00000
      3      -2.8360      1.00000
      4      -0.9864      1.00000
      5       0.7814      1.00000
      6       1.2211      1.00000
      7       2.0653      1.00000
      8       3.2381      0.65550
      9       3.7218     -0.00353
     10       4.2736     -0.00000
     11       4.7102     -0.00000
     12       5.1760     -0.00000
     13       6.2397     -0.00000
     14       7.2589     -0.00000
     15       7.5924     -0.00000
     16       7.9779     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1423      1.00000
      2      -4.2231      1.00000
      3      -2.8360      1.00000
      4      -0.9864      1.00000
      5       0.7814      1.00000
      6       1.2211      1.00000
      7       2.0653      1.00000
      8       3.2381      0.65550
      9       3.7218     -0.00353
     10       4.2736     -0.00000
     11       4.7102     -0.00000
     12       5.1760     -0.00000
     13       6.2397     -0.00000
     14       7.2589     -0.00000
     15       7.5924     -0.00000
     16       7.9779     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1423      1.00000
      2      -4.2231      1.00000
      3      -2.8360      1.00000
      4      -0.9864      1.00000
      5       0.7814      1.00000
      6       1.2211      1.00000
      7       2.0652      1.00000
      8       3.2381      0.65551
      9       3.7218     -0.00353
     10       4.2736     -0.00000
     11       4.7102     -0.00000
     12       5.1760     -0.00000
     13       6.2397     -0.00000
     14       7.2589     -0.00000
     15       7.5924     -0.00000
     16       7.9779     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1423      1.00000
      2      -4.2231      1.00000
      3      -2.8360      1.00000
      4      -0.9864      1.00000
      5       0.7814      1.00000
      6       1.2211      1.00000
      7       2.0653      1.00000
      8       3.2381      0.65550
      9       3.7218     -0.00353
     10       4.2736     -0.00000
     11       4.7102     -0.00000
     12       5.1760     -0.00000
     13       6.2397     -0.00000
     14       7.2589     -0.00000
     15       7.5924     -0.00000
     16       7.9779     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1423      1.00000
      2      -4.2231      1.00000
      3      -2.8360      1.00000
      4      -0.9864      1.00000
      5       0.7814      1.00000
      6       1.2211      1.00000
      7       2.0653      1.00000
      8       3.2381      0.65550
      9       3.7218     -0.00353
     10       4.2736     -0.00000
     11       4.7102     -0.00000
     12       5.1760     -0.00000
     13       6.2397     -0.00000
     14       7.2589     -0.00000
     15       7.5924     -0.00000
     16       7.9779     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4301      1.00000
      2      -2.3928      1.00000
      3      -1.5200      1.00000
      4      -1.5071      1.00000
      5      -0.3947      1.00000
      6       0.0093      1.00000
      7       1.5284      1.00000
      8       2.2159      1.00000
      9       3.3687      0.14965
     10       3.6902     -0.00636
     11       4.4184     -0.00000
     12       5.1236     -0.00000
     13       6.0868     -0.00000
     14       6.6779     -0.00000
     15       6.9351     -0.00000
     16       7.6695     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4301      1.00000
      2      -2.3928      1.00000
      3      -1.5200      1.00000
      4      -1.5071      1.00000
      5      -0.3947      1.00000
      6       0.0093      1.00000
      7       1.5284      1.00000
      8       2.2159      1.00000
      9       3.3687      0.14965
     10       3.6902     -0.00636
     11       4.4184     -0.00000
     12       5.1236     -0.00000
     13       6.0867     -0.00000
     14       6.6779     -0.00000
     15       6.9351     -0.00000
     16       7.6695     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4301      1.00000
      2      -2.3928      1.00000
      3      -1.5200      1.00000
      4      -1.5071      1.00000
      5      -0.3947      1.00000
      6       0.0093      1.00000
      7       1.5284      1.00000
      8       2.2159      1.00000
      9       3.3687      0.14965
     10       3.6902     -0.00636
     11       4.4184     -0.00000
     12       5.1236     -0.00000
     13       6.0867     -0.00000
     14       6.6779     -0.00000
     15       6.9351     -0.00000
     16       7.6695     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7083      1.00000
      2      -1.8055      1.00000
      3      -0.4730      1.00000
      4       0.2698      1.00000
      5       0.3201      1.00000
      6       0.9243      1.00000
      7       1.1226      1.00000
      8       1.4115      1.00000
      9       2.5544      1.00000
     10       2.5660      1.00000
     11       4.4263     -0.00000
     12       4.4543     -0.00000
     13       5.0726     -0.00000
     14       6.4649     -0.00000
     15       6.9681     -0.00000
     16       6.9909     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7083      1.00000
      2      -1.8055      1.00000
      3      -0.4730      1.00000
      4       0.2698      1.00000
      5       0.3201      1.00000
      6       0.9243      1.00000
      7       1.1226      1.00000
      8       1.4115      1.00000
      9       2.5544      1.00000
     10       2.5660      1.00000
     11       4.4263     -0.00000
     12       4.4543     -0.00000
     13       5.0726     -0.00000
     14       6.4649     -0.00000
     15       6.9681     -0.00000
     16       6.9909     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7083      1.00000
      2      -1.8055      1.00000
      3      -0.4730      1.00000
      4       0.2698      1.00000
      5       0.3201      1.00000
      6       0.9243      1.00000
      7       1.1226      1.00000
      8       1.4115      1.00000
      9       2.5544      1.00000
     10       2.5660      1.00000
     11       4.4263     -0.00000
     12       4.4543     -0.00000
     13       5.0726     -0.00000
     14       6.4649     -0.00000
     15       6.9681     -0.00000
     16       6.9909     -0.00000
 Fermi energy:         3.2758236512

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8772      1.00000
      2      -9.9590      1.00000
      3      -8.5777      1.00000
      4      -6.7155      1.00000
      5      -4.3288      1.00000
      6      -1.5558      1.00000
      7       1.6207      1.00000
      8       4.6236     -0.00000
      9       5.3854     -0.00000
     10       7.9171     -0.00000
     11       7.9805     -0.00000
     12      11.8863      0.00000
     13      12.1811      0.00000
     14      16.0816      0.00000
     15      16.0871      0.00000
     16      16.2331      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5768      1.00000
      2      -9.6582      1.00000
      3      -8.2756      1.00000
      4      -6.4109      1.00000
      5      -4.0173      1.00000
      6      -1.2517      1.00000
      7       1.9295      1.00000
      8       4.8872     -0.00000
      9       5.6366     -0.00000
     10       8.1583     -0.00000
     11       8.2177     -0.00000
     12      12.0249      0.00000
     13      12.2848      0.00000
     14      12.4905      0.00000
     15      13.2596      0.00000
     16      14.1584      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5768      1.00000
      2      -9.6582      1.00000
      3      -8.2756      1.00000
      4      -6.4109      1.00000
      5      -4.0173      1.00000
      6      -1.2517      1.00000
      7       1.9295      1.00000
      8       4.8872     -0.00000
      9       5.6366     -0.00000
     10       8.1583     -0.00000
     11       8.2177     -0.00000
     12      12.0249      0.00000
     13      12.2848      0.00000
     14      12.4905      0.00000
     15      13.2596      0.00000
     16      14.0298      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5768      1.00000
      2      -9.6582      1.00000
      3      -8.2756      1.00000
      4      -6.4109      1.00000
      5      -4.0173      1.00000
      6      -1.2517      1.00000
      7       1.9295      1.00000
      8       4.8872     -0.00000
      9       5.6366     -0.00000
     10       8.1583     -0.00000
     11       8.2177     -0.00000
     12      12.0249      0.00000
     13      12.2848      0.00000
     14      12.4905      0.00000
     15      13.2596      0.00000
     16      14.1079      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6750      1.00000
      2      -8.7554      1.00000
      3      -7.3691      1.00000
      4      -5.4973      1.00000
      5      -3.0860      1.00000
      6      -0.3429      1.00000
      7       2.8217      1.00302
      8       5.6277     -0.00000
      9       6.3743     -0.00000
     10       8.0145     -0.00000
     11       8.7620      0.00000
     12       8.9061      0.00000
     13       9.3323      0.00000
     14      10.0821      0.00000
     15      11.5946      0.00000
     16      12.4175      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6750      1.00000
      2      -8.7554      1.00000
      3      -7.3691      1.00000
      4      -5.4973      1.00000
      5      -3.0860      1.00000
      6      -0.3429      1.00000
      7       2.8217      1.00302
      8       5.6277     -0.00000
      9       6.3743     -0.00000
     10       8.0145     -0.00000
     11       8.7620      0.00000
     12       8.9061      0.00000
     13       9.3323      0.00000
     14      10.0821      0.00000
     15      11.5946      0.00000
     16      12.6739      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6750      1.00000
      2      -8.7554      1.00000
      3      -7.3691      1.00000
      4      -5.4973      1.00000
      5      -3.0860      1.00000
      6      -0.3429      1.00000
      7       2.8217      1.00302
      8       5.6277     -0.00000
      9       6.3743     -0.00000
     10       8.0145     -0.00000
     11       8.7620      0.00000
     12       8.9061      0.00000
     13       9.3323      0.00000
     14      10.0821      0.00000
     15      11.5947      0.00000
     16      12.4039      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1699      1.00000
      2      -7.2486      1.00000
      3      -5.8567      1.00000
      4      -3.9772      1.00000
      5      -1.5539      1.00000
      6       1.1235      1.00000
      7       3.5706     -0.02877
      8       4.4346     -0.00000
      9       5.0289     -0.00000
     10       6.0899     -0.00000
     11       7.0865     -0.00000
     12       7.6626     -0.00000
     13       7.8419     -0.00000
     14       9.7572      0.00000
     15      10.1269      0.00000
     16      10.3645      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1699      1.00000
      2      -7.2486      1.00000
      3      -5.8567      1.00000
      4      -3.9772      1.00000
      5      -1.5539      1.00000
      6       1.1235      1.00000
      7       3.5706     -0.02877
      8       4.4346     -0.00000
      9       5.0289     -0.00000
     10       6.0899     -0.00000
     11       7.0865     -0.00000
     12       7.6626     -0.00000
     13       7.8419     -0.00000
     14       9.7572      0.00000
     15      10.1269      0.00000
     16      10.3645      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1699      1.00000
      2      -7.2486      1.00000
      3      -5.8567      1.00000
      4      -3.9772      1.00000
      5      -1.5539      1.00000
      6       1.1235      1.00000
      7       3.5706     -0.02877
      8       4.4346     -0.00000
      9       5.0289     -0.00000
     10       6.0899     -0.00000
     11       7.0865     -0.00000
     12       7.6626     -0.00000
     13       7.8419     -0.00000
     14       9.7572      0.00000
     15      10.1269      0.00000
     16      10.3645      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0558      1.00000
      2      -5.1340      1.00000
      3      -3.7407      1.00000
      4      -1.8798      1.00000
      5      -0.1131      1.00000
      6       0.3554      1.00000
      7       1.2153      1.00000
      8       2.4729      1.00000
      9       3.3998      0.07173
     10       4.2227     -0.00000
     11       6.2359     -0.00000
     12       6.5720     -0.00000
     13       8.6034     -0.00000
     14       9.0276      0.00000
     15       9.3950      0.00000
     16      10.5158      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0558      1.00000
      2      -5.1340      1.00000
      3      -3.7407      1.00000
      4      -1.8798      1.00000
      5      -0.1131      1.00000
      6       0.3555      1.00000
      7       1.2153      1.00000
      8       2.4729      1.00000
      9       3.3998      0.07173
     10       4.2227     -0.00000
     11       6.2358     -0.00000
     12       6.5720     -0.00000
     13       8.6034     -0.00000
     14       9.0276      0.00000
     15       9.3950      0.00000
     16      10.5227      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0558      1.00000
      2      -5.1340      1.00000
      3      -3.7407      1.00000
      4      -1.8798      1.00000
      5      -0.1131      1.00000
      6       0.3555      1.00000
      7       1.2153      1.00000
      8       2.4729      1.00000
      9       3.3998      0.07173
     10       4.2227     -0.00000
     11       6.2358     -0.00000
     12       6.5720     -0.00000
     13       8.6034     -0.00000
     14       9.0276      0.00000
     15       9.3950      0.00000
     16      10.5154      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3464      1.00000
      2      -3.3134      1.00000
      3      -2.4297      1.00000
      4      -2.4161      1.00000
      5      -1.2784      1.00000
      6      -0.8732      1.00000
      7       0.6692      1.00000
      8       1.3783      1.00000
      9       3.3912      0.09093
     10       3.4986     -0.03314
     11       5.7079     -0.00000
     12       6.0370     -0.00000
     13       8.3891     -0.00000
     14       8.8648      0.00000
     15      10.2778      0.00000
     16      10.5652      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3464      1.00000
      2      -3.3134      1.00000
      3      -2.4298      1.00000
      4      -2.4161      1.00000
      5      -1.2784      1.00000
      6      -0.8732      1.00000
      7       0.6692      1.00000
      8       1.3783      1.00000
      9       3.3912      0.09093
     10       3.4986     -0.03313
     11       5.7079     -0.00000
     12       6.0370     -0.00000
     13       8.3891     -0.00000
     14       8.8647      0.00000
     15      10.2774      0.00000
     16      10.5624      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3464      1.00000
      2      -3.3134      1.00000
      3      -2.4298      1.00000
      4      -2.4161      1.00000
      5      -1.2784      1.00000
      6      -0.8732      1.00000
      7       0.6692      1.00000
      8       1.3783      1.00000
      9       3.3912      0.09093
     10       3.4986     -0.03314
     11       5.7079     -0.00000
     12       6.0370     -0.00000
     13       8.3891     -0.00000
     14       8.8647      0.00000
     15      10.2774      0.00000
     16      10.5624      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9757      1.00000
      2      -9.0564      1.00000
      3      -7.6713      1.00000
      4      -5.8018      1.00000
      5      -3.3958      1.00000
      6      -0.6448      1.00000
      7       2.5319      1.00000
      8       5.3987     -0.00000
      9       6.1345     -0.00000
     10       8.6070     -0.00000
     11       8.6281     -0.00000
     12      10.4949      0.00000
     13      10.5461      0.00000
     14      11.0372      0.00000
     15      11.1971      0.00000
     16      12.0600      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9757      1.00000
      2      -9.0564      1.00000
      3      -7.6713      1.00000
      4      -5.8018      1.00000
      5      -3.3958      1.00000
      6      -0.6448      1.00000
      7       2.5319      1.00000
      8       5.3987     -0.00000
      9       6.1345     -0.00000
     10       8.6070     -0.00000
     11       8.6281     -0.00000
     12      10.4949      0.00000
     13      10.5461      0.00000
     14      11.0372      0.00000
     15      11.1971      0.00000
     16      12.0583      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9757      1.00000
      2      -9.0564      1.00000
      3      -7.6713      1.00000
      4      -5.8018      1.00000
      5      -3.3958      1.00000
      6      -0.6448      1.00000
      7       2.5319      1.00000
      8       5.3987     -0.00000
      9       6.1345     -0.00000
     10       8.6070     -0.00000
     11       8.6281     -0.00000
     12      10.4949      0.00000
     13      10.5461      0.00000
     14      11.0372      0.00000
     15      11.1971      0.00000
     16      12.0650      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7722      1.00000
      2      -7.8516      1.00000
      3      -6.4619      1.00000
      4      -4.5845      1.00000
      5      -2.1619      1.00000
      6       0.5533      1.00000
      7       3.6370     -0.01423
      8       5.8617     -0.00000
      9       6.7056     -0.00000
     10       7.0585     -0.00000
     11       7.2066     -0.00000
     12       8.2327     -0.00000
     13       8.8117      0.00000
     14       9.3965      0.00000
     15       9.7898      0.00000
     16       9.9636      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7722      1.00000
      2      -7.8516      1.00000
      3      -6.4619      1.00000
      4      -4.5845      1.00000
      5      -2.1619      1.00000
      6       0.5532      1.00000
      7       3.6370     -0.01423
      8       5.8617     -0.00000
      9       6.7056     -0.00000
     10       7.0585     -0.00000
     11       7.2066     -0.00000
     12       8.2327     -0.00000
     13       8.8117      0.00000
     14       9.3964      0.00000
     15       9.7917      0.00000
     16       9.9639      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7722      1.00000
      2      -7.8516      1.00000
      3      -6.4619      1.00000
      4      -4.5845      1.00000
      5      -2.1619      1.00000
      6       0.5533      1.00000
      7       3.6370     -0.01423
      8       5.8617     -0.00000
      9       6.7056     -0.00000
     10       7.0585     -0.00000
     11       7.2066     -0.00000
     12       8.2328     -0.00000
     13       8.8118      0.00000
     14       9.3989      0.00000
     15       9.7916      0.00000
     16       9.9635      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7722      1.00000
      2      -7.8516      1.00000
      3      -6.4619      1.00000
      4      -4.5845      1.00000
      5      -2.1619      1.00000
      6       0.5533      1.00000
      7       3.6370     -0.01423
      8       5.8617     -0.00000
      9       6.7056     -0.00000
     10       7.0585     -0.00000
     11       7.2066     -0.00000
     12       8.2327     -0.00000
     13       8.8118      0.00000
     14       9.3972      0.00000
     15       9.7912      0.00000
     16       9.9681      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7722      1.00000
      2      -7.8516      1.00000
      3      -6.4619      1.00000
      4      -4.5845      1.00000
      5      -2.1619      1.00000
      6       0.5532      1.00000
      7       3.6370     -0.01424
      8       5.8617     -0.00000
      9       6.7056     -0.00000
     10       7.0585     -0.00000
     11       7.2066     -0.00000
     12       8.2327     -0.00000
     13       8.8117      0.00000
     14       9.3964      0.00000
     15       9.7866      0.00000
     16       9.9652      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7722      1.00000
      2      -7.8516      1.00000
      3      -6.4619      1.00000
      4      -4.5845      1.00000
      5      -2.1619      1.00000
      6       0.5532      1.00000
      7       3.6370     -0.01423
      8       5.8617     -0.00000
      9       6.7056     -0.00000
     10       7.0585     -0.00000
     11       7.2066     -0.00000
     12       8.2327     -0.00000
     13       8.8117      0.00000
     14       9.3964      0.00000
     15       9.7944      0.00000
     16       9.9596      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9622      1.00000
      2      -6.0404      1.00000
      3      -4.6464      1.00000
      4      -2.7679      1.00000
      5      -0.3751      1.00000
      6       1.8214      1.00000
      7       2.4637      1.00000
      8       3.2360      0.66470
      9       4.4392     -0.00000
     10       5.4952     -0.00000
     11       6.1393     -0.00000
     12       7.4812     -0.00000
     13       8.0963     -0.00000
     14       8.3933     -0.00000
     15       8.7040     -0.00000
     16       8.9252      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9622      1.00000
      2      -6.0404      1.00000
      3      -4.6464      1.00000
      4      -2.7679      1.00000
      5      -0.3751      1.00000
      6       1.8214      1.00000
      7       2.4637      1.00000
      8       3.2360      0.66474
      9       4.4392     -0.00000
     10       5.4952     -0.00000
     11       6.1393     -0.00000
     12       7.4812     -0.00000
     13       8.0963     -0.00000
     14       8.3933     -0.00000
     15       8.7040     -0.00000
     16       8.9252      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9622      1.00000
      2      -6.0404      1.00000
      3      -4.6464      1.00000
      4      -2.7679      1.00000
      5      -0.3751      1.00000
      6       1.8214      1.00000
      7       2.4637      1.00000
      8       3.2360      0.66474
      9       4.4392     -0.00000
     10       5.4952     -0.00000
     11       6.1393     -0.00000
     12       7.4812     -0.00000
     13       8.0963     -0.00000
     14       8.3933     -0.00000
     15       8.7040     -0.00000
     16       8.9252      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9622      1.00000
      2      -6.0404      1.00000
      3      -4.6464      1.00000
      4      -2.7679      1.00000
      5      -0.3751      1.00000
      6       1.8214      1.00000
      7       2.4637      1.00000
      8       3.2360      0.66470
      9       4.4392     -0.00000
     10       5.4952     -0.00000
     11       6.1393     -0.00000
     12       7.4812     -0.00000
     13       8.0963     -0.00000
     14       8.3933     -0.00000
     15       8.7040     -0.00000
     16       8.9252      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9622      1.00000
      2      -6.0404      1.00000
      3      -4.6464      1.00000
      4      -2.7679      1.00000
      5      -0.3751      1.00000
      6       1.8214      1.00000
      7       2.4637      1.00000
      8       3.2360      0.66474
      9       4.4392     -0.00000
     10       5.4952     -0.00000
     11       6.1393     -0.00000
     12       7.4812     -0.00000
     13       8.0963     -0.00000
     14       8.3933     -0.00000
     15       8.7040     -0.00000
     16       8.9252      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9622      1.00000
      2      -6.0404      1.00000
      3      -4.6464      1.00000
      4      -2.7679      1.00000
      5      -0.3751      1.00000
      6       1.8214      1.00000
      7       2.4637      1.00000
      8       3.2360      0.66474
      9       4.4392     -0.00000
     10       5.4952     -0.00000
     11       6.1393     -0.00000
     12       7.4812     -0.00000
     13       8.0963     -0.00000
     14       8.3933     -0.00000
     15       8.7040     -0.00000
     16       8.9252      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5391      1.00000
      2      -3.6217      1.00000
      3      -2.2451      1.00000
      4      -1.5199      1.00000
      5      -0.7551      1.00000
      6      -0.3481      1.00000
      7       0.8980      1.00000
      8       2.2979      1.00000
      9       2.8498      1.00512
     10       4.7182     -0.00000
     11       5.0773     -0.00000
     12       6.9239     -0.00000
     13       7.4674     -0.00000
     14       7.7799     -0.00000
     15       8.4275     -0.00000
     16       9.3310      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5391      1.00000
      2      -3.6217      1.00000
      3      -2.2451      1.00000
      4      -1.5199      1.00000
      5      -0.7551      1.00000
      6      -0.3481      1.00000
      7       0.8980      1.00000
      8       2.2979      1.00000
      9       2.8498      1.00512
     10       4.7182     -0.00000
     11       5.0773     -0.00000
     12       6.9239     -0.00000
     13       7.4674     -0.00000
     14       7.7799     -0.00000
     15       8.4275     -0.00000
     16       9.3335      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5391      1.00000
      2      -3.6217      1.00000
      3      -2.2451      1.00000
      4      -1.5199      1.00000
      5      -0.7551      1.00000
      6      -0.3481      1.00000
      7       0.8980      1.00000
      8       2.2979      1.00000
      9       2.8498      1.00512
     10       4.7182     -0.00000
     11       5.0773     -0.00000
     12       6.9239     -0.00000
     13       7.4674     -0.00000
     14       7.7799     -0.00000
     15       8.4275     -0.00000
     16       9.3335      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5391      1.00000
      2      -3.6217      1.00000
      3      -2.2451      1.00000
      4      -1.5199      1.00000
      5      -0.7551      1.00000
      6      -0.3481      1.00000
      7       0.8980      1.00000
      8       2.2979      1.00000
      9       2.8498      1.00512
     10       4.7182     -0.00000
     11       5.0773     -0.00000
     12       6.9239     -0.00000
     13       7.4674     -0.00000
     14       7.7799     -0.00000
     15       8.4275     -0.00000
     16       9.3308      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5391      1.00000
      2      -3.6217      1.00000
      3      -2.2451      1.00000
      4      -1.5199      1.00000
      5      -0.7551      1.00000
      6      -0.3481      1.00000
      7       0.8980      1.00000
      8       2.2979      1.00000
      9       2.8498      1.00512
     10       4.7182     -0.00000
     11       5.0773     -0.00000
     12       6.9239     -0.00000
     13       7.4674     -0.00000
     14       7.7799     -0.00000
     15       8.4275     -0.00000
     16       9.3307      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5391      1.00000
      2      -3.6217      1.00000
      3      -2.2451      1.00000
      4      -1.5199      1.00000
      5      -0.7551      1.00000
      6      -0.3481      1.00000
      7       0.8980      1.00000
      8       2.2979      1.00000
      9       2.8498      1.00512
     10       4.7182     -0.00000
     11       5.0773     -0.00000
     12       6.9239     -0.00000
     13       7.4674     -0.00000
     14       7.7799     -0.00000
     15       8.4275     -0.00000
     16       9.3318      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2637      1.00000
      2      -6.3421      1.00000
      3      -4.9489      1.00000
      4      -3.0680      1.00000
      5      -0.6521      1.00000
      6       1.9734      1.00000
      7       4.2734     -0.00000
      8       4.6914     -0.00000
      9       5.3075     -0.00000
     10       5.5794     -0.00000
     11       6.0983     -0.00000
     12       6.6005     -0.00000
     13       7.1299     -0.00000
     14       7.8380     -0.00000
     15       8.4093     -0.00000
     16       8.6999     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2637      1.00000
      2      -6.3421      1.00000
      3      -4.9489      1.00000
      4      -3.0680      1.00000
      5      -0.6521      1.00000
      6       1.9734      1.00000
      7       4.2734     -0.00000
      8       4.6914     -0.00000
      9       5.3075     -0.00000
     10       5.5794     -0.00000
     11       6.0983     -0.00000
     12       6.6005     -0.00000
     13       7.1299     -0.00000
     14       7.8380     -0.00000
     15       8.4090     -0.00000
     16       8.6862     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2637      1.00000
      2      -6.3421      1.00000
      3      -4.9489      1.00000
      4      -3.0680      1.00000
      5      -0.6521      1.00000
      6       1.9734      1.00000
      7       4.2734     -0.00000
      8       4.6914     -0.00000
      9       5.3075     -0.00000
     10       5.5794     -0.00000
     11       6.0983     -0.00000
     12       6.6005     -0.00000
     13       7.1299     -0.00000
     14       7.8381     -0.00000
     15       8.4090     -0.00000
     16       8.7271      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1423      1.00000
      2      -4.2231      1.00000
      3      -2.8361      1.00000
      4      -0.9864      1.00000
      5       0.7814      1.00000
      6       1.2211      1.00000
      7       2.0652      1.00000
      8       3.2381      0.65555
      9       3.7218     -0.00353
     10       4.2736     -0.00000
     11       4.7101     -0.00000
     12       5.1760     -0.00000
     13       6.2397     -0.00000
     14       7.2589     -0.00000
     15       7.5924     -0.00000
     16       7.9779     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1423      1.00000
      2      -4.2231      1.00000
      3      -2.8361      1.00000
      4      -0.9864      1.00000
      5       0.7814      1.00000
      6       1.2211      1.00000
      7       2.0652      1.00000
      8       3.2381      0.65558
      9       3.7218     -0.00353
     10       4.2736     -0.00000
     11       4.7101     -0.00000
     12       5.1760     -0.00000
     13       6.2397     -0.00000
     14       7.2589     -0.00000
     15       7.5924     -0.00000
     16       7.9779     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1423      1.00000
      2      -4.2231      1.00000
      3      -2.8361      1.00000
      4      -0.9864      1.00000
      5       0.7814      1.00000
      6       1.2211      1.00000
      7       2.0652      1.00000
      8       3.2381      0.65558
      9       3.7218     -0.00353
     10       4.2736     -0.00000
     11       4.7101     -0.00000
     12       5.1760     -0.00000
     13       6.2397     -0.00000
     14       7.2589     -0.00000
     15       7.5924     -0.00000
     16       7.9779     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1423      1.00000
      2      -4.2231      1.00000
      3      -2.8361      1.00000
      4      -0.9864      1.00000
      5       0.7814      1.00000
      6       1.2211      1.00000
      7       2.0652      1.00000
      8       3.2381      0.65555
      9       3.7218     -0.00353
     10       4.2736     -0.00000
     11       4.7101     -0.00000
     12       5.1760     -0.00000
     13       6.2397     -0.00000
     14       7.2589     -0.00000
     15       7.5924     -0.00000
     16       7.9779     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1423      1.00000
      2      -4.2231      1.00000
      3      -2.8361      1.00000
      4      -0.9864      1.00000
      5       0.7814      1.00000
      6       1.2211      1.00000
      7       2.0652      1.00000
      8       3.2381      0.65558
      9       3.7218     -0.00353
     10       4.2736     -0.00000
     11       4.7101     -0.00000
     12       5.1760     -0.00000
     13       6.2397     -0.00000
     14       7.2589     -0.00000
     15       7.5924     -0.00000
     16       7.9779     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1423      1.00000
      2      -4.2231      1.00000
      3      -2.8361      1.00000
      4      -0.9864      1.00000
      5       0.7814      1.00000
      6       1.2211      1.00000
      7       2.0652      1.00000
      8       3.2381      0.65558
      9       3.7218     -0.00353
     10       4.2736     -0.00000
     11       4.7101     -0.00000
     12       5.1760     -0.00000
     13       6.2397     -0.00000
     14       7.2589     -0.00000
     15       7.5924     -0.00000
     16       7.9779     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4301      1.00000
      2      -2.3928      1.00000
      3      -1.5200      1.00000
      4      -1.5072      1.00000
      5      -0.3947      1.00000
      6       0.0093      1.00000
      7       1.5284      1.00000
      8       2.2159      1.00000
      9       3.3687      0.14968
     10       3.6902     -0.00636
     11       4.4184     -0.00000
     12       5.1236     -0.00000
     13       6.0867     -0.00000
     14       6.6779     -0.00000
     15       6.9351     -0.00000
     16       7.6695     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4301      1.00000
      2      -2.3928      1.00000
      3      -1.5200      1.00000
      4      -1.5072      1.00000
      5      -0.3947      1.00000
      6       0.0093      1.00000
      7       1.5284      1.00000
      8       2.2159      1.00000
      9       3.3687      0.14969
     10       3.6902     -0.00636
     11       4.4184     -0.00000
     12       5.1236     -0.00000
     13       6.0867     -0.00000
     14       6.6779     -0.00000
     15       6.9351     -0.00000
     16       7.6695     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4301      1.00000
      2      -2.3928      1.00000
      3      -1.5200      1.00000
      4      -1.5072      1.00000
      5      -0.3947      1.00000
      6       0.0093      1.00000
      7       1.5284      1.00000
      8       2.2159      1.00000
      9       3.3687      0.14968
     10       3.6902     -0.00636
     11       4.4184     -0.00000
     12       5.1236     -0.00000
     13       6.0867     -0.00000
     14       6.6779     -0.00000
     15       6.9351     -0.00000
     16       7.6695     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7083      1.00000
      2      -1.8056      1.00000
      3      -0.4730      1.00000
      4       0.2698      1.00000
      5       0.3201      1.00000
      6       0.9243      1.00000
      7       1.1226      1.00000
      8       1.4114      1.00000
      9       2.5544      1.00000
     10       2.5660      1.00000
     11       4.4263     -0.00000
     12       4.4543     -0.00000
     13       5.0726     -0.00000
     14       6.4649     -0.00000
     15       6.9681     -0.00000
     16       6.9909     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7083      1.00000
      2      -1.8056      1.00000
      3      -0.4730      1.00000
      4       0.2698      1.00000
      5       0.3201      1.00000
      6       0.9243      1.00000
      7       1.1226      1.00000
      8       1.4114      1.00000
      9       2.5544      1.00000
     10       2.5660      1.00000
     11       4.4263     -0.00000
     12       4.4543     -0.00000
     13       5.0726     -0.00000
     14       6.4649     -0.00000
     15       6.9681     -0.00000
     16       6.9909     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7083      1.00000
      2      -1.8056      1.00000
      3      -0.4730      1.00000
      4       0.2698      1.00000
      5       0.3201      1.00000
      6       0.9243      1.00000
      7       1.1226      1.00000
      8       1.4114      1.00000
      9       2.5544      1.00000
     10       2.5660      1.00000
     11       4.4263     -0.00000
     12       4.4543     -0.00000
     13       5.0726     -0.00000
     14       6.4649     -0.00000
     15       6.9681     -0.00000
     16       6.9909     -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
  8.062  13.762   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.762  23.485   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.762  23.485   0.000  -0.003   0.000  -0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.681 -62.844  -0.000  -0.070   0.000   0.000  -0.024  -0.000
-62.844  33.560   0.000   0.028  -0.000  -0.000   0.014   0.000
 -0.000   0.000   2.100  -0.000   0.000  -0.326   0.000   0.000
 -0.070   0.028  -0.000   1.620  -0.000   0.000  -0.249   0.000
  0.000  -0.000   0.000  -0.000   2.100   0.000   0.000  -0.326
  0.000  -0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.024   0.014   0.000  -0.249   0.000  -0.000   0.038  -0.000
 -0.000   0.000   0.000   0.000  -0.326  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.6818: real time    203.0925
    FORNL :  cpu time      0.4491: real time      0.4540
    FORCOR:  cpu time      1.9533: real time      1.9640
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.219E-05 -.328E-05 0.181E+03   0.426E-13 0.315E-13 -.180E+03   -.261E-05 0.345E-05 -.121E+01
   -.372E-05 -.184E-05 0.906E+02   -.176E-14 -.508E-14 -.907E+02   0.512E-05 0.152E-05 0.136E+00
   -.742E-05 -.792E-05 -.307E+00   -.139E-12 -.779E-13 0.301E+00   0.739E-05 0.768E-05 0.216E-01
   -.126E-05 0.341E-05 -.909E+02   0.134E-12 0.790E-13 0.910E+02   0.456E-05 -.534E-05 -.769E-01
   -.428E-05 0.133E-04 -.181E+03   -.457E-13 -.244E-13 0.180E+03   0.300E-05 -.140E-04 0.114E+01
 -----------------------------------------------------------------------------------------------
   -.150E-04 0.415E-05 -.627E-02   -.971E-14 0.313E-14 0.000E+00   0.175E-04 -.666E-05 0.442E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000001     -0.083438
      0.00000      0.00000      2.34756        -0.000000     -0.000000      0.017753
      1.42873      0.82488      4.68592        -0.000001      0.000000      0.015050
      2.85746      1.64976      7.02849         0.000003     -0.000001      0.015896
      0.00000      0.00000      9.39366        -0.000002      0.000000      0.034738
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000003     -0.002133


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89919505 eV

  energy  without entropy=      -13.88961401  energy(sigma->0) =      -13.89600137
 
 d Force =-0.1156520E-02[-0.455E-02, 0.224E-02]  d Energy =-0.1114558E-02-0.420E-04
 d Force =-0.1811013E+02[-0.182E+02,-0.180E+02]  d Ewald  =-0.1811016E+02 0.305E-04


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


    POTLOK:  cpu time      1.9579: real time      1.9690


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.965E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.3006
 eigenvalue spectrum of G is 11.3006


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


    WAVPRE:  cpu time      0.0060: real time      0.0693
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0670: real time      0.0673
    POTLOK:  cpu time      1.9520: real time      1.9634
    EDDIAG:  cpu time    278.0545: real time    280.3264
    CHARGE:  cpu time      0.2007: real time      0.2023
 writing wavefunctions
     LOOP+:  cpu time   5827.9790: real time   5875.8901


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


    POTLOK:  cpu time      0.7248: real time      0.7302
    SETDIJ:  cpu time      1.2328: real time      1.2379
    TRIAL :  cpu time    279.2298: real time    281.5136
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2010: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    281.3989: real time    283.6957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3483876E-03  (-0.3294657E-03)
 number of electron      15.0000000 magnetization      -0.0000207
 augmentation part       -0.0027648 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22090703
  -Hartree energ DENC   =      -691.78453502
  -exchange      EXHF   =        33.21910784
  -V(xc)+E(xc)   XCENC  =       -83.56171127
  PAW double counting   =    102584.81027418  -102483.85464365
  entropy T*S    EENTRO =        -0.00961498
  eigenvalues    EBANDS =       -34.51999269
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89883696 eV

  energy without entropy =      -13.88922197  energy(sigma->0) =      -13.89563196
  exchange ACFDT corr.  =        -0.00969957  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7281
    SETDIJ:  cpu time      1.2320: real time      1.2371
    TRIAL :  cpu time    279.4515: real time    281.7385
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2012: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    281.6104: real time    283.9104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2303361E-03  (-0.2407218E-03)
 number of electron      15.0000000 magnetization      -0.0000206
 augmentation part       -0.0027509 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22090703
  -Hartree energ DENC   =      -691.49857106
  -exchange      EXHF   =        33.21771738
  -V(xc)+E(xc)   XCENC  =       -83.56222633
  PAW double counting   =    102606.43477547  -102505.47915490
  entropy T*S    EENTRO =        -0.00962957
  eigenvalues    EBANDS =       -34.80428415
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89906729 eV

  energy without entropy =      -13.88943772  energy(sigma->0) =      -13.89585744
  exchange ACFDT corr.  =        -0.00971765  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7276
    SETDIJ:  cpu time      1.2314: real time      1.2369
    TRIAL :  cpu time    279.2331: real time    281.5086
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2013: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    281.3914: real time    283.6802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1846558E-03  (-0.1587361E-03)
 number of electron      15.0000000 magnetization      -0.0000205
 augmentation part       -0.0027342 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22090703
  -Hartree energ DENC   =      -691.37357601
  -exchange      EXHF   =        33.21663067
  -V(xc)+E(xc)   XCENC  =       -83.56261828
  PAW double counting   =    102638.16762301  -102537.21199920
  entropy T*S    EENTRO =        -0.00965673
  eigenvalues    EBANDS =       -34.92797384
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89925195 eV

  energy without entropy =      -13.88959522  energy(sigma->0) =      -13.89603304
  exchange ACFDT corr.  =        -0.00969545  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7278
    SETDIJ:  cpu time      1.2385: real time      1.2437
    TRIAL :  cpu time    277.3145: real time    279.5899
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2009: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    279.4797: real time    281.7674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1141008E-03  (-0.7814843E-04)
 number of electron      15.0000000 magnetization      -0.0000204
 augmentation part       -0.0027198 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22090703
  -Hartree energ DENC   =      -691.44010978
  -exchange      EXHF   =        33.21633626
  -V(xc)+E(xc)   XCENC  =       -83.56272243
  PAW double counting   =    102675.66846426  -102574.71295237
  entropy T*S    EENTRO =        -0.00966581
  eigenvalues    EBANDS =       -34.86101653
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89936605 eV

  energy without entropy =      -13.88970024  energy(sigma->0) =      -13.89614411
  exchange ACFDT corr.  =        -0.00971806  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7280
    SETDIJ:  cpu time      1.2350: real time      1.2405
    TRIAL :  cpu time    278.6069: real time    280.8913
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    280.7697: real time    283.0669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5438431E-04  (-0.3756536E-04)
 number of electron      15.0000000 magnetization      -0.0000203
 augmentation part       -0.0027075 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22090703
  -Hartree energ DENC   =      -691.49893494
  -exchange      EXHF   =        33.21643024
  -V(xc)+E(xc)   XCENC  =       -83.56269803
  PAW double counting   =    102715.23137470  -102614.27594618
  entropy T*S    EENTRO =        -0.00965740
  eigenvalues    EBANDS =       -34.80227170
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89942043 eV

  energy without entropy =      -13.88976303  energy(sigma->0) =      -13.89620130
  exchange ACFDT corr.  =        -0.00972333  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7283
    SETDIJ:  cpu time      1.2401: real time      1.2454
    TRIAL :  cpu time    279.1228: real time    281.3957
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    281.2907: real time    283.5763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2747608E-04  (-0.1824460E-04)
 number of electron      15.0000000 magnetization      -0.0000203
 augmentation part       -0.0026955 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22090703
  -Hartree energ DENC   =      -691.48299940
  -exchange      EXHF   =        33.21654587
  -V(xc)+E(xc)   XCENC  =       -83.56267219
  PAW double counting   =    102754.04379403  -102653.08841503
  entropy T*S    EENTRO =        -0.00964926
  eigenvalues    EBANDS =       -34.81833507
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89944791 eV

  energy without entropy =      -13.88979865  energy(sigma->0) =      -13.89623149
  exchange ACFDT corr.  =        -0.00971207  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7281
    SETDIJ:  cpu time      1.2404: real time      1.2455
    TRIAL :  cpu time    279.5689: real time    281.8443
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    281.7365: real time    284.0242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1204549E-04  (-0.9580701E-05)
 number of electron      15.0000000 magnetization      -0.0000202
 augmentation part       -0.0026832 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22090703
  -Hartree energ DENC   =      -691.46175411
  -exchange      EXHF   =        33.21664859
  -V(xc)+E(xc)   XCENC  =       -83.56264616
  PAW double counting   =    102788.64076476  -102687.68542605
  entropy T*S    EENTRO =        -0.00964955
  eigenvalues    EBANDS =       -34.83968900
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89945996 eV

  energy without entropy =      -13.88981041  energy(sigma->0) =      -13.89624344
  exchange ACFDT corr.  =        -0.00970215  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7280
    SETDIJ:  cpu time      1.2416: real time      1.2469
    TRIAL :  cpu time    279.8952: real time    282.1800
    CORREC:  cpu time      0.0029: real time      0.0030
    EDDIAG:  cpu time    278.4638: real time    280.7361
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    560.5278: real time    565.0978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7678042E-05  (-0.6651738E-05)
 number of electron      15.0000000 magnetization      -0.0000201
 augmentation part       -0.0026712 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22090703
  -Hartree energ DENC   =      -691.47584974
  -exchange      EXHF   =        33.21678915
  -V(xc)+E(xc)   XCENC  =       -83.56261116
  PAW double counting   =    102818.33659405  -102717.38124503
  entropy T*S    EENTRO =        -0.00965378
  eigenvalues    EBANDS =       -34.82574995
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89946763 eV

  energy without entropy =      -13.88981386  energy(sigma->0) =      -13.89624971
  exchange ACFDT corr.  =        -0.00970156  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9625


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7475       2 -69.7939       3 -69.8808       4 -69.7893       5 -69.7504
 
 
 
 E-fermi :   3.2788     XC(G=0):  -5.1226     alpha+bet : -8.9779

 Fermi energy:         3.2788264824

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8734      1.00000
      2      -9.9546      1.00000
      3      -8.5749      1.00000
      4      -6.7147      1.00000
      5      -4.3309      1.00000
      6      -1.5558      1.00000
      7       1.6179      1.00000
      8       4.6201     -0.00000
      9       5.3833     -0.00000
     10       7.9156     -0.00000
     11       7.9784     -0.00000
     12      11.8860      0.00000
     13      12.1787      0.00000
     14      16.0833      0.00000
     15      16.0952      0.00000
     16      16.1295      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5729      1.00000
      2      -9.6538      1.00000
      3      -8.2728      1.00000
      4      -6.4100      1.00000
      5      -4.0194      1.00000
      6      -1.2516      1.00000
      7       1.9267      1.00000
      8       4.8837     -0.00000
      9       5.6346     -0.00000
     10       8.1569     -0.00000
     11       8.2157     -0.00000
     12      12.0256      0.00000
     13      12.2835      0.00000
     14      12.4928      0.00000
     15      13.2626      0.00000
     16      14.0491      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5729      1.00000
      2      -9.6538      1.00000
      3      -8.2728      1.00000
      4      -6.4100      1.00000
      5      -4.0194      1.00000
      6      -1.2516      1.00000
      7       1.9267      1.00000
      8       4.8837     -0.00000
      9       5.6346     -0.00000
     10       8.1569     -0.00000
     11       8.2157     -0.00000
     12      12.0256      0.00000
     13      12.2835      0.00000
     14      12.4928      0.00000
     15      13.2626      0.00000
     16      14.0335      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5729      1.00000
      2      -9.6538      1.00000
      3      -8.2728      1.00000
      4      -6.4100      1.00000
      5      -4.0194      1.00000
      6      -1.2516      1.00000
      7       1.9267      1.00000
      8       4.8837     -0.00000
      9       5.6346     -0.00000
     10       8.1569     -0.00000
     11       8.2157     -0.00000
     12      12.0256      0.00000
     13      12.2835      0.00000
     14      12.4928      0.00000
     15      13.2626      0.00000
     16      14.0633      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6711      1.00000
      2      -8.7510      1.00000
      3      -7.3663      1.00000
      4      -5.4964      1.00000
      5      -3.0881      1.00000
      6      -0.3429      1.00000
      7       2.8190      1.00273
      8       5.6246     -0.00000
      9       6.3724     -0.00000
     10       8.0173     -0.00000
     11       8.7646      0.00000
     12       8.9045      0.00000
     13       9.3324      0.00000
     14      10.0847      0.00000
     15      11.5953      0.00000
     16      12.4087      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6711      1.00000
      2      -8.7510      1.00000
      3      -7.3663      1.00000
      4      -5.4964      1.00000
      5      -3.0881      1.00000
      6      -0.3429      1.00000
      7       2.8190      1.00273
      8       5.6246     -0.00000
      9       6.3724     -0.00000
     10       8.0173     -0.00000
     11       8.7646      0.00000
     12       8.9045      0.00000
     13       9.3324      0.00000
     14      10.0847      0.00000
     15      11.5953      0.00000
     16      12.5212      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6711      1.00000
      2      -8.7510      1.00000
      3      -7.3663      1.00000
      4      -5.4964      1.00000
      5      -3.0881      1.00000
      6      -0.3429      1.00000
      7       2.8190      1.00273
      8       5.6246     -0.00000
      9       6.3724     -0.00000
     10       8.0173     -0.00000
     11       8.7646      0.00000
     12       8.9045      0.00000
     13       9.3324      0.00000
     14      10.0847      0.00000
     15      11.5953      0.00000
     16      12.6657      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1660      1.00000
      2      -7.2442      1.00000
      3      -5.8539      1.00000
      4      -3.9764      1.00000
      5      -1.5560      1.00000
      6       1.1235      1.00000
      7       3.5728     -0.02872
      8       4.4358     -0.00000
      9       5.0307     -0.00000
     10       6.0923     -0.00000
     11       7.0836     -0.00000
     12       7.6607     -0.00000
     13       7.8424     -0.00000
     14       9.7548      0.00000
     15      10.1261      0.00000
     16      10.3626      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1660      1.00000
      2      -7.2442      1.00000
      3      -5.8539      1.00000
      4      -3.9764      1.00000
      5      -1.5560      1.00000
      6       1.1235      1.00000
      7       3.5728     -0.02872
      8       4.4358     -0.00000
      9       5.0307     -0.00000
     10       6.0923     -0.00000
     11       7.0836     -0.00000
     12       7.6607     -0.00000
     13       7.8424     -0.00000
     14       9.7548      0.00000
     15      10.1261      0.00000
     16      10.3626      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1660      1.00000
      2      -7.2442      1.00000
      3      -5.8539      1.00000
      4      -3.9764      1.00000
      5      -1.5560      1.00000
      6       1.1235      1.00000
      7       3.5728     -0.02872
      8       4.4358     -0.00000
      9       5.0307     -0.00000
     10       6.0923     -0.00000
     11       7.0836     -0.00000
     12       7.6607     -0.00000
     13       7.8424     -0.00000
     14       9.7548      0.00000
     15      10.1261      0.00000
     16      10.3626      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0518      1.00000
      2      -5.1295      1.00000
      3      -3.7378      1.00000
      4      -1.8788      1.00000
      5      -0.1099      1.00000
      6       0.3567      1.00000
      7       1.2174      1.00000
      8       2.4751      1.00000
      9       3.3997      0.07677
     10       4.2235     -0.00000
     11       6.2333     -0.00000
     12       6.5695     -0.00000
     13       8.6013     -0.00000
     14       9.0262      0.00000
     15       9.3931      0.00000
     16      10.5248      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0518      1.00000
      2      -5.1295      1.00000
      3      -3.7378      1.00000
      4      -1.8788      1.00000
      5      -0.1099      1.00000
      6       0.3567      1.00000
      7       1.2174      1.00000
      8       2.4751      1.00000
      9       3.3997      0.07676
     10       4.2235     -0.00000
     11       6.2333     -0.00000
     12       6.5695     -0.00000
     13       8.6013     -0.00000
     14       9.0262      0.00000
     15       9.3931      0.00000
     16      10.5237      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0518      1.00000
      2      -5.1295      1.00000
      3      -3.7378      1.00000
      4      -1.8788      1.00000
      5      -0.1099      1.00000
      6       0.3567      1.00000
      7       1.2174      1.00000
      8       2.4751      1.00000
      9       3.3997      0.07676
     10       4.2235     -0.00000
     11       6.2333     -0.00000
     12       6.5695     -0.00000
     13       8.6013     -0.00000
     14       9.0262      0.00000
     15       9.3931      0.00000
     16      10.5224      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3424      1.00000
      2      -3.3093      1.00000
      3      -2.4251      1.00000
      4      -2.4116      1.00000
      5      -1.2752      1.00000
      6      -0.8704      1.00000
      7       0.6703      1.00000
      8       1.3785      1.00000
      9       3.3889      0.10243
     10       3.4963     -0.03223
     11       5.7078     -0.00000
     12       6.0365     -0.00000
     13       8.3856     -0.00000
     14       8.8627      0.00000
     15      10.2819      0.00000
     16      10.5623      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3424      1.00000
      2      -3.3093      1.00000
      3      -2.4251      1.00000
      4      -2.4116      1.00000
      5      -1.2752      1.00000
      6      -0.8704      1.00000
      7       0.6703      1.00000
      8       1.3785      1.00000
      9       3.3889      0.10243
     10       3.4963     -0.03223
     11       5.7078     -0.00000
     12       6.0365     -0.00000
     13       8.3856     -0.00000
     14       8.8627      0.00000
     15      10.2813      0.00000
     16      10.5617      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3424      1.00000
      2      -3.3093      1.00000
      3      -2.4251      1.00000
      4      -2.4116      1.00000
      5      -1.2752      1.00000
      6      -0.8704      1.00000
      7       0.6703      1.00000
      8       1.3785      1.00000
      9       3.3889      0.10243
     10       3.4963     -0.03223
     11       5.7078     -0.00000
     12       6.0365     -0.00000
     13       8.3856     -0.00000
     14       8.8627      0.00000
     15      10.2813      0.00000
     16      10.5619      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9718      1.00000
      2      -9.0520      1.00000
      3      -7.6685      1.00000
      4      -5.8009      1.00000
      5      -3.3979      1.00000
      6      -0.6448      1.00000
      7       2.5291      1.00000
      8       5.3954     -0.00000
      9       6.1325     -0.00000
     10       8.6059     -0.00000
     11       8.6266     -0.00000
     12      10.4978      0.00000
     13      10.5493      0.00000
     14      11.0411      0.00000
     15      11.2013      0.00000
     16      12.0614      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9718      1.00000
      2      -9.0520      1.00000
      3      -7.6685      1.00000
      4      -5.8009      1.00000
      5      -3.3979      1.00000
      6      -0.6448      1.00000
      7       2.5291      1.00000
      8       5.3954     -0.00000
      9       6.1325     -0.00000
     10       8.6059     -0.00000
     11       8.6266     -0.00000
     12      10.4978      0.00000
     13      10.5493      0.00000
     14      11.0410      0.00000
     15      11.2013      0.00000
     16      12.0657      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9718      1.00000
      2      -9.0520      1.00000
      3      -7.6685      1.00000
      4      -5.8009      1.00000
      5      -3.3979      1.00000
      6      -0.6448      1.00000
      7       2.5291      1.00000
      8       5.3954     -0.00000
      9       6.1325     -0.00000
     10       8.6059     -0.00000
     11       8.6266     -0.00000
     12      10.4978      0.00000
     13      10.5493      0.00000
     14      11.0411      0.00000
     15      11.2013      0.00000
     16      12.0621      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.8472      1.00000
      3      -6.4591      1.00000
      4      -4.5837      1.00000
      5      -2.1640      1.00000
      6       0.5532      1.00000
      7       3.6347     -0.01515
      8       5.8631     -0.00000
      9       6.7051     -0.00000
     10       7.0618     -0.00000
     11       7.2050     -0.00000
     12       8.2354     -0.00000
     13       8.8147      0.00000
     14       9.3999      0.00000
     15       9.7892      0.00000
     16       9.9678      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.8472      1.00000
      3      -6.4591      1.00000
      4      -4.5837      1.00000
      5      -2.1640      1.00000
      6       0.5532      1.00000
      7       3.6347     -0.01515
      8       5.8631     -0.00000
      9       6.7051     -0.00000
     10       7.0618     -0.00000
     11       7.2050     -0.00000
     12       8.2354     -0.00000
     13       8.8147      0.00000
     14       9.3994      0.00000
     15       9.7853      0.00000
     16       9.9665      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.8472      1.00000
      3      -6.4591      1.00000
      4      -4.5837      1.00000
      5      -2.1640      1.00000
      6       0.5532      1.00000
      7       3.6347     -0.01515
      8       5.8631     -0.00000
      9       6.7051     -0.00000
     10       7.0618     -0.00000
     11       7.2050     -0.00000
     12       8.2354     -0.00000
     13       8.8148      0.00000
     14       9.4006      0.00000
     15       9.7884      0.00000
     16       9.9524      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.8472      1.00000
      3      -6.4591      1.00000
      4      -4.5837      1.00000
      5      -2.1640      1.00000
      6       0.5532      1.00000
      7       3.6347     -0.01515
      8       5.8631     -0.00000
      9       6.7051     -0.00000
     10       7.0618     -0.00000
     11       7.2050     -0.00000
     12       8.2354     -0.00000
     13       8.8147      0.00000
     14       9.3989      0.00000
     15       9.7871      0.00000
     16       9.9673      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.8472      1.00000
      3      -6.4591      1.00000
      4      -4.5837      1.00000
      5      -2.1640      1.00000
      6       0.5532      1.00000
      7       3.6347     -0.01515
      8       5.8631     -0.00000
      9       6.7051     -0.00000
     10       7.0618     -0.00000
     11       7.2050     -0.00000
     12       8.2354     -0.00000
     13       8.8147      0.00000
     14       9.3990      0.00000
     15       9.7897      0.00000
     16       9.9530      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.8472      1.00000
      3      -6.4591      1.00000
      4      -4.5837      1.00000
      5      -2.1640      1.00000
      6       0.5532      1.00000
      7       3.6347     -0.01515
      8       5.8631     -0.00000
      9       6.7051     -0.00000
     10       7.0618     -0.00000
     11       7.2050     -0.00000
     12       8.2354     -0.00000
     13       8.8149      0.00000
     14       9.3991      0.00000
     15       9.7864      0.00000
     16       9.9277      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9583      1.00000
      2      -6.0359      1.00000
      3      -4.6435      1.00000
      4      -2.7670      1.00000
      5      -0.3769      1.00000
      6       1.8241      1.00000
      7       2.4657      1.00000
      8       3.2393      0.66275
      9       4.4419     -0.00000
     10       5.4927     -0.00000
     11       6.1402     -0.00000
     12       7.4829     -0.00000
     13       8.0962     -0.00000
     14       8.3918     -0.00000
     15       8.7026     -0.00000
     16       8.9266      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9583      1.00000
      2      -6.0359      1.00000
      3      -4.6435      1.00000
      4      -2.7670      1.00000
      5      -0.3769      1.00000
      6       1.8241      1.00000
      7       2.4657      1.00000
      8       3.2393      0.66274
      9       4.4419     -0.00000
     10       5.4927     -0.00000
     11       6.1402     -0.00000
     12       7.4829     -0.00000
     13       8.0962     -0.00000
     14       8.3918     -0.00000
     15       8.7026     -0.00000
     16       8.9266      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9583      1.00000
      2      -6.0359      1.00000
      3      -4.6435      1.00000
      4      -2.7670      1.00000
      5      -0.3769      1.00000
      6       1.8241      1.00000
      7       2.4657      1.00000
      8       3.2393      0.66274
      9       4.4419     -0.00000
     10       5.4927     -0.00000
     11       6.1402     -0.00000
     12       7.4829     -0.00000
     13       8.0962     -0.00000
     14       8.3918     -0.00000
     15       8.7026     -0.00000
     16       8.9266      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9583      1.00000
      2      -6.0359      1.00000
      3      -4.6435      1.00000
      4      -2.7670      1.00000
      5      -0.3769      1.00000
      6       1.8241      1.00000
      7       2.4657      1.00000
      8       3.2393      0.66275
      9       4.4419     -0.00000
     10       5.4927     -0.00000
     11       6.1402     -0.00000
     12       7.4829     -0.00000
     13       8.0962     -0.00000
     14       8.3918     -0.00000
     15       8.7026     -0.00000
     16       8.9266      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9583      1.00000
      2      -6.0359      1.00000
      3      -4.6435      1.00000
      4      -2.7670      1.00000
      5      -0.3769      1.00000
      6       1.8241      1.00000
      7       2.4657      1.00000
      8       3.2393      0.66274
      9       4.4419     -0.00000
     10       5.4927     -0.00000
     11       6.1402     -0.00000
     12       7.4829     -0.00000
     13       8.0962     -0.00000
     14       8.3918     -0.00000
     15       8.7026     -0.00000
     16       8.9266      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9583      1.00000
      2      -6.0359      1.00000
      3      -4.6435      1.00000
      4      -2.7670      1.00000
      5      -0.3769      1.00000
      6       1.8241      1.00000
      7       2.4657      1.00000
      8       3.2393      0.66274
      9       4.4419     -0.00000
     10       5.4927     -0.00000
     11       6.1402     -0.00000
     12       7.4829     -0.00000
     13       8.0962     -0.00000
     14       8.3918     -0.00000
     15       8.7026     -0.00000
     16       8.9266      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5351      1.00000
      2      -3.6172      1.00000
      3      -2.2421      1.00000
      4      -1.5158      1.00000
      5      -0.7513      1.00000
      6      -0.3461      1.00000
      7       0.9002      1.00000
      8       2.2963      1.00000
      9       2.8502      1.00495
     10       4.7180     -0.00000
     11       5.0756     -0.00000
     12       6.9262     -0.00000
     13       7.4674     -0.00000
     14       7.7800     -0.00000
     15       8.4290     -0.00000
     16       9.3330      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5351      1.00000
      2      -3.6172      1.00000
      3      -2.2421      1.00000
      4      -1.5158      1.00000
      5      -0.7513      1.00000
      6      -0.3461      1.00000
      7       0.9002      1.00000
      8       2.2963      1.00000
      9       2.8502      1.00495
     10       4.7180     -0.00000
     11       5.0756     -0.00000
     12       6.9262     -0.00000
     13       7.4674     -0.00000
     14       7.7800     -0.00000
     15       8.4290     -0.00000
     16       9.3337      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5351      1.00000
      2      -3.6172      1.00000
      3      -2.2421      1.00000
      4      -1.5158      1.00000
      5      -0.7513      1.00000
      6      -0.3461      1.00000
      7       0.9002      1.00000
      8       2.2963      1.00000
      9       2.8502      1.00495
     10       4.7180     -0.00000
     11       5.0756     -0.00000
     12       6.9262     -0.00000
     13       7.4674     -0.00000
     14       7.7800     -0.00000
     15       8.4290     -0.00000
     16       9.3324      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5351      1.00000
      2      -3.6172      1.00000
      3      -2.2421      1.00000
      4      -1.5158      1.00000
      5      -0.7513      1.00000
      6      -0.3461      1.00000
      7       0.9002      1.00000
      8       2.2963      1.00000
      9       2.8502      1.00495
     10       4.7180     -0.00000
     11       5.0756     -0.00000
     12       6.9262     -0.00000
     13       7.4674     -0.00000
     14       7.7800     -0.00000
     15       8.4290     -0.00000
     16       9.3324      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5351      1.00000
      2      -3.6172      1.00000
      3      -2.2421      1.00000
      4      -1.5158      1.00000
      5      -0.7513      1.00000
      6      -0.3461      1.00000
      7       0.9002      1.00000
      8       2.2963      1.00000
      9       2.8502      1.00495
     10       4.7180     -0.00000
     11       5.0756     -0.00000
     12       6.9262     -0.00000
     13       7.4674     -0.00000
     14       7.7800     -0.00000
     15       8.4290     -0.00000
     16       9.3407      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5351      1.00000
      2      -3.6172      1.00000
      3      -2.2421      1.00000
      4      -1.5158      1.00000
      5      -0.7513      1.00000
      6      -0.3461      1.00000
      7       0.9002      1.00000
      8       2.2963      1.00000
      9       2.8502      1.00495
     10       4.7180     -0.00000
     11       5.0756     -0.00000
     12       6.9262     -0.00000
     13       7.4674     -0.00000
     14       7.7800     -0.00000
     15       8.4290     -0.00000
     16       9.3325      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2597      1.00000
      2      -6.3376      1.00000
      3      -4.9461      1.00000
      4      -3.0672      1.00000
      5      -0.6541      1.00000
      6       1.9735      1.00000
      7       4.2755     -0.00000
      8       4.6950     -0.00000
      9       5.3100     -0.00000
     10       5.5836     -0.00000
     11       6.0993     -0.00000
     12       6.6034     -0.00000
     13       7.1317     -0.00000
     14       7.8361     -0.00000
     15       8.4071     -0.00000
     16       8.6858     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2597      1.00000
      2      -6.3376      1.00000
      3      -4.9461      1.00000
      4      -3.0672      1.00000
      5      -0.6541      1.00000
      6       1.9735      1.00000
      7       4.2755     -0.00000
      8       4.6950     -0.00000
      9       5.3100     -0.00000
     10       5.5836     -0.00000
     11       6.0993     -0.00000
     12       6.6034     -0.00000
     13       7.1317     -0.00000
     14       7.8361     -0.00000
     15       8.4071     -0.00000
     16       8.6996     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2597      1.00000
      2      -6.3376      1.00000
      3      -4.9461      1.00000
      4      -3.0672      1.00000
      5      -0.6541      1.00000
      6       1.9735      1.00000
      7       4.2755     -0.00000
      8       4.6950     -0.00000
      9       5.3100     -0.00000
     10       5.5836     -0.00000
     11       6.0993     -0.00000
     12       6.6034     -0.00000
     13       7.1317     -0.00000
     14       7.8361     -0.00000
     15       8.4073     -0.00000
     16       8.6836     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1383      1.00000
      2      -4.2186      1.00000
      3      -2.8331      1.00000
      4      -0.9853      1.00000
      5       0.7846      1.00000
      6       1.2225      1.00000
      7       2.0677      1.00000
      8       3.2408      0.65584
      9       3.7251     -0.00346
     10       4.2753     -0.00000
     11       4.7123     -0.00000
     12       5.1778     -0.00000
     13       6.2417     -0.00000
     14       7.2560     -0.00000
     15       7.5902     -0.00000
     16       7.9782     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1383      1.00000
      2      -4.2186      1.00000
      3      -2.8331      1.00000
      4      -0.9853      1.00000
      5       0.7846      1.00000
      6       1.2225      1.00000
      7       2.0677      1.00000
      8       3.2408      0.65583
      9       3.7251     -0.00346
     10       4.2753     -0.00000
     11       4.7123     -0.00000
     12       5.1778     -0.00000
     13       6.2417     -0.00000
     14       7.2560     -0.00000
     15       7.5902     -0.00000
     16       7.9782     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1383      1.00000
      2      -4.2186      1.00000
      3      -2.8331      1.00000
      4      -0.9853      1.00000
      5       0.7846      1.00000
      6       1.2225      1.00000
      7       2.0677      1.00000
      8       3.2408      0.65583
      9       3.7251     -0.00346
     10       4.2753     -0.00000
     11       4.7123     -0.00000
     12       5.1778     -0.00000
     13       6.2417     -0.00000
     14       7.2560     -0.00000
     15       7.5902     -0.00000
     16       7.9782     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1383      1.00000
      2      -4.2186      1.00000
      3      -2.8331      1.00000
      4      -0.9853      1.00000
      5       0.7846      1.00000
      6       1.2225      1.00000
      7       2.0677      1.00000
      8       3.2408      0.65584
      9       3.7251     -0.00346
     10       4.2753     -0.00000
     11       4.7123     -0.00000
     12       5.1778     -0.00000
     13       6.2417     -0.00000
     14       7.2560     -0.00000
     15       7.5902     -0.00000
     16       7.9782     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1383      1.00000
      2      -4.2186      1.00000
      3      -2.8331      1.00000
      4      -0.9853      1.00000
      5       0.7846      1.00000
      6       1.2225      1.00000
      7       2.0677      1.00000
      8       3.2408      0.65583
      9       3.7251     -0.00346
     10       4.2753     -0.00000
     11       4.7123     -0.00000
     12       5.1778     -0.00000
     13       6.2417     -0.00000
     14       7.2560     -0.00000
     15       7.5902     -0.00000
     16       7.9782     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1383      1.00000
      2      -4.2186      1.00000
      3      -2.8331      1.00000
      4      -0.9853      1.00000
      5       0.7846      1.00000
      6       1.2225      1.00000
      7       2.0677      1.00000
      8       3.2408      0.65584
      9       3.7251     -0.00346
     10       4.2753     -0.00000
     11       4.7123     -0.00000
     12       5.1778     -0.00000
     13       6.2417     -0.00000
     14       7.2560     -0.00000
     15       7.5902     -0.00000
     16       7.9782     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4260      1.00000
      2      -2.3886      1.00000
      3      -1.5155      1.00000
      4      -1.5025      1.00000
      5      -0.3914      1.00000
      6       0.0121      1.00000
      7       1.5296      1.00000
      8       2.2166      1.00000
      9       3.3721      0.14389
     10       3.6916     -0.00645
     11       4.4174     -0.00000
     12       5.1244     -0.00000
     13       6.0886     -0.00000
     14       6.6779     -0.00000
     15       6.9346     -0.00000
     16       7.6702     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4260      1.00000
      2      -2.3886      1.00000
      3      -1.5155      1.00000
      4      -1.5025      1.00000
      5      -0.3914      1.00000
      6       0.0121      1.00000
      7       1.5296      1.00000
      8       2.2166      1.00000
      9       3.3721      0.14389
     10       3.6916     -0.00645
     11       4.4174     -0.00000
     12       5.1244     -0.00000
     13       6.0886     -0.00000
     14       6.6779     -0.00000
     15       6.9346     -0.00000
     16       7.6702     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4260      1.00000
      2      -2.3886      1.00000
      3      -1.5155      1.00000
      4      -1.5025      1.00000
      5      -0.3914      1.00000
      6       0.0121      1.00000
      7       1.5296      1.00000
      8       2.2166      1.00000
      9       3.3721      0.14389
     10       3.6916     -0.00645
     11       4.4174     -0.00000
     12       5.1244     -0.00000
     13       6.0886     -0.00000
     14       6.6779     -0.00000
     15       6.9346     -0.00000
     16       7.6702     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7041      1.00000
      2      -1.8010      1.00000
      3      -0.4699      1.00000
      4       0.2740      1.00000
      5       0.3245      1.00000
      6       0.9279      1.00000
      7       1.1271      1.00000
      8       1.4141      1.00000
      9       2.5574      1.00000
     10       2.5678      1.00000
     11       4.4232     -0.00000
     12       4.4563     -0.00000
     13       5.0728     -0.00000
     14       6.4647     -0.00000
     15       6.9656     -0.00000
     16       6.9890     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7041      1.00000
      2      -1.8010      1.00000
      3      -0.4699      1.00000
      4       0.2740      1.00000
      5       0.3245      1.00000
      6       0.9279      1.00000
      7       1.1271      1.00000
      8       1.4141      1.00000
      9       2.5574      1.00000
     10       2.5678      1.00000
     11       4.4232     -0.00000
     12       4.4563     -0.00000
     13       5.0728     -0.00000
     14       6.4647     -0.00000
     15       6.9656     -0.00000
     16       6.9890     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7041      1.00000
      2      -1.8010      1.00000
      3      -0.4699      1.00000
      4       0.2740      1.00000
      5       0.3245      1.00000
      6       0.9279      1.00000
      7       1.1271      1.00000
      8       1.4141      1.00000
      9       2.5574      1.00000
     10       2.5678      1.00000
     11       4.4232     -0.00000
     12       4.4563     -0.00000
     13       5.0728     -0.00000
     14       6.4647     -0.00000
     15       6.9656     -0.00000
     16       6.9890     -0.00000
 Fermi energy:         3.2788264824

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8734      1.00000
      2      -9.9546      1.00000
      3      -8.5749      1.00000
      4      -6.7147      1.00000
      5      -4.3309      1.00000
      6      -1.5558      1.00000
      7       1.6179      1.00000
      8       4.6200     -0.00000
      9       5.3833     -0.00000
     10       7.9156     -0.00000
     11       7.9784     -0.00000
     12      11.8860      0.00000
     13      12.1787      0.00000
     14      16.0846      0.00000
     15      16.0895      0.00000
     16      16.2154      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5729      1.00000
      2      -9.6538      1.00000
      3      -8.2728      1.00000
      4      -6.4100      1.00000
      5      -4.0194      1.00000
      6      -1.2516      1.00000
      7       1.9267      1.00000
      8       4.8837     -0.00000
      9       5.6346     -0.00000
     10       8.1569     -0.00000
     11       8.2157     -0.00000
     12      12.0256      0.00000
     13      12.2835      0.00000
     14      12.4928      0.00000
     15      13.2626      0.00000
     16      14.1602      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5729      1.00000
      2      -9.6538      1.00000
      3      -8.2728      1.00000
      4      -6.4100      1.00000
      5      -4.0194      1.00000
      6      -1.2516      1.00000
      7       1.9267      1.00000
      8       4.8837     -0.00000
      9       5.6346     -0.00000
     10       8.1569     -0.00000
     11       8.2157     -0.00000
     12      12.0256      0.00000
     13      12.2835      0.00000
     14      12.4928      0.00000
     15      13.2626      0.00000
     16      14.0332      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5729      1.00000
      2      -9.6538      1.00000
      3      -8.2728      1.00000
      4      -6.4100      1.00000
      5      -4.0194      1.00000
      6      -1.2516      1.00000
      7       1.9267      1.00000
      8       4.8837     -0.00000
      9       5.6346     -0.00000
     10       8.1569     -0.00000
     11       8.2157     -0.00000
     12      12.0256      0.00000
     13      12.2835      0.00000
     14      12.4928      0.00000
     15      13.2626      0.00000
     16      14.1084      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6712      1.00000
      2      -8.7510      1.00000
      3      -7.3663      1.00000
      4      -5.4964      1.00000
      5      -3.0881      1.00000
      6      -0.3429      1.00000
      7       2.8190      1.00273
      8       5.6246     -0.00000
      9       6.3724     -0.00000
     10       8.0173     -0.00000
     11       8.7646      0.00000
     12       8.9045      0.00000
     13       9.3324      0.00000
     14      10.0846      0.00000
     15      11.5953      0.00000
     16      12.4169      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6712      1.00000
      2      -8.7510      1.00000
      3      -7.3663      1.00000
      4      -5.4964      1.00000
      5      -3.0881      1.00000
      6      -0.3429      1.00000
      7       2.8190      1.00273
      8       5.6246     -0.00000
      9       6.3724     -0.00000
     10       8.0173     -0.00000
     11       8.7646      0.00000
     12       8.9045      0.00000
     13       9.3324      0.00000
     14      10.0846      0.00000
     15      11.5953      0.00000
     16      12.6689      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6712      1.00000
      2      -8.7510      1.00000
      3      -7.3663      1.00000
      4      -5.4964      1.00000
      5      -3.0881      1.00000
      6      -0.3429      1.00000
      7       2.8190      1.00273
      8       5.6246     -0.00000
      9       6.3724     -0.00000
     10       8.0173     -0.00000
     11       8.7646      0.00000
     12       8.9045      0.00000
     13       9.3324      0.00000
     14      10.0846      0.00000
     15      11.5953      0.00000
     16      12.4071      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1660      1.00000
      2      -7.2442      1.00000
      3      -5.8539      1.00000
      4      -3.9764      1.00000
      5      -1.5560      1.00000
      6       1.1235      1.00000
      7       3.5728     -0.02872
      8       4.4358     -0.00000
      9       5.0307     -0.00000
     10       6.0922     -0.00000
     11       7.0836     -0.00000
     12       7.6607     -0.00000
     13       7.8424     -0.00000
     14       9.7548      0.00000
     15      10.1261      0.00000
     16      10.3626      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1660      1.00000
      2      -7.2442      1.00000
      3      -5.8539      1.00000
      4      -3.9764      1.00000
      5      -1.5560      1.00000
      6       1.1235      1.00000
      7       3.5728     -0.02872
      8       4.4358     -0.00000
      9       5.0307     -0.00000
     10       6.0922     -0.00000
     11       7.0836     -0.00000
     12       7.6607     -0.00000
     13       7.8424     -0.00000
     14       9.7548      0.00000
     15      10.1261      0.00000
     16      10.3626      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1660      1.00000
      2      -7.2442      1.00000
      3      -5.8539      1.00000
      4      -3.9764      1.00000
      5      -1.5560      1.00000
      6       1.1235      1.00000
      7       3.5728     -0.02872
      8       4.4358     -0.00000
      9       5.0307     -0.00000
     10       6.0922     -0.00000
     11       7.0836     -0.00000
     12       7.6607     -0.00000
     13       7.8424     -0.00000
     14       9.7548      0.00000
     15      10.1261      0.00000
     16      10.3626      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0518      1.00000
      2      -5.1295      1.00000
      3      -3.7378      1.00000
      4      -1.8788      1.00000
      5      -0.1099      1.00000
      6       0.3567      1.00000
      7       1.2173      1.00000
      8       2.4751      1.00000
      9       3.3997      0.07679
     10       4.2235     -0.00000
     11       6.2333     -0.00000
     12       6.5695     -0.00000
     13       8.6013     -0.00000
     14       9.0262      0.00000
     15       9.3931      0.00000
     16      10.5194      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0518      1.00000
      2      -5.1295      1.00000
      3      -3.7378      1.00000
      4      -1.8788      1.00000
      5      -0.1099      1.00000
      6       0.3567      1.00000
      7       1.2173      1.00000
      8       2.4751      1.00000
      9       3.3997      0.07679
     10       4.2235     -0.00000
     11       6.2333     -0.00000
     12       6.5695     -0.00000
     13       8.6013     -0.00000
     14       9.0262      0.00000
     15       9.3931      0.00000
     16      10.5241      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0518      1.00000
      2      -5.1295      1.00000
      3      -3.7378      1.00000
      4      -1.8788      1.00000
      5      -0.1099      1.00000
      6       0.3567      1.00000
      7       1.2173      1.00000
      8       2.4751      1.00000
      9       3.3997      0.07679
     10       4.2235     -0.00000
     11       6.2333     -0.00000
     12       6.5695     -0.00000
     13       8.6013     -0.00000
     14       9.0262      0.00000
     15       9.3931      0.00000
     16      10.5191      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3425      1.00000
      2      -3.3093      1.00000
      3      -2.4251      1.00000
      4      -2.4116      1.00000
      5      -1.2752      1.00000
      6      -0.8705      1.00000
      7       0.6703      1.00000
      8       1.3785      1.00000
      9       3.3889      0.10245
     10       3.4963     -0.03223
     11       5.7078     -0.00000
     12       6.0365     -0.00000
     13       8.3856     -0.00000
     14       8.8627      0.00000
     15      10.2815      0.00000
     16      10.5638      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3425      1.00000
      2      -3.3093      1.00000
      3      -2.4251      1.00000
      4      -2.4116      1.00000
      5      -1.2752      1.00000
      6      -0.8705      1.00000
      7       0.6703      1.00000
      8       1.3785      1.00000
      9       3.3889      0.10245
     10       3.4963     -0.03223
     11       5.7078     -0.00000
     12       6.0365     -0.00000
     13       8.3856     -0.00000
     14       8.8627      0.00000
     15      10.2813      0.00000
     16      10.5616      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3425      1.00000
      2      -3.3093      1.00000
      3      -2.4251      1.00000
      4      -2.4116      1.00000
      5      -1.2752      1.00000
      6      -0.8705      1.00000
      7       0.6703      1.00000
      8       1.3785      1.00000
      9       3.3889      0.10245
     10       3.4963     -0.03223
     11       5.7078     -0.00000
     12       6.0365     -0.00000
     13       8.3856     -0.00000
     14       8.8627      0.00000
     15      10.2813      0.00000
     16      10.5616      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9718      1.00000
      2      -9.0520      1.00000
      3      -7.6685      1.00000
      4      -5.8009      1.00000
      5      -3.3979      1.00000
      6      -0.6449      1.00000
      7       2.5291      1.00000
      8       5.3954     -0.00000
      9       6.1325     -0.00000
     10       8.6059     -0.00000
     11       8.6266     -0.00000
     12      10.4978      0.00000
     13      10.5493      0.00000
     14      11.0410      0.00000
     15      11.2013      0.00000
     16      12.0625      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9718      1.00000
      2      -9.0520      1.00000
      3      -7.6685      1.00000
      4      -5.8009      1.00000
      5      -3.3979      1.00000
      6      -0.6449      1.00000
      7       2.5291      1.00000
      8       5.3954     -0.00000
      9       6.1325     -0.00000
     10       8.6059     -0.00000
     11       8.6266     -0.00000
     12      10.4978      0.00000
     13      10.5493      0.00000
     14      11.0410      0.00000
     15      11.2013      0.00000
     16      12.0610      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9718      1.00000
      2      -9.0520      1.00000
      3      -7.6685      1.00000
      4      -5.8009      1.00000
      5      -3.3979      1.00000
      6      -0.6449      1.00000
      7       2.5291      1.00000
      8       5.3954     -0.00000
      9       6.1325     -0.00000
     10       8.6059     -0.00000
     11       8.6266     -0.00000
     12      10.4978      0.00000
     13      10.5493      0.00000
     14      11.0410      0.00000
     15      11.2013      0.00000
     16      12.0667      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.8472      1.00000
      3      -6.4591      1.00000
      4      -4.5837      1.00000
      5      -2.1640      1.00000
      6       0.5532      1.00000
      7       3.6347     -0.01515
      8       5.8631     -0.00000
      9       6.7051     -0.00000
     10       7.0618     -0.00000
     11       7.2050     -0.00000
     12       8.2354     -0.00000
     13       8.8147      0.00000
     14       9.3990      0.00000
     15       9.7878      0.00000
     16       9.9628      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.8472      1.00000
      3      -6.4591      1.00000
      4      -4.5837      1.00000
      5      -2.1640      1.00000
      6       0.5532      1.00000
      7       3.6347     -0.01515
      8       5.8631     -0.00000
      9       6.7051     -0.00000
     10       7.0618     -0.00000
     11       7.2050     -0.00000
     12       8.2354     -0.00000
     13       8.8147      0.00000
     14       9.3989      0.00000
     15       9.7897      0.00000
     16       9.9631      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.8472      1.00000
      3      -6.4591      1.00000
      4      -4.5837      1.00000
      5      -2.1640      1.00000
      6       0.5532      1.00000
      7       3.6347     -0.01515
      8       5.8631     -0.00000
      9       6.7051     -0.00000
     10       7.0618     -0.00000
     11       7.2050     -0.00000
     12       8.2354     -0.00000
     13       8.8147      0.00000
     14       9.4009      0.00000
     15       9.7896      0.00000
     16       9.9631      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.8472      1.00000
      3      -6.4591      1.00000
      4      -4.5837      1.00000
      5      -2.1640      1.00000
      6       0.5532      1.00000
      7       3.6347     -0.01515
      8       5.8631     -0.00000
      9       6.7051     -0.00000
     10       7.0618     -0.00000
     11       7.2050     -0.00000
     12       8.2354     -0.00000
     13       8.8147      0.00000
     14       9.3994      0.00000
     15       9.7892      0.00000
     16       9.9673      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.8472      1.00000
      3      -6.4591      1.00000
      4      -4.5837      1.00000
      5      -2.1640      1.00000
      6       0.5532      1.00000
      7       3.6347     -0.01515
      8       5.8631     -0.00000
      9       6.7051     -0.00000
     10       7.0618     -0.00000
     11       7.2050     -0.00000
     12       8.2354     -0.00000
     13       8.8147      0.00000
     14       9.3989      0.00000
     15       9.7848      0.00000
     16       9.9647      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.8472      1.00000
      3      -6.4591      1.00000
      4      -4.5837      1.00000
      5      -2.1640      1.00000
      6       0.5532      1.00000
      7       3.6347     -0.01515
      8       5.8631     -0.00000
      9       6.7051     -0.00000
     10       7.0618     -0.00000
     11       7.2050     -0.00000
     12       8.2354     -0.00000
     13       8.8147      0.00000
     14       9.3989      0.00000
     15       9.7922      0.00000
     16       9.9589      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9583      1.00000
      2      -6.0359      1.00000
      3      -4.6436      1.00000
      4      -2.7671      1.00000
      5      -0.3770      1.00000
      6       1.8241      1.00000
      7       2.4657      1.00000
      8       3.2393      0.66280
      9       4.4419     -0.00000
     10       5.4927     -0.00000
     11       6.1402     -0.00000
     12       7.4829     -0.00000
     13       8.0962     -0.00000
     14       8.3918     -0.00000
     15       8.7026     -0.00000
     16       8.9265      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9583      1.00000
      2      -6.0359      1.00000
      3      -4.6436      1.00000
      4      -2.7671      1.00000
      5      -0.3770      1.00000
      6       1.8241      1.00000
      7       2.4657      1.00000
      8       3.2393      0.66282
      9       4.4419     -0.00000
     10       5.4927     -0.00000
     11       6.1402     -0.00000
     12       7.4829     -0.00000
     13       8.0962     -0.00000
     14       8.3918     -0.00000
     15       8.7026     -0.00000
     16       8.9266      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9583      1.00000
      2      -6.0359      1.00000
      3      -4.6436      1.00000
      4      -2.7671      1.00000
      5      -0.3770      1.00000
      6       1.8241      1.00000
      7       2.4657      1.00000
      8       3.2393      0.66282
      9       4.4419     -0.00000
     10       5.4927     -0.00000
     11       6.1402     -0.00000
     12       7.4829     -0.00000
     13       8.0962     -0.00000
     14       8.3918     -0.00000
     15       8.7026     -0.00000
     16       8.9266      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9583      1.00000
      2      -6.0359      1.00000
      3      -4.6436      1.00000
      4      -2.7671      1.00000
      5      -0.3770      1.00000
      6       1.8241      1.00000
      7       2.4657      1.00000
      8       3.2393      0.66280
      9       4.4419     -0.00000
     10       5.4927     -0.00000
     11       6.1402     -0.00000
     12       7.4829     -0.00000
     13       8.0962     -0.00000
     14       8.3918     -0.00000
     15       8.7026     -0.00000
     16       8.9265      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9583      1.00000
      2      -6.0359      1.00000
      3      -4.6436      1.00000
      4      -2.7671      1.00000
      5      -0.3770      1.00000
      6       1.8241      1.00000
      7       2.4657      1.00000
      8       3.2393      0.66282
      9       4.4419     -0.00000
     10       5.4927     -0.00000
     11       6.1402     -0.00000
     12       7.4829     -0.00000
     13       8.0962     -0.00000
     14       8.3918     -0.00000
     15       8.7026     -0.00000
     16       8.9266      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9583      1.00000
      2      -6.0359      1.00000
      3      -4.6436      1.00000
      4      -2.7671      1.00000
      5      -0.3770      1.00000
      6       1.8241      1.00000
      7       2.4657      1.00000
      8       3.2393      0.66282
      9       4.4419     -0.00000
     10       5.4927     -0.00000
     11       6.1402     -0.00000
     12       7.4829     -0.00000
     13       8.0962     -0.00000
     14       8.3918     -0.00000
     15       8.7026     -0.00000
     16       8.9265      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5351      1.00000
      2      -3.6172      1.00000
      3      -2.2421      1.00000
      4      -1.5158      1.00000
      5      -0.7513      1.00000
      6      -0.3461      1.00000
      7       0.9002      1.00000
      8       2.2963      1.00000
      9       2.8502      1.00495
     10       4.7180     -0.00000
     11       5.0756     -0.00000
     12       6.9262     -0.00000
     13       7.4674     -0.00000
     14       7.7800     -0.00000
     15       8.4289     -0.00000
     16       9.3326      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5351      1.00000
      2      -3.6172      1.00000
      3      -2.2421      1.00000
      4      -1.5158      1.00000
      5      -0.7513      1.00000
      6      -0.3461      1.00000
      7       0.9002      1.00000
      8       2.2963      1.00000
      9       2.8502      1.00495
     10       4.7180     -0.00000
     11       5.0756     -0.00000
     12       6.9262     -0.00000
     13       7.4674     -0.00000
     14       7.7800     -0.00000
     15       8.4289     -0.00000
     16       9.3345      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5351      1.00000
      2      -3.6172      1.00000
      3      -2.2421      1.00000
      4      -1.5158      1.00000
      5      -0.7513      1.00000
      6      -0.3461      1.00000
      7       0.9002      1.00000
      8       2.2963      1.00000
      9       2.8502      1.00495
     10       4.7180     -0.00000
     11       5.0756     -0.00000
     12       6.9262     -0.00000
     13       7.4674     -0.00000
     14       7.7800     -0.00000
     15       8.4289     -0.00000
     16       9.3344      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5351      1.00000
      2      -3.6172      1.00000
      3      -2.2421      1.00000
      4      -1.5158      1.00000
      5      -0.7513      1.00000
      6      -0.3461      1.00000
      7       0.9002      1.00000
      8       2.2963      1.00000
      9       2.8502      1.00495
     10       4.7180     -0.00000
     11       5.0756     -0.00000
     12       6.9262     -0.00000
     13       7.4674     -0.00000
     14       7.7800     -0.00000
     15       8.4289     -0.00000
     16       9.3325      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5351      1.00000
      2      -3.6172      1.00000
      3      -2.2421      1.00000
      4      -1.5158      1.00000
      5      -0.7513      1.00000
      6      -0.3461      1.00000
      7       0.9002      1.00000
      8       2.2963      1.00000
      9       2.8502      1.00495
     10       4.7180     -0.00000
     11       5.0756     -0.00000
     12       6.9262     -0.00000
     13       7.4674     -0.00000
     14       7.7800     -0.00000
     15       8.4289     -0.00000
     16       9.3324      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5351      1.00000
      2      -3.6172      1.00000
      3      -2.2421      1.00000
      4      -1.5158      1.00000
      5      -0.7513      1.00000
      6      -0.3461      1.00000
      7       0.9002      1.00000
      8       2.2963      1.00000
      9       2.8502      1.00495
     10       4.7180     -0.00000
     11       5.0756     -0.00000
     12       6.9262     -0.00000
     13       7.4674     -0.00000
     14       7.7800     -0.00000
     15       8.4289     -0.00000
     16       9.3332      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2597      1.00000
      2      -6.3377      1.00000
      3      -4.9461      1.00000
      4      -3.0672      1.00000
      5      -0.6541      1.00000
      6       1.9735      1.00000
      7       4.2755     -0.00000
      8       4.6950     -0.00000
      9       5.3100     -0.00000
     10       5.5836     -0.00000
     11       6.0993     -0.00000
     12       6.6033     -0.00000
     13       7.1317     -0.00000
     14       7.8361     -0.00000
     15       8.4073     -0.00000
     16       8.6961     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2597      1.00000
      2      -6.3377      1.00000
      3      -4.9461      1.00000
      4      -3.0672      1.00000
      5      -0.6541      1.00000
      6       1.9735      1.00000
      7       4.2755     -0.00000
      8       4.6950     -0.00000
      9       5.3100     -0.00000
     10       5.5836     -0.00000
     11       6.0993     -0.00000
     12       6.6033     -0.00000
     13       7.1317     -0.00000
     14       7.8361     -0.00000
     15       8.4071     -0.00000
     16       8.6852     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2597      1.00000
      2      -6.3377      1.00000
      3      -4.9461      1.00000
      4      -3.0672      1.00000
      5      -0.6541      1.00000
      6       1.9735      1.00000
      7       4.2755     -0.00000
      8       4.6950     -0.00000
      9       5.3100     -0.00000
     10       5.5836     -0.00000
     11       6.0993     -0.00000
     12       6.6033     -0.00000
     13       7.1317     -0.00000
     14       7.8361     -0.00000
     15       8.4071     -0.00000
     16       8.7193     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1383      1.00000
      2      -4.2186      1.00000
      3      -2.8331      1.00000
      4      -0.9853      1.00000
      5       0.7846      1.00000
      6       1.2225      1.00000
      7       2.0677      1.00000
      8       3.2408      0.65589
      9       3.7251     -0.00346
     10       4.2753     -0.00000
     11       4.7123     -0.00000
     12       5.1778     -0.00000
     13       6.2417     -0.00000
     14       7.2560     -0.00000
     15       7.5902     -0.00000
     16       7.9782     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1383      1.00000
      2      -4.2186      1.00000
      3      -2.8331      1.00000
      4      -0.9853      1.00000
      5       0.7846      1.00000
      6       1.2225      1.00000
      7       2.0677      1.00000
      8       3.2408      0.65590
      9       3.7251     -0.00346
     10       4.2753     -0.00000
     11       4.7123     -0.00000
     12       5.1778     -0.00000
     13       6.2417     -0.00000
     14       7.2560     -0.00000
     15       7.5902     -0.00000
     16       7.9782     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1383      1.00000
      2      -4.2186      1.00000
      3      -2.8331      1.00000
      4      -0.9853      1.00000
      5       0.7846      1.00000
      6       1.2225      1.00000
      7       2.0677      1.00000
      8       3.2408      0.65590
      9       3.7251     -0.00346
     10       4.2753     -0.00000
     11       4.7123     -0.00000
     12       5.1778     -0.00000
     13       6.2417     -0.00000
     14       7.2560     -0.00000
     15       7.5902     -0.00000
     16       7.9782     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1383      1.00000
      2      -4.2186      1.00000
      3      -2.8331      1.00000
      4      -0.9853      1.00000
      5       0.7846      1.00000
      6       1.2225      1.00000
      7       2.0677      1.00000
      8       3.2408      0.65589
      9       3.7251     -0.00346
     10       4.2753     -0.00000
     11       4.7123     -0.00000
     12       5.1778     -0.00000
     13       6.2417     -0.00000
     14       7.2560     -0.00000
     15       7.5902     -0.00000
     16       7.9782     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1383      1.00000
      2      -4.2186      1.00000
      3      -2.8331      1.00000
      4      -0.9853      1.00000
      5       0.7846      1.00000
      6       1.2225      1.00000
      7       2.0677      1.00000
      8       3.2408      0.65590
      9       3.7251     -0.00346
     10       4.2753     -0.00000
     11       4.7123     -0.00000
     12       5.1778     -0.00000
     13       6.2417     -0.00000
     14       7.2560     -0.00000
     15       7.5902     -0.00000
     16       7.9782     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1383      1.00000
      2      -4.2186      1.00000
      3      -2.8331      1.00000
      4      -0.9853      1.00000
      5       0.7846      1.00000
      6       1.2225      1.00000
      7       2.0677      1.00000
      8       3.2408      0.65590
      9       3.7251     -0.00346
     10       4.2753     -0.00000
     11       4.7123     -0.00000
     12       5.1778     -0.00000
     13       6.2417     -0.00000
     14       7.2560     -0.00000
     15       7.5902     -0.00000
     16       7.9782     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4260      1.00000
      2      -2.3886      1.00000
      3      -1.5155      1.00000
      4      -1.5025      1.00000
      5      -0.3915      1.00000
      6       0.0121      1.00000
      7       1.5296      1.00000
      8       2.2166      1.00000
      9       3.3721      0.14393
     10       3.6916     -0.00646
     11       4.4174     -0.00000
     12       5.1244     -0.00000
     13       6.0886     -0.00000
     14       6.6778     -0.00000
     15       6.9346     -0.00000
     16       7.6702     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4260      1.00000
      2      -2.3886      1.00000
      3      -1.5155      1.00000
      4      -1.5025      1.00000
      5      -0.3915      1.00000
      6       0.0121      1.00000
      7       1.5296      1.00000
      8       2.2166      1.00000
      9       3.3721      0.14393
     10       3.6916     -0.00646
     11       4.4174     -0.00000
     12       5.1244     -0.00000
     13       6.0886     -0.00000
     14       6.6778     -0.00000
     15       6.9346     -0.00000
     16       7.6702     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4260      1.00000
      2      -2.3886      1.00000
      3      -1.5155      1.00000
      4      -1.5025      1.00000
      5      -0.3915      1.00000
      6       0.0121      1.00000
      7       1.5296      1.00000
      8       2.2166      1.00000
      9       3.3721      0.14393
     10       3.6916     -0.00646
     11       4.4174     -0.00000
     12       5.1244     -0.00000
     13       6.0886     -0.00000
     14       6.6778     -0.00000
     15       6.9346     -0.00000
     16       7.6702     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7041      1.00000
      2      -1.8010      1.00000
      3      -0.4699      1.00000
      4       0.2740      1.00000
      5       0.3244      1.00000
      6       0.9279      1.00000
      7       1.1271      1.00000
      8       1.4141      1.00000
      9       2.5574      1.00000
     10       2.5678      1.00000
     11       4.4232     -0.00000
     12       4.4563     -0.00000
     13       5.0728     -0.00000
     14       6.4647     -0.00000
     15       6.9656     -0.00000
     16       6.9890     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7041      1.00000
      2      -1.8010      1.00000
      3      -0.4699      1.00000
      4       0.2740      1.00000
      5       0.3244      1.00000
      6       0.9279      1.00000
      7       1.1271      1.00000
      8       1.4141      1.00000
      9       2.5574      1.00000
     10       2.5678      1.00000
     11       4.4232     -0.00000
     12       4.4563     -0.00000
     13       5.0728     -0.00000
     14       6.4647     -0.00000
     15       6.9656     -0.00000
     16       6.9890     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7041      1.00000
      2      -1.8010      1.00000
      3      -0.4699      1.00000
      4       0.2740      1.00000
      5       0.3244      1.00000
      6       0.9279      1.00000
      7       1.1271      1.00000
      8       1.4141      1.00000
      9       2.5574      1.00000
     10       2.5678      1.00000
     11       4.4232     -0.00000
     12       4.4563     -0.00000
     13       5.0728     -0.00000
     14       6.4647     -0.00000
     15       6.9656     -0.00000
     16       6.9890     -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
  8.062  13.761  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.761  23.485  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.761  23.485  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.666 -62.835   0.000  -0.075   0.000  -0.000  -0.023  -0.000
-62.835  33.555  -0.000   0.031  -0.000   0.000   0.014   0.000
  0.000  -0.000   2.100  -0.000  -0.000  -0.326   0.000   0.000
 -0.075   0.031  -0.000   1.618  -0.000   0.000  -0.249   0.000
  0.000  -0.000  -0.000  -0.000   2.100   0.000   0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.023   0.014   0.000  -0.249   0.000  -0.000   0.038  -0.000
 -0.000   0.000   0.000   0.000  -0.326  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.6478: real time    203.0563
    FORNL :  cpu time      0.4493: real time      0.4543
    FORCOR:  cpu time      1.9502: real time      1.9608
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.185E-05 0.774E-05 0.181E+03   0.394E-13 0.289E-13 -.180E+03   -.231E-05 -.869E-05 -.121E+01
   0.176E-05 -.509E-05 0.905E+02   -.134E-14 -.428E-14 -.906E+02   -.179E-05 0.545E-05 0.139E+00
   0.383E-05 0.205E-06 -.297E+00   -.132E-12 -.754E-13 0.291E+00   -.443E-05 -.803E-07 0.239E-01
   0.311E-05 -.636E-05 -.909E+02   0.129E-12 0.771E-13 0.910E+02   -.321E-05 0.655E-05 -.776E-01
   0.515E-05 -.292E-05 -.181E+03   -.448E-13 -.232E-13 0.180E+03   -.549E-05 0.407E-05 0.113E+01
 -----------------------------------------------------------------------------------------------
   0.157E-04 -.735E-05 -.762E-02   -.971E-14 0.313E-14 0.000E+00   -.172E-04 0.730E-05 0.116E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.077666
      0.00000      0.00000      2.34901        -0.000000     -0.000000      0.020041
      1.42873      0.82488      4.68847        -0.000001     -0.000000      0.015998
      2.85746      1.64976      7.03205         0.000001      0.000000      0.015491
      0.00000      0.00000      9.39806         0.000000      0.000001      0.026135
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000000      0.003842


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89946763 eV

  energy  without entropy=      -13.88981386  energy(sigma->0) =      -13.89624971
 
 d Force = 0.2567596E-03[ 0.240E-03, 0.274E-03]  d Energy = 0.2725835E-03-0.158E-04
 d Force = 0.9827505E+00[ 0.982E+00, 0.983E+00]  d Ewald  = 0.9827505E+00-0.272E-08


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


    POTLOK:  cpu time      1.9604: real time      1.9712


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.763E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.6512
 eigenvalue spectrum of G is  8.6512


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


    WAVPRE:  cpu time      0.0061: real time      0.1244
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0671: real time      0.0674
    POTLOK:  cpu time      1.9604: real time      1.9715
    EDDIAG:  cpu time    277.7603: real time    280.0114
    CHARGE:  cpu time      0.2003: real time      0.2019
 writing wavefunctions
     LOOP+:  cpu time   3014.8608: real time   3040.4052


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


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2319: real time      1.2372
    TRIAL :  cpu time    279.1146: real time    281.3740
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2001: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time    281.2810: real time    283.5539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2748085E-02  (-0.1967523E-02)
 number of electron      15.0000000 magnetization      -0.0000195
 augmentation part       -0.0027852 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.11740917
  -Hartree energ DENC   =      -689.86026463
  -exchange      EXHF   =        33.20968789
  -V(xc)+E(xc)   XCENC  =       -83.56498948
  PAW double counting   =    102751.17632861  -102650.22021832
  entropy T*S    EENTRO =        -0.00984830
  eigenvalues    EBANDS =       -34.32621592
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89671187 eV

  energy without entropy =      -13.88686357  energy(sigma->0) =      -13.89342910
  exchange ACFDT corr.  =        -0.00983373  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7281
    SETDIJ:  cpu time      1.2378: real time      1.2431
    TRIAL :  cpu time    278.9033: real time    281.1687
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2009: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    281.0684: real time    283.3462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1086094E-02  (-0.1448582E-02)
 number of electron      15.0000000 magnetization      -0.0000195
 augmentation part       -0.0027768 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.11740917
  -Hartree energ DENC   =      -689.53350566
  -exchange      EXHF   =        33.20736327
  -V(xc)+E(xc)   XCENC  =       -83.56581758
  PAW double counting   =    102752.42731865  -102651.47118850
  entropy T*S    EENTRO =        -0.00989823
  eigenvalues    EBANDS =       -34.65091326
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89779796 eV

  energy without entropy =      -13.88789974  energy(sigma->0) =      -13.89449856
  exchange ACFDT corr.  =        -0.00989979  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7282
    SETDIJ:  cpu time      1.2343: real time      1.2396
    TRIAL :  cpu time    279.6293: real time    281.8987
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2006: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time    281.7904: real time    284.0723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1088889E-02  (-0.7493649E-03)
 number of electron      15.0000000 magnetization      -0.0000195
 augmentation part       -0.0027712 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.11740917
  -Hartree energ DENC   =      -689.34354167
  -exchange      EXHF   =        33.20525099
  -V(xc)+E(xc)   XCENC  =       -83.56655660
  PAW double counting   =    102756.58797497  -102655.63179665
  entropy T*S    EENTRO =        -0.00994437
  eigenvalues    EBANDS =       -34.83911308
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89888685 eV

  energy without entropy =      -13.88894248  energy(sigma->0) =      -13.89557206
  exchange ACFDT corr.  =        -0.00985980  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7275
    SETDIJ:  cpu time      1.2399: real time      1.2451
    TRIAL :  cpu time    278.6572: real time    280.9287
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2005: real time      0.2021
    --------------------------------------------
      LOOP:  cpu time    280.8232: real time    283.1070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4982640E-03  (-0.5062715E-03)
 number of electron      15.0000000 magnetization      -0.0000195
 augmentation part       -0.0027693 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.11740917
  -Hartree energ DENC   =      -689.35769787
  -exchange      EXHF   =        33.20440384
  -V(xc)+E(xc)   XCENC  =       -83.56685317
  PAW double counting   =    102766.69449367  -102665.73836849
  entropy T*S    EENTRO =        -0.00995555
  eigenvalues    EBANDS =       -34.82421215
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89938512 eV

  energy without entropy =      -13.88942957  energy(sigma->0) =      -13.89606660
  exchange ACFDT corr.  =        -0.00993150  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7278
    SETDIJ:  cpu time      1.2302: real time      1.2354
    TRIAL :  cpu time    279.1587: real time    281.4194
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2010: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    281.3156: real time    283.5887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3306197E-03  (-0.1805092E-03)
 number of electron      15.0000000 magnetization      -0.0000195
 augmentation part       -0.0027668 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.11740917
  -Hartree energ DENC   =      -689.40914929
  -exchange      EXHF   =        33.20445123
  -V(xc)+E(xc)   XCENC  =       -83.56684869
  PAW double counting   =    102785.36581972  -102684.40980717
  entropy T*S    EENTRO =        -0.00994784
  eigenvalues    EBANDS =       -34.77301940
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89971574 eV

  energy without entropy =      -13.88976790  energy(sigma->0) =      -13.89639979
  exchange ACFDT corr.  =        -0.00993257  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7278
    SETDIJ:  cpu time      1.2311: real time      1.2362
    TRIAL :  cpu time    279.0468: real time    281.3097
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2005: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time    281.2043: real time    283.4793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1339799E-03  (-0.1179372E-03)
 number of electron      15.0000000 magnetization      -0.0000194
 augmentation part       -0.0027612 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.11740917
  -Hartree energ DENC   =      -689.42400695
  -exchange      EXHF   =        33.20480054
  -V(xc)+E(xc)   XCENC  =       -83.56674260
  PAW double counting   =    102810.33211024  -102709.37616203
  entropy T*S    EENTRO =        -0.00994142
  eigenvalues    EBANDS =       -34.75869450
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89984972 eV

  energy without entropy =      -13.88990829  energy(sigma->0) =      -13.89653591
  exchange ACFDT corr.  =        -0.00992145  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7276
    SETDIJ:  cpu time      1.2305: real time      1.2376
    TRIAL :  cpu time    279.5468: real time    281.8154
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2004: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    281.7034: real time    283.9864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6967843E-04  (-0.5453397E-04)
 number of electron      15.0000000 magnetization      -0.0000194
 augmentation part       -0.0027529 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.11740917
  -Hartree energ DENC   =      -689.43098478
  -exchange      EXHF   =        33.20514432
  -V(xc)+E(xc)   XCENC  =       -83.56663033
  PAW double counting   =    102836.93474978  -102735.97888221
  entropy T*S    EENTRO =        -0.00994247
  eigenvalues    EBANDS =       -34.75216817
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89991940 eV

  energy without entropy =      -13.88997692  energy(sigma->0) =      -13.89660524
  exchange ACFDT corr.  =        -0.00990523  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7280
    SETDIJ:  cpu time      1.2365: real time      1.2417
    TRIAL :  cpu time    278.9867: real time    281.2534
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2001: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time    281.1492: real time    283.4283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4322028E-04  (-0.3417335E-04)
 number of electron      15.0000000 magnetization      -0.0000193
 augmentation part       -0.0027435 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.11740917
  -Hartree energ DENC   =      -689.45053939
  -exchange      EXHF   =        33.20536361
  -V(xc)+E(xc)   XCENC  =       -83.56655444
  PAW double counting   =    102861.92991165  -102760.97410334
  entropy T*S    EENTRO =        -0.00994951
  eigenvalues    EBANDS =       -34.73289165
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89996262 eV

  energy without entropy =      -13.89001310  energy(sigma->0) =      -13.89664611
  exchange ACFDT corr.  =        -0.00992070  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7279
    SETDIJ:  cpu time      1.2404: real time      1.2456
    TRIAL :  cpu time    278.9618: real time    281.2415
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1999: real time      0.2016
    --------------------------------------------
      LOOP:  cpu time    281.1283: real time    283.4205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2445829E-04  (-0.2485863E-04)
 number of electron      15.0000000 magnetization      -0.0000192
 augmentation part       -0.0027339 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.11740917
  -Hartree energ DENC   =      -689.46505240
  -exchange      EXHF   =        33.20540227
  -V(xc)+E(xc)   XCENC  =       -83.56653948
  PAW double counting   =    102884.04400084  -102783.08815040
  entropy T*S    EENTRO =        -0.00995726
  eigenvalues    EBANDS =       -34.71849181
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89998707 eV

  energy without entropy =      -13.89002981  energy(sigma->0) =      -13.89666799
  exchange ACFDT corr.  =        -0.00992628  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7280
    SETDIJ:  cpu time      1.2356: real time      1.2409
    TRIAL :  cpu time    279.9689: real time    282.2428
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2006: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    282.1316: real time    284.4179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1832400E-04  (-0.1105553E-04)
 number of electron      15.0000000 magnetization      -0.0000192
 augmentation part       -0.0027254 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.11740917
  -Hartree energ DENC   =      -689.45864654
  -exchange      EXHF   =        33.20530201
  -V(xc)+E(xc)   XCENC  =       -83.56657388
  PAW double counting   =    102903.82097622  -102802.86514751
  entropy T*S    EENTRO =        -0.00996220
  eigenvalues    EBANDS =       -34.72475185
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90000540 eV

  energy without entropy =      -13.89004320  energy(sigma->0) =      -13.89668466
  exchange ACFDT corr.  =        -0.00991427  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2352: real time      1.2405
    TRIAL :  cpu time    278.9338: real time    281.2032
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    278.3097: real time    280.5770
    CHARGE:  cpu time      0.1994: real time      0.2011
    --------------------------------------------
      LOOP:  cpu time    559.4042: real time    563.9533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8515271E-05  (-0.6765521E-05)
 number of electron      15.0000000 magnetization      -0.0000191
 augmentation part       -0.0027183 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.11740917
  -Hartree energ DENC   =      -689.44230722
  -exchange      EXHF   =        33.20511499
  -V(xc)+E(xc)   XCENC  =       -83.56661729
  PAW double counting   =    102921.17483936  -102820.21899516
  entropy T*S    EENTRO =        -0.00996572
  eigenvalues    EBANDS =       -34.74094197
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90001391 eV

  energy without entropy =      -13.89004819  energy(sigma->0) =      -13.89669201
  exchange ACFDT corr.  =        -0.00991723  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0409


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7437       2 -69.7884       3 -69.8756       4 -69.7917       5 -69.7518
 
 
 
 E-fermi :   3.2850     XC(G=0):  -5.1239     alpha+bet : -8.9779

 Fermi energy:         3.2850332676

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8619      1.00000
      2      -9.9453      1.00000
      3      -8.5682      1.00000
      4      -6.7130      1.00000
      5      -4.3350      1.00000
      6      -1.5555      1.00000
      7       1.6122      1.00000
      8       4.6121     -0.00000
      9       5.3794     -0.00000
     10       7.9128     -0.00000
     11       7.9739     -0.00000
     12      11.8847      0.00000
     13      12.1746      0.00000
     14      16.0939      0.00000
     15      16.1024      0.00000
     16      16.1249      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5615      1.00000
      2      -9.6445      1.00000
      3      -8.2661      1.00000
      4      -6.4083      1.00000
      5      -4.0236      1.00000
      6      -1.2514      1.00000
      7       1.9211      1.00000
      8       4.8759     -0.00000
      9       5.6308     -0.00000
     10       8.1541     -0.00000
     11       8.2113     -0.00000
     12      12.0273      0.00000
     13      12.2814      0.00000
     14      12.5003      0.00000
     15      13.2691      0.00000
     16      14.0577      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5615      1.00000
      2      -9.6445      1.00000
      3      -8.2661      1.00000
      4      -6.4083      1.00000
      5      -4.0236      1.00000
      6      -1.2514      1.00000
      7       1.9211      1.00000
      8       4.8759     -0.00000
      9       5.6308     -0.00000
     10       8.1541     -0.00000
     11       8.2113     -0.00000
     12      12.0273      0.00000
     13      12.2814      0.00000
     14      12.5003      0.00000
     15      13.2692      0.00000
     16      14.0442      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5615      1.00000
      2      -9.6445      1.00000
      3      -8.2661      1.00000
      4      -6.4083      1.00000
      5      -4.0236      1.00000
      6      -1.2514      1.00000
      7       1.9211      1.00000
      8       4.8759     -0.00000
      9       5.6308     -0.00000
     10       8.1541     -0.00000
     11       8.2113     -0.00000
     12      12.0273      0.00000
     13      12.2814      0.00000
     14      12.5003      0.00000
     15      13.2692      0.00000
     16      14.0704      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6597      1.00000
      2      -8.7416      1.00000
      3      -7.3595      1.00000
      4      -5.4947      1.00000
      5      -3.0924      1.00000
      6      -0.3428      1.00000
      7       2.8136      1.00216
      8       5.6177     -0.00000
      9       6.3688     -0.00000
     10       8.0254     -0.00000
     11       8.7709      0.00000
     12       8.9013      0.00000
     13       9.3333      0.00000
     14      10.0907      0.00000
     15      11.5969      0.00000
     16      12.4186      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6597      1.00000
      2      -8.7416      1.00000
      3      -7.3595      1.00000
      4      -5.4947      1.00000
      5      -3.0924      1.00000
      6      -0.3428      1.00000
      7       2.8136      1.00216
      8       5.6177     -0.00000
      9       6.3688     -0.00000
     10       8.0254     -0.00000
     11       8.7709      0.00000
     12       8.9013      0.00000
     13       9.3333      0.00000
     14      10.0907      0.00000
     15      11.5969      0.00000
     16      12.5029      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6597      1.00000
      2      -8.7416      1.00000
      3      -7.3595      1.00000
      4      -5.4947      1.00000
      5      -3.0924      1.00000
      6      -0.3428      1.00000
      7       2.8136      1.00216
      8       5.6177     -0.00000
      9       6.3688     -0.00000
     10       8.0254     -0.00000
     11       8.7709      0.00000
     12       8.9013      0.00000
     13       9.3333      0.00000
     14      10.0907      0.00000
     15      11.5969      0.00000
     16      12.6577      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1545      1.00000
      2      -7.2348      1.00000
      3      -5.8471      1.00000
      4      -3.9746      1.00000
      5      -1.5604      1.00000
      6       1.1237      1.00000
      7       3.5794     -0.02878
      8       4.4393     -0.00000
      9       5.0351     -0.00000
     10       6.0986     -0.00000
     11       7.0771     -0.00000
     12       7.6571     -0.00000
     13       7.8437     -0.00000
     14       9.7501      0.00000
     15      10.1249      0.00000
     16      10.3585      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1545      1.00000
      2      -7.2348      1.00000
      3      -5.8471      1.00000
      4      -3.9746      1.00000
      5      -1.5604      1.00000
      6       1.1237      1.00000
      7       3.5794     -0.02878
      8       4.4393     -0.00000
      9       5.0351     -0.00000
     10       6.0986     -0.00000
     11       7.0771     -0.00000
     12       7.6571     -0.00000
     13       7.8437     -0.00000
     14       9.7501      0.00000
     15      10.1249      0.00000
     16      10.3585      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1545      1.00000
      2      -7.2348      1.00000
      3      -5.8471      1.00000
      4      -3.9746      1.00000
      5      -1.5604      1.00000
      6       1.1237      1.00000
      7       3.5794     -0.02878
      8       4.4393     -0.00000
      9       5.0351     -0.00000
     10       6.0986     -0.00000
     11       7.0771     -0.00000
     12       7.6571     -0.00000
     13       7.8437     -0.00000
     14       9.7501      0.00000
     15      10.1249      0.00000
     16      10.3585      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0402      1.00000
      2      -5.1199      1.00000
      3      -3.7308      1.00000
      4      -1.8767      1.00000
      5      -0.1001      1.00000
      6       0.3596      1.00000
      7       1.2219      1.00000
      8       2.4809      1.00000
      9       3.3996      0.09120
     10       4.2252     -0.00000
     11       6.2282     -0.00000
     12       6.5642     -0.00000
     13       8.5969     -0.00000
     14       9.0233      0.00000
     15       9.3896      0.00000
     16      10.5333      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0402      1.00000
      2      -5.1199      1.00000
      3      -3.7308      1.00000
      4      -1.8767      1.00000
      5      -0.1001      1.00000
      6       0.3596      1.00000
      7       1.2219      1.00000
      8       2.4809      1.00000
      9       3.3996      0.09120
     10       4.2252     -0.00000
     11       6.2282     -0.00000
     12       6.5642     -0.00000
     13       8.5969     -0.00000
     14       9.0233      0.00000
     15       9.3896      0.00000
     16      10.5328      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0402      1.00000
      2      -5.1199      1.00000
      3      -3.7308      1.00000
      4      -1.8767      1.00000
      5      -0.1001      1.00000
      6       0.3596      1.00000
      7       1.2219      1.00000
      8       2.4809      1.00000
      9       3.3996      0.09120
     10       4.2252     -0.00000
     11       6.2282     -0.00000
     12       6.5642     -0.00000
     13       8.5969     -0.00000
     14       9.0233      0.00000
     15       9.3896      0.00000
     16      10.5321      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.2977      1.00000
      3      -2.4152      1.00000
      4      -2.4018      1.00000
      5      -1.2674      1.00000
      6      -0.8640      1.00000
      7       0.6723      1.00000
      8       1.3794      1.00000
      9       3.3836      0.13191
     10       3.4919     -0.02869
     11       5.7076     -0.00000
     12       6.0357     -0.00000
     13       8.3789     -0.00000
     14       8.8587      0.00000
     15      10.2928      0.00000
     16      10.5615      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.2977      1.00000
      3      -2.4152      1.00000
      4      -2.4018      1.00000
      5      -1.2674      1.00000
      6      -0.8640      1.00000
      7       0.6723      1.00000
      8       1.3794      1.00000
      9       3.3836      0.13191
     10       3.4919     -0.02868
     11       5.7076     -0.00000
     12       6.0357     -0.00000
     13       8.3789     -0.00000
     14       8.8587      0.00000
     15      10.2927      0.00000
     16      10.5610      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.2977      1.00000
      3      -2.4152      1.00000
      4      -2.4018      1.00000
      5      -1.2674      1.00000
      6      -0.8640      1.00000
      7       0.6723      1.00000
      8       1.3794      1.00000
      9       3.3836      0.13191
     10       3.4919     -0.02869
     11       5.7076     -0.00000
     12       6.0357     -0.00000
     13       8.3789     -0.00000
     14       8.8587      0.00000
     15      10.2927      0.00000
     16      10.5612      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9603      1.00000
      2      -9.0427      1.00000
      3      -7.6618      1.00000
      4      -5.7992      1.00000
      5      -3.4022      1.00000
      6      -0.6447      1.00000
      7       2.5236      1.00000
      8       5.3879     -0.00000
      9       6.1287     -0.00000
     10       8.6039     -0.00000
     11       8.6233     -0.00000
     12      10.5076      0.00000
     13      10.5590      0.00000
     14      11.0495      0.00000
     15      11.2103      0.00000
     16      12.0675      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9603      1.00000
      2      -9.0427      1.00000
      3      -7.6618      1.00000
      4      -5.7992      1.00000
      5      -3.4022      1.00000
      6      -0.6447      1.00000
      7       2.5236      1.00000
      8       5.3879     -0.00000
      9       6.1287     -0.00000
     10       8.6039     -0.00000
     11       8.6233     -0.00000
     12      10.5076      0.00000
     13      10.5590      0.00000
     14      11.0495      0.00000
     15      11.2102      0.00000
     16      12.0706      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9603      1.00000
      2      -9.0427      1.00000
      3      -7.6618      1.00000
      4      -5.7992      1.00000
      5      -3.4022      1.00000
      6      -0.6447      1.00000
      7       2.5236      1.00000
      8       5.3879     -0.00000
      9       6.1287     -0.00000
     10       8.6039     -0.00000
     11       8.6233     -0.00000
     12      10.5076      0.00000
     13      10.5590      0.00000
     14      11.0495      0.00000
     15      11.2103      0.00000
     16      12.0680      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.8378      1.00000
      3      -6.4523      1.00000
      4      -4.5820      1.00000
      5      -2.1684      1.00000
      6       0.5533      1.00000
      7       3.6301     -0.01737
      8       5.8677     -0.00000
      9       6.7045     -0.00000
     10       7.0695     -0.00000
     11       7.2023     -0.00000
     12       8.2421     -0.00000
     13       8.8230      0.00000
     14       9.4051      0.00000
     15       9.7856      0.00000
     16       9.9672      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.8378      1.00000
      3      -6.4523      1.00000
      4      -4.5820      1.00000
      5      -2.1684      1.00000
      6       0.5533      1.00000
      7       3.6301     -0.01737
      8       5.8677     -0.00000
      9       6.7045     -0.00000
     10       7.0695     -0.00000
     11       7.2023     -0.00000
     12       8.2421     -0.00000
     13       8.8230      0.00000
     14       9.4048      0.00000
     15       9.7819      0.00000
     16       9.9659      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.8378      1.00000
      3      -6.4523      1.00000
      4      -4.5820      1.00000
      5      -2.1684      1.00000
      6       0.5533      1.00000
      7       3.6301     -0.01737
      8       5.8677     -0.00000
      9       6.7045     -0.00000
     10       7.0695     -0.00000
     11       7.2023     -0.00000
     12       8.2421     -0.00000
     13       8.8231      0.00000
     14       9.4054      0.00000
     15       9.7846      0.00000
     16       9.9535      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.8378      1.00000
      3      -6.4523      1.00000
      4      -4.5820      1.00000
      5      -2.1684      1.00000
      6       0.5533      1.00000
      7       3.6301     -0.01737
      8       5.8677     -0.00000
      9       6.7045     -0.00000
     10       7.0695     -0.00000
     11       7.2023     -0.00000
     12       8.2421     -0.00000
     13       8.8230      0.00000
     14       9.4045      0.00000
     15       9.7836      0.00000
     16       9.9662      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.8378      1.00000
      3      -6.4523      1.00000
      4      -4.5820      1.00000
      5      -2.1684      1.00000
      6       0.5533      1.00000
      7       3.6301     -0.01737
      8       5.8677     -0.00000
      9       6.7045     -0.00000
     10       7.0695     -0.00000
     11       7.2023     -0.00000
     12       8.2421     -0.00000
     13       8.8230      0.00000
     14       9.4044      0.00000
     15       9.7859      0.00000
     16       9.9540      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.8378      1.00000
      3      -6.4523      1.00000
      4      -4.5820      1.00000
      5      -2.1684      1.00000
      6       0.5533      1.00000
      7       3.6301     -0.01737
      8       5.8677     -0.00000
      9       6.7045     -0.00000
     10       7.0695     -0.00000
     11       7.2023     -0.00000
     12       8.2421     -0.00000
     13       8.8231      0.00000
     14       9.4045      0.00000
     15       9.7829      0.00000
     16       9.9310      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9466      1.00000
      2      -6.0264      1.00000
      3      -4.6366      1.00000
      4      -2.7652      1.00000
      5      -0.3809      1.00000
      6       1.8320      1.00000
      7       2.4708      1.00000
      8       3.2469      0.65576
      9       4.4486     -0.00000
     10       5.4880     -0.00000
     11       6.1421     -0.00000
     12       7.4883     -0.00000
     13       8.0958     -0.00000
     14       8.3891     -0.00000
     15       8.7006     -0.00000
     16       8.9296      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9466      1.00000
      2      -6.0264      1.00000
      3      -4.6366      1.00000
      4      -2.7652      1.00000
      5      -0.3809      1.00000
      6       1.8320      1.00000
      7       2.4708      1.00000
      8       3.2469      0.65576
      9       4.4486     -0.00000
     10       5.4880     -0.00000
     11       6.1421     -0.00000
     12       7.4883     -0.00000
     13       8.0958     -0.00000
     14       8.3891     -0.00000
     15       8.7006     -0.00000
     16       8.9296      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9466      1.00000
      2      -6.0264      1.00000
      3      -4.6366      1.00000
      4      -2.7652      1.00000
      5      -0.3809      1.00000
      6       1.8320      1.00000
      7       2.4708      1.00000
      8       3.2469      0.65576
      9       4.4486     -0.00000
     10       5.4880     -0.00000
     11       6.1421     -0.00000
     12       7.4883     -0.00000
     13       8.0958     -0.00000
     14       8.3891     -0.00000
     15       8.7006     -0.00000
     16       8.9296      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9466      1.00000
      2      -6.0264      1.00000
      3      -4.6366      1.00000
      4      -2.7652      1.00000
      5      -0.3809      1.00000
      6       1.8320      1.00000
      7       2.4708      1.00000
      8       3.2469      0.65576
      9       4.4486     -0.00000
     10       5.4880     -0.00000
     11       6.1421     -0.00000
     12       7.4883     -0.00000
     13       8.0958     -0.00000
     14       8.3891     -0.00000
     15       8.7006     -0.00000
     16       8.9296      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9466      1.00000
      2      -6.0264      1.00000
      3      -4.6366      1.00000
      4      -2.7652      1.00000
      5      -0.3809      1.00000
      6       1.8320      1.00000
      7       2.4708      1.00000
      8       3.2469      0.65576
      9       4.4486     -0.00000
     10       5.4880     -0.00000
     11       6.1421     -0.00000
     12       7.4883     -0.00000
     13       8.0958     -0.00000
     14       8.3891     -0.00000
     15       8.7006     -0.00000
     16       8.9296      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9466      1.00000
      2      -6.0264      1.00000
      3      -4.6366      1.00000
      4      -2.7652      1.00000
      5      -0.3809      1.00000
      6       1.8320      1.00000
      7       2.4708      1.00000
      8       3.2469      0.65576
      9       4.4486     -0.00000
     10       5.4880     -0.00000
     11       6.1421     -0.00000
     12       7.4883     -0.00000
     13       8.0958     -0.00000
     14       8.3891     -0.00000
     15       8.7006     -0.00000
     16       8.9296      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5233      1.00000
      2      -3.6074      1.00000
      3      -2.2349      1.00000
      4      -1.5040      1.00000
      5      -0.7430      1.00000
      6      -0.3417      1.00000
      7       0.9054      1.00000
      8       2.2930      1.00000
      9       2.8511      1.00450
     10       4.7181     -0.00000
     11       5.0717     -0.00000
     12       6.9329     -0.00000
     13       7.4675     -0.00000
     14       7.7807     -0.00000
     15       8.4327     -0.00000
     16       9.3376      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5233      1.00000
      2      -3.6074      1.00000
      3      -2.2349      1.00000
      4      -1.5040      1.00000
      5      -0.7430      1.00000
      6      -0.3417      1.00000
      7       0.9054      1.00000
      8       2.2930      1.00000
      9       2.8511      1.00450
     10       4.7181     -0.00000
     11       5.0717     -0.00000
     12       6.9329     -0.00000
     13       7.4675     -0.00000
     14       7.7807     -0.00000
     15       8.4327     -0.00000
     16       9.3381      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5233      1.00000
      2      -3.6074      1.00000
      3      -2.2349      1.00000
      4      -1.5040      1.00000
      5      -0.7430      1.00000
      6      -0.3417      1.00000
      7       0.9054      1.00000
      8       2.2930      1.00000
      9       2.8511      1.00450
     10       4.7181     -0.00000
     11       5.0717     -0.00000
     12       6.9329     -0.00000
     13       7.4675     -0.00000
     14       7.7807     -0.00000
     15       8.4327     -0.00000
     16       9.3374      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5233      1.00000
      2      -3.6074      1.00000
      3      -2.2349      1.00000
      4      -1.5040      1.00000
      5      -0.7430      1.00000
      6      -0.3417      1.00000
      7       0.9054      1.00000
      8       2.2930      1.00000
      9       2.8511      1.00450
     10       4.7181     -0.00000
     11       5.0717     -0.00000
     12       6.9329     -0.00000
     13       7.4675     -0.00000
     14       7.7807     -0.00000
     15       8.4327     -0.00000
     16       9.3374      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5233      1.00000
      2      -3.6074      1.00000
      3      -2.2349      1.00000
      4      -1.5040      1.00000
      5      -0.7430      1.00000
      6      -0.3417      1.00000
      7       0.9054      1.00000
      8       2.2930      1.00000
      9       2.8511      1.00450
     10       4.7181     -0.00000
     11       5.0717     -0.00000
     12       6.9329     -0.00000
     13       7.4675     -0.00000
     14       7.7807     -0.00000
     15       8.4327     -0.00000
     16       9.3425      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5233      1.00000
      2      -3.6074      1.00000
      3      -2.2349      1.00000
      4      -1.5040      1.00000
      5      -0.7430      1.00000
      6      -0.3417      1.00000
      7       0.9054      1.00000
      8       2.2930      1.00000
      9       2.8511      1.00450
     10       4.7181     -0.00000
     11       5.0717     -0.00000
     12       6.9329     -0.00000
     13       7.4675     -0.00000
     14       7.7807     -0.00000
     15       8.4327     -0.00000
     16       9.3374      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2481      1.00000
      2      -6.3281      1.00000
      3      -4.9392      1.00000
      4      -3.0653      1.00000
      5      -0.6583      1.00000
      6       1.9741      1.00000
      7       4.2817     -0.00000
      8       4.7060     -0.00000
      9       5.3160     -0.00000
     10       5.5928     -0.00000
     11       6.1017     -0.00000
     12       6.6107     -0.00000
     13       7.1370     -0.00000
     14       7.8313     -0.00000
     15       8.4034     -0.00000
     16       8.6842     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2481      1.00000
      2      -6.3281      1.00000
      3      -4.9392      1.00000
      4      -3.0653      1.00000
      5      -0.6583      1.00000
      6       1.9741      1.00000
      7       4.2817     -0.00000
      8       4.7060     -0.00000
      9       5.3160     -0.00000
     10       5.5928     -0.00000
     11       6.1017     -0.00000
     12       6.6107     -0.00000
     13       7.1370     -0.00000
     14       7.8313     -0.00000
     15       8.4034     -0.00000
     16       8.6941     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2481      1.00000
      2      -6.3281      1.00000
      3      -4.9392      1.00000
      4      -3.0653      1.00000
      5      -0.6583      1.00000
      6       1.9741      1.00000
      7       4.2817     -0.00000
      8       4.7060     -0.00000
      9       5.3160     -0.00000
     10       5.5928     -0.00000
     11       6.1017     -0.00000
     12       6.6107     -0.00000
     13       7.1370     -0.00000
     14       7.8313     -0.00000
     15       8.4035     -0.00000
     16       8.6825     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1265      1.00000
      2      -4.2089      1.00000
      3      -2.8260      1.00000
      4      -0.9830      1.00000
      5       0.7942      1.00000
      6       1.2258      1.00000
      7       2.0730      1.00000
      8       3.2476      0.65423
      9       3.7338     -0.00333
     10       4.2796     -0.00000
     11       4.7174     -0.00000
     12       5.1819     -0.00000
     13       6.2465     -0.00000
     14       7.2506     -0.00000
     15       7.5855     -0.00000
     16       7.9790     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1265      1.00000
      2      -4.2089      1.00000
      3      -2.8260      1.00000
      4      -0.9830      1.00000
      5       0.7942      1.00000
      6       1.2258      1.00000
      7       2.0730      1.00000
      8       3.2476      0.65423
      9       3.7338     -0.00333
     10       4.2796     -0.00000
     11       4.7174     -0.00000
     12       5.1819     -0.00000
     13       6.2465     -0.00000
     14       7.2506     -0.00000
     15       7.5855     -0.00000
     16       7.9790     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1265      1.00000
      2      -4.2089      1.00000
      3      -2.8260      1.00000
      4      -0.9830      1.00000
      5       0.7942      1.00000
      6       1.2258      1.00000
      7       2.0730      1.00000
      8       3.2476      0.65422
      9       3.7338     -0.00333
     10       4.2796     -0.00000
     11       4.7174     -0.00000
     12       5.1819     -0.00000
     13       6.2465     -0.00000
     14       7.2506     -0.00000
     15       7.5855     -0.00000
     16       7.9790     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1265      1.00000
      2      -4.2089      1.00000
      3      -2.8260      1.00000
      4      -0.9830      1.00000
      5       0.7942      1.00000
      6       1.2258      1.00000
      7       2.0730      1.00000
      8       3.2476      0.65423
      9       3.7338     -0.00333
     10       4.2796     -0.00000
     11       4.7174     -0.00000
     12       5.1819     -0.00000
     13       6.2465     -0.00000
     14       7.2506     -0.00000
     15       7.5855     -0.00000
     16       7.9790     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1265      1.00000
      2      -4.2089      1.00000
      3      -2.8260      1.00000
      4      -0.9830      1.00000
      5       0.7942      1.00000
      6       1.2258      1.00000
      7       2.0730      1.00000
      8       3.2476      0.65422
      9       3.7338     -0.00333
     10       4.2796     -0.00000
     11       4.7174     -0.00000
     12       5.1819     -0.00000
     13       6.2465     -0.00000
     14       7.2506     -0.00000
     15       7.5855     -0.00000
     16       7.9790     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1265      1.00000
      2      -4.2089      1.00000
      3      -2.8260      1.00000
      4      -0.9830      1.00000
      5       0.7942      1.00000
      6       1.2258      1.00000
      7       2.0730      1.00000
      8       3.2476      0.65423
      9       3.7338     -0.00333
     10       4.2796     -0.00000
     11       4.7174     -0.00000
     12       5.1819     -0.00000
     13       6.2465     -0.00000
     14       7.2506     -0.00000
     15       7.5855     -0.00000
     16       7.9790     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4139      1.00000
      2      -2.3769      1.00000
      3      -1.5056      1.00000
      4      -1.4926      1.00000
      5      -0.3835      1.00000
      6       0.0187      1.00000
      7       1.5319      1.00000
      8       2.2181      1.00000
      9       3.3823      0.13624
     10       3.6942     -0.00681
     11       4.4159     -0.00000
     12       5.1257     -0.00000
     13       6.0933     -0.00000
     14       6.6778     -0.00000
     15       6.9343     -0.00000
     16       7.6716     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4139      1.00000
      2      -2.3769      1.00000
      3      -1.5056      1.00000
      4      -1.4926      1.00000
      5      -0.3835      1.00000
      6       0.0187      1.00000
      7       1.5319      1.00000
      8       2.2181      1.00000
      9       3.3823      0.13625
     10       3.6942     -0.00681
     11       4.4159     -0.00000
     12       5.1257     -0.00000
     13       6.0933     -0.00000
     14       6.6778     -0.00000
     15       6.9343     -0.00000
     16       7.6716     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4139      1.00000
      2      -2.3769      1.00000
      3      -1.5056      1.00000
      4      -1.4926      1.00000
      5      -0.3835      1.00000
      6       0.0187      1.00000
      7       1.5319      1.00000
      8       2.2181      1.00000
      9       3.3823      0.13624
     10       3.6942     -0.00681
     11       4.4159     -0.00000
     12       5.1257     -0.00000
     13       6.0933     -0.00000
     14       6.6778     -0.00000
     15       6.9343     -0.00000
     16       7.6716     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6922      1.00000
      2      -1.7911      1.00000
      3      -0.4624      1.00000
      4       0.2862      1.00000
      5       0.3363      1.00000
      6       0.9357      1.00000
      7       1.1367      1.00000
      8       1.4203      1.00000
      9       2.5639      1.00000
     10       2.5720      1.00000
     11       4.4197     -0.00000
     12       4.4580     -0.00000
     13       5.0735     -0.00000
     14       6.4648     -0.00000
     15       6.9615     -0.00000
     16       6.9838     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6922      1.00000
      2      -1.7911      1.00000
      3      -0.4624      1.00000
      4       0.2862      1.00000
      5       0.3363      1.00000
      6       0.9357      1.00000
      7       1.1367      1.00000
      8       1.4203      1.00000
      9       2.5639      1.00000
     10       2.5720      1.00000
     11       4.4197     -0.00000
     12       4.4580     -0.00000
     13       5.0735     -0.00000
     14       6.4648     -0.00000
     15       6.9615     -0.00000
     16       6.9838     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6922      1.00000
      2      -1.7911      1.00000
      3      -0.4624      1.00000
      4       0.2862      1.00000
      5       0.3363      1.00000
      6       0.9357      1.00000
      7       1.1367      1.00000
      8       1.4203      1.00000
      9       2.5639      1.00000
     10       2.5720      1.00000
     11       4.4197     -0.00000
     12       4.4580     -0.00000
     13       5.0735     -0.00000
     14       6.4648     -0.00000
     15       6.9615     -0.00000
     16       6.9838     -0.00000
 Fermi energy:         3.2850332676

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8619      1.00000
      2      -9.9453      1.00000
      3      -8.5682      1.00000
      4      -6.7130      1.00000
      5      -4.3350      1.00000
      6      -1.5556      1.00000
      7       1.6122      1.00000
      8       4.6121     -0.00000
      9       5.3794     -0.00000
     10       7.9127     -0.00000
     11       7.9739     -0.00000
     12      11.8847      0.00000
     13      12.1746      0.00000
     14      16.0948      0.00000
     15      16.0993      0.00000
     16      16.2025      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5615      1.00000
      2      -9.6445      1.00000
      3      -8.2661      1.00000
      4      -6.4083      1.00000
      5      -4.0236      1.00000
      6      -1.2514      1.00000
      7       1.9211      1.00000
      8       4.8759     -0.00000
      9       5.6308     -0.00000
     10       8.1541     -0.00000
     11       8.2113     -0.00000
     12      12.0273      0.00000
     13      12.2814      0.00000
     14      12.5003      0.00000
     15      13.2691      0.00000
     16      14.1657      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5615      1.00000
      2      -9.6445      1.00000
      3      -8.2661      1.00000
      4      -6.4083      1.00000
      5      -4.0236      1.00000
      6      -1.2514      1.00000
      7       1.9211      1.00000
      8       4.8759     -0.00000
      9       5.6308     -0.00000
     10       8.1541     -0.00000
     11       8.2113     -0.00000
     12      12.0273      0.00000
     13      12.2814      0.00000
     14      12.5003      0.00000
     15      13.2691      0.00000
     16      14.0441      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5615      1.00000
      2      -9.6445      1.00000
      3      -8.2661      1.00000
      4      -6.4083      1.00000
      5      -4.0236      1.00000
      6      -1.2514      1.00000
      7       1.9211      1.00000
      8       4.8759     -0.00000
      9       5.6308     -0.00000
     10       8.1541     -0.00000
     11       8.2113     -0.00000
     12      12.0273      0.00000
     13      12.2814      0.00000
     14      12.5003      0.00000
     15      13.2691      0.00000
     16      14.1130      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6597      1.00000
      2      -8.7417      1.00000
      3      -7.3595      1.00000
      4      -5.4947      1.00000
      5      -3.0924      1.00000
      6      -0.3428      1.00000
      7       2.8136      1.00216
      8       5.6177     -0.00000
      9       6.3688     -0.00000
     10       8.0254     -0.00000
     11       8.7709      0.00000
     12       8.9013      0.00000
     13       9.3333      0.00000
     14      10.0907      0.00000
     15      11.5969      0.00000
     16      12.4244      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6597      1.00000
      2      -8.7417      1.00000
      3      -7.3595      1.00000
      4      -5.4947      1.00000
      5      -3.0924      1.00000
      6      -0.3428      1.00000
      7       2.8136      1.00216
      8       5.6177     -0.00000
      9       6.3688     -0.00000
     10       8.0254     -0.00000
     11       8.7709      0.00000
     12       8.9013      0.00000
     13       9.3333      0.00000
     14      10.0907      0.00000
     15      11.5969      0.00000
     16      12.6630      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6597      1.00000
      2      -8.7417      1.00000
      3      -7.3595      1.00000
      4      -5.4947      1.00000
      5      -3.0924      1.00000
      6      -0.3428      1.00000
      7       2.8136      1.00216
      8       5.6177     -0.00000
      9       6.3688     -0.00000
     10       8.0254     -0.00000
     11       8.7709      0.00000
     12       8.9013      0.00000
     13       9.3333      0.00000
     14      10.0907      0.00000
     15      11.5969      0.00000
     16      12.4175      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1545      1.00000
      2      -7.2348      1.00000
      3      -5.8471      1.00000
      4      -3.9746      1.00000
      5      -1.5604      1.00000
      6       1.1237      1.00000
      7       3.5794     -0.02879
      8       4.4392     -0.00000
      9       5.0351     -0.00000
     10       6.0986     -0.00000
     11       7.0771     -0.00000
     12       7.6571     -0.00000
     13       7.8437     -0.00000
     14       9.7501      0.00000
     15      10.1249      0.00000
     16      10.3585      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1545      1.00000
      2      -7.2348      1.00000
      3      -5.8471      1.00000
      4      -3.9746      1.00000
      5      -1.5604      1.00000
      6       1.1237      1.00000
      7       3.5794     -0.02879
      8       4.4392     -0.00000
      9       5.0351     -0.00000
     10       6.0986     -0.00000
     11       7.0771     -0.00000
     12       7.6571     -0.00000
     13       7.8437     -0.00000
     14       9.7501      0.00000
     15      10.1249      0.00000
     16      10.3585      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1545      1.00000
      2      -7.2348      1.00000
      3      -5.8471      1.00000
      4      -3.9746      1.00000
      5      -1.5604      1.00000
      6       1.1237      1.00000
      7       3.5794     -0.02879
      8       4.4392     -0.00000
      9       5.0351     -0.00000
     10       6.0986     -0.00000
     11       7.0771     -0.00000
     12       7.6571     -0.00000
     13       7.8437     -0.00000
     14       9.7501      0.00000
     15      10.1249      0.00000
     16      10.3585      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0402      1.00000
      2      -5.1199      1.00000
      3      -3.7308      1.00000
      4      -1.8767      1.00000
      5      -0.1001      1.00000
      6       0.3596      1.00000
      7       1.2219      1.00000
      8       2.4809      1.00000
      9       3.3996      0.09122
     10       4.2252     -0.00000
     11       6.2282     -0.00000
     12       6.5642     -0.00000
     13       8.5969     -0.00000
     14       9.0233      0.00000
     15       9.3896      0.00000
     16      10.5305      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0402      1.00000
      2      -5.1199      1.00000
      3      -3.7308      1.00000
      4      -1.8767      1.00000
      5      -0.1001      1.00000
      6       0.3596      1.00000
      7       1.2219      1.00000
      8       2.4809      1.00000
      9       3.3996      0.09122
     10       4.2252     -0.00000
     11       6.2282     -0.00000
     12       6.5642     -0.00000
     13       8.5969     -0.00000
     14       9.0233      0.00000
     15       9.3896      0.00000
     16      10.5330      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0402      1.00000
      2      -5.1199      1.00000
      3      -3.7308      1.00000
      4      -1.8767      1.00000
      5      -0.1001      1.00000
      6       0.3596      1.00000
      7       1.2219      1.00000
      8       2.4809      1.00000
      9       3.3996      0.09123
     10       4.2252     -0.00000
     11       6.2282     -0.00000
     12       6.5642     -0.00000
     13       8.5969     -0.00000
     14       9.0233      0.00000
     15       9.3896      0.00000
     16      10.5303      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.2977      1.00000
      3      -2.4152      1.00000
      4      -2.4018      1.00000
      5      -1.2674      1.00000
      6      -0.8640      1.00000
      7       0.6723      1.00000
      8       1.3794      1.00000
      9       3.3836      0.13193
     10       3.4919     -0.02868
     11       5.7076     -0.00000
     12       6.0357     -0.00000
     13       8.3789     -0.00000
     14       8.8587      0.00000
     15      10.2927      0.00000
     16      10.5624      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.2977      1.00000
      3      -2.4152      1.00000
      4      -2.4018      1.00000
      5      -1.2674      1.00000
      6      -0.8640      1.00000
      7       0.6723      1.00000
      8       1.3794      1.00000
      9       3.3836      0.13194
     10       3.4919     -0.02868
     11       5.7076     -0.00000
     12       6.0357     -0.00000
     13       8.3789     -0.00000
     14       8.8587      0.00000
     15      10.2927      0.00000
     16      10.5609      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.2977      1.00000
      3      -2.4152      1.00000
      4      -2.4018      1.00000
      5      -1.2674      1.00000
      6      -0.8640      1.00000
      7       0.6723      1.00000
      8       1.3794      1.00000
      9       3.3836      0.13194
     10       3.4919     -0.02868
     11       5.7076     -0.00000
     12       6.0357     -0.00000
     13       8.3789     -0.00000
     14       8.8587      0.00000
     15      10.2927      0.00000
     16      10.5609      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9603      1.00000
      2      -9.0427      1.00000
      3      -7.6618      1.00000
      4      -5.7992      1.00000
      5      -3.4022      1.00000
      6      -0.6447      1.00000
      7       2.5236      1.00000
      8       5.3879     -0.00000
      9       6.1287     -0.00000
     10       8.6039     -0.00000
     11       8.6233     -0.00000
     12      10.5076      0.00000
     13      10.5590      0.00000
     14      11.0495      0.00000
     15      11.2102      0.00000
     16      12.0683      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9603      1.00000
      2      -9.0427      1.00000
      3      -7.6618      1.00000
      4      -5.7992      1.00000
      5      -3.4022      1.00000
      6      -0.6447      1.00000
      7       2.5236      1.00000
      8       5.3879     -0.00000
      9       6.1287     -0.00000
     10       8.6039     -0.00000
     11       8.6233     -0.00000
     12      10.5076      0.00000
     13      10.5590      0.00000
     14      11.0495      0.00000
     15      11.2102      0.00000
     16      12.0672      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9603      1.00000
      2      -9.0427      1.00000
      3      -7.6618      1.00000
      4      -5.7992      1.00000
      5      -3.4022      1.00000
      6      -0.6447      1.00000
      7       2.5236      1.00000
      8       5.3879     -0.00000
      9       6.1287     -0.00000
     10       8.6039     -0.00000
     11       8.6233     -0.00000
     12      10.5076      0.00000
     13      10.5590      0.00000
     14      11.0495      0.00000
     15      11.2102      0.00000
     16      12.0712      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.8378      1.00000
      3      -6.4523      1.00000
      4      -4.5820      1.00000
      5      -2.1684      1.00000
      6       0.5533      1.00000
      7       3.6301     -0.01738
      8       5.8677     -0.00000
      9       6.7045     -0.00000
     10       7.0695     -0.00000
     11       7.2023     -0.00000
     12       8.2421     -0.00000
     13       8.8230      0.00000
     14       9.4045      0.00000
     15       9.7842      0.00000
     16       9.9620      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.8378      1.00000
      3      -6.4523      1.00000
      4      -4.5820      1.00000
      5      -2.1684      1.00000
      6       0.5533      1.00000
      7       3.6301     -0.01738
      8       5.8677     -0.00000
      9       6.7045     -0.00000
     10       7.0695     -0.00000
     11       7.2023     -0.00000
     12       8.2421     -0.00000
     13       8.8230      0.00000
     14       9.4044      0.00000
     15       9.7860      0.00000
     16       9.9622      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.8378      1.00000
      3      -6.4523      1.00000
      4      -4.5820      1.00000
      5      -2.1684      1.00000
      6       0.5533      1.00000
      7       3.6301     -0.01738
      8       5.8677     -0.00000
      9       6.7045     -0.00000
     10       7.0694     -0.00000
     11       7.2023     -0.00000
     12       8.2421     -0.00000
     13       8.8230      0.00000
     14       9.4057      0.00000
     15       9.7858      0.00000
     16       9.9629      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.8378      1.00000
      3      -6.4523      1.00000
      4      -4.5820      1.00000
      5      -2.1684      1.00000
      6       0.5533      1.00000
      7       3.6301     -0.01738
      8       5.8677     -0.00000
      9       6.7045     -0.00000
     10       7.0695     -0.00000
     11       7.2023     -0.00000
     12       8.2421     -0.00000
     13       8.8230      0.00000
     14       9.4047      0.00000
     15       9.7855      0.00000
     16       9.9667      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.8378      1.00000
      3      -6.4523      1.00000
      4      -4.5820      1.00000
      5      -2.1684      1.00000
      6       0.5533      1.00000
      7       3.6301     -0.01738
      8       5.8677     -0.00000
      9       6.7045     -0.00000
     10       7.0694     -0.00000
     11       7.2023     -0.00000
     12       8.2421     -0.00000
     13       8.8230      0.00000
     14       9.4044      0.00000
     15       9.7816      0.00000
     16       9.9641      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.8378      1.00000
      3      -6.4523      1.00000
      4      -4.5820      1.00000
      5      -2.1684      1.00000
      6       0.5533      1.00000
      7       3.6301     -0.01738
      8       5.8677     -0.00000
      9       6.7045     -0.00000
     10       7.0695     -0.00000
     11       7.2023     -0.00000
     12       8.2421     -0.00000
     13       8.8230      0.00000
     14       9.4045      0.00000
     15       9.7884      0.00000
     16       9.9587      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9467      1.00000
      2      -6.0264      1.00000
      3      -4.6367      1.00000
      4      -2.7652      1.00000
      5      -0.3809      1.00000
      6       1.8320      1.00000
      7       2.4708      1.00000
      8       3.2469      0.65582
      9       4.4486     -0.00000
     10       5.4880     -0.00000
     11       6.1421     -0.00000
     12       7.4883     -0.00000
     13       8.0958     -0.00000
     14       8.3891     -0.00000
     15       8.7006     -0.00000
     16       8.9296      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9467      1.00000
      2      -6.0264      1.00000
      3      -4.6367      1.00000
      4      -2.7652      1.00000
      5      -0.3809      1.00000
      6       1.8320      1.00000
      7       2.4708      1.00000
      8       3.2469      0.65582
      9       4.4486     -0.00000
     10       5.4879     -0.00000
     11       6.1421     -0.00000
     12       7.4883     -0.00000
     13       8.0958     -0.00000
     14       8.3891     -0.00000
     15       8.7006     -0.00000
     16       8.9296      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9467      1.00000
      2      -6.0264      1.00000
      3      -4.6367      1.00000
      4      -2.7652      1.00000
      5      -0.3809      1.00000
      6       1.8320      1.00000
      7       2.4708      1.00000
      8       3.2469      0.65583
      9       4.4486     -0.00000
     10       5.4879     -0.00000
     11       6.1421     -0.00000
     12       7.4883     -0.00000
     13       8.0958     -0.00000
     14       8.3891     -0.00000
     15       8.7006     -0.00000
     16       8.9296      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9467      1.00000
      2      -6.0264      1.00000
      3      -4.6367      1.00000
      4      -2.7652      1.00000
      5      -0.3809      1.00000
      6       1.8320      1.00000
      7       2.4708      1.00000
      8       3.2469      0.65582
      9       4.4486     -0.00000
     10       5.4880     -0.00000
     11       6.1421     -0.00000
     12       7.4883     -0.00000
     13       8.0958     -0.00000
     14       8.3891     -0.00000
     15       8.7006     -0.00000
     16       8.9296      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9467      1.00000
      2      -6.0264      1.00000
      3      -4.6367      1.00000
      4      -2.7652      1.00000
      5      -0.3809      1.00000
      6       1.8320      1.00000
      7       2.4708      1.00000
      8       3.2469      0.65583
      9       4.4486     -0.00000
     10       5.4880     -0.00000
     11       6.1421     -0.00000
     12       7.4883     -0.00000
     13       8.0958     -0.00000
     14       8.3891     -0.00000
     15       8.7006     -0.00000
     16       8.9296      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9467      1.00000
      2      -6.0264      1.00000
      3      -4.6367      1.00000
      4      -2.7652      1.00000
      5      -0.3809      1.00000
      6       1.8320      1.00000
      7       2.4708      1.00000
      8       3.2469      0.65582
      9       4.4486     -0.00000
     10       5.4879     -0.00000
     11       6.1421     -0.00000
     12       7.4883     -0.00000
     13       8.0958     -0.00000
     14       8.3891     -0.00000
     15       8.7006     -0.00000
     16       8.9296      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5233      1.00000
      2      -3.6074      1.00000
      3      -2.2350      1.00000
      4      -1.5040      1.00000
      5      -0.7430      1.00000
      6      -0.3417      1.00000
      7       0.9054      1.00000
      8       2.2929      1.00000
      9       2.8511      1.00450
     10       4.7181     -0.00000
     11       5.0717     -0.00000
     12       6.9329     -0.00000
     13       7.4675     -0.00000
     14       7.7807     -0.00000
     15       8.4327     -0.00000
     16       9.3375      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5233      1.00000
      2      -3.6074      1.00000
      3      -2.2350      1.00000
      4      -1.5040      1.00000
      5      -0.7430      1.00000
      6      -0.3417      1.00000
      7       0.9054      1.00000
      8       2.2929      1.00000
      9       2.8511      1.00450
     10       4.7181     -0.00000
     11       5.0717     -0.00000
     12       6.9329     -0.00000
     13       7.4675     -0.00000
     14       7.7807     -0.00000
     15       8.4327     -0.00000
     16       9.3385      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5233      1.00000
      2      -3.6074      1.00000
      3      -2.2350      1.00000
      4      -1.5040      1.00000
      5      -0.7430      1.00000
      6      -0.3417      1.00000
      7       0.9054      1.00000
      8       2.2929      1.00000
      9       2.8511      1.00450
     10       4.7181     -0.00000
     11       5.0717     -0.00000
     12       6.9329     -0.00000
     13       7.4675     -0.00000
     14       7.7807     -0.00000
     15       8.4327     -0.00000
     16       9.3385      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5233      1.00000
      2      -3.6074      1.00000
      3      -2.2350      1.00000
      4      -1.5040      1.00000
      5      -0.7430      1.00000
      6      -0.3417      1.00000
      7       0.9054      1.00000
      8       2.2929      1.00000
      9       2.8511      1.00450
     10       4.7181     -0.00000
     11       5.0717     -0.00000
     12       6.9329     -0.00000
     13       7.4675     -0.00000
     14       7.7807     -0.00000
     15       8.4327     -0.00000
     16       9.3374      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5233      1.00000
      2      -3.6074      1.00000
      3      -2.2350      1.00000
      4      -1.5040      1.00000
      5      -0.7430      1.00000
      6      -0.3417      1.00000
      7       0.9054      1.00000
      8       2.2929      1.00000
      9       2.8511      1.00450
     10       4.7181     -0.00000
     11       5.0717     -0.00000
     12       6.9329     -0.00000
     13       7.4675     -0.00000
     14       7.7807     -0.00000
     15       8.4327     -0.00000
     16       9.3374      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5233      1.00000
      2      -3.6074      1.00000
      3      -2.2350      1.00000
      4      -1.5040      1.00000
      5      -0.7430      1.00000
      6      -0.3417      1.00000
      7       0.9054      1.00000
      8       2.2929      1.00000
      9       2.8511      1.00450
     10       4.7181     -0.00000
     11       5.0717     -0.00000
     12       6.9329     -0.00000
     13       7.4675     -0.00000
     14       7.7807     -0.00000
     15       8.4327     -0.00000
     16       9.3378      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2481      1.00000
      2      -6.3282      1.00000
      3      -4.9392      1.00000
      4      -3.0653      1.00000
      5      -0.6583      1.00000
      6       1.9741      1.00000
      7       4.2817     -0.00000
      8       4.7060     -0.00000
      9       5.3160     -0.00000
     10       5.5928     -0.00000
     11       6.1017     -0.00000
     12       6.6107     -0.00000
     13       7.1370     -0.00000
     14       7.8312     -0.00000
     15       8.4036     -0.00000
     16       8.6914     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2481      1.00000
      2      -6.3282      1.00000
      3      -4.9392      1.00000
      4      -3.0653      1.00000
      5      -0.6583      1.00000
      6       1.9741      1.00000
      7       4.2817     -0.00000
      8       4.7060     -0.00000
      9       5.3160     -0.00000
     10       5.5928     -0.00000
     11       6.1017     -0.00000
     12       6.6107     -0.00000
     13       7.1370     -0.00000
     14       7.8312     -0.00000
     15       8.4034     -0.00000
     16       8.6837     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2481      1.00000
      2      -6.3282      1.00000
      3      -4.9392      1.00000
      4      -3.0653      1.00000
      5      -0.6583      1.00000
      6       1.9741      1.00000
      7       4.2817     -0.00000
      8       4.7060     -0.00000
      9       5.3160     -0.00000
     10       5.5928     -0.00000
     11       6.1017     -0.00000
     12       6.6107     -0.00000
     13       7.1370     -0.00000
     14       7.8313     -0.00000
     15       8.4034     -0.00000
     16       8.7085     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1266      1.00000
      2      -4.2089      1.00000
      3      -2.8260      1.00000
      4      -0.9830      1.00000
      5       0.7942      1.00000
      6       1.2258      1.00000
      7       2.0730      1.00000
      8       3.2476      0.65429
      9       3.7338     -0.00333
     10       4.2796     -0.00000
     11       4.7174     -0.00000
     12       5.1819     -0.00000
     13       6.2464     -0.00000
     14       7.2506     -0.00000
     15       7.5855     -0.00000
     16       7.9790     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1266      1.00000
      2      -4.2089      1.00000
      3      -2.8260      1.00000
      4      -0.9830      1.00000
      5       0.7942      1.00000
      6       1.2258      1.00000
      7       2.0730      1.00000
      8       3.2476      0.65429
      9       3.7338     -0.00333
     10       4.2796     -0.00000
     11       4.7174     -0.00000
     12       5.1819     -0.00000
     13       6.2464     -0.00000
     14       7.2506     -0.00000
     15       7.5855     -0.00000
     16       7.9790     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1266      1.00000
      2      -4.2089      1.00000
      3      -2.8260      1.00000
      4      -0.9830      1.00000
      5       0.7942      1.00000
      6       1.2258      1.00000
      7       2.0730      1.00000
      8       3.2476      0.65429
      9       3.7338     -0.00333
     10       4.2796     -0.00000
     11       4.7174     -0.00000
     12       5.1819     -0.00000
     13       6.2464     -0.00000
     14       7.2506     -0.00000
     15       7.5855     -0.00000
     16       7.9790     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1266      1.00000
      2      -4.2089      1.00000
      3      -2.8260      1.00000
      4      -0.9830      1.00000
      5       0.7942      1.00000
      6       1.2258      1.00000
      7       2.0730      1.00000
      8       3.2476      0.65429
      9       3.7338     -0.00333
     10       4.2796     -0.00000
     11       4.7174     -0.00000
     12       5.1819     -0.00000
     13       6.2464     -0.00000
     14       7.2506     -0.00000
     15       7.5855     -0.00000
     16       7.9790     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1266      1.00000
      2      -4.2089      1.00000
      3      -2.8260      1.00000
      4      -0.9830      1.00000
      5       0.7942      1.00000
      6       1.2258      1.00000
      7       2.0730      1.00000
      8       3.2476      0.65429
      9       3.7338     -0.00333
     10       4.2796     -0.00000
     11       4.7174     -0.00000
     12       5.1819     -0.00000
     13       6.2464     -0.00000
     14       7.2506     -0.00000
     15       7.5855     -0.00000
     16       7.9790     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1266      1.00000
      2      -4.2089      1.00000
      3      -2.8260      1.00000
      4      -0.9830      1.00000
      5       0.7942      1.00000
      6       1.2258      1.00000
      7       2.0730      1.00000
      8       3.2476      0.65429
      9       3.7338     -0.00333
     10       4.2796     -0.00000
     11       4.7174     -0.00000
     12       5.1819     -0.00000
     13       6.2464     -0.00000
     14       7.2506     -0.00000
     15       7.5855     -0.00000
     16       7.9790     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4139      1.00000
      2      -2.3769      1.00000
      3      -1.5057      1.00000
      4      -1.4926      1.00000
      5      -0.3835      1.00000
      6       0.0186      1.00000
      7       1.5319      1.00000
      8       2.2181      1.00000
      9       3.3823      0.13628
     10       3.6942     -0.00681
     11       4.4159     -0.00000
     12       5.1257     -0.00000
     13       6.0933     -0.00000
     14       6.6777     -0.00000
     15       6.9343     -0.00000
     16       7.6716     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4139      1.00000
      2      -2.3769      1.00000
      3      -1.5057      1.00000
      4      -1.4926      1.00000
      5      -0.3835      1.00000
      6       0.0186      1.00000
      7       1.5319      1.00000
      8       2.2181      1.00000
      9       3.3823      0.13628
     10       3.6942     -0.00681
     11       4.4159     -0.00000
     12       5.1257     -0.00000
     13       6.0933     -0.00000
     14       6.6777     -0.00000
     15       6.9343     -0.00000
     16       7.6716     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4139      1.00000
      2      -2.3769      1.00000
      3      -1.5057      1.00000
      4      -1.4926      1.00000
      5      -0.3835      1.00000
      6       0.0186      1.00000
      7       1.5319      1.00000
      8       2.2181      1.00000
      9       3.3823      0.13628
     10       3.6942     -0.00681
     11       4.4159     -0.00000
     12       5.1257     -0.00000
     13       6.0933     -0.00000
     14       6.6777     -0.00000
     15       6.9343     -0.00000
     16       7.6716     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6922      1.00000
      2      -1.7911      1.00000
      3      -0.4624      1.00000
      4       0.2862      1.00000
      5       0.3362      1.00000
      6       0.9357      1.00000
      7       1.1367      1.00000
      8       1.4203      1.00000
      9       2.5639      1.00000
     10       2.5720      1.00000
     11       4.4197     -0.00000
     12       4.4580     -0.00000
     13       5.0735     -0.00000
     14       6.4647     -0.00000
     15       6.9614     -0.00000
     16       6.9838     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6922      1.00000
      2      -1.7911      1.00000
      3      -0.4624      1.00000
      4       0.2862      1.00000
      5       0.3362      1.00000
      6       0.9357      1.00000
      7       1.1367      1.00000
      8       1.4203      1.00000
      9       2.5639      1.00000
     10       2.5720      1.00000
     11       4.4197     -0.00000
     12       4.4580     -0.00000
     13       5.0735     -0.00000
     14       6.4647     -0.00000
     15       6.9614     -0.00000
     16       6.9838     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6922      1.00000
      2      -1.7911      1.00000
      3      -0.4624      1.00000
      4       0.2862      1.00000
      5       0.3362      1.00000
      6       0.9357      1.00000
      7       1.1367      1.00000
      8       1.4203      1.00000
      9       2.5639      1.00000
     10       2.5720      1.00000
     11       4.4197     -0.00000
     12       4.4580     -0.00000
     13       5.0735     -0.00000
     14       6.4647     -0.00000
     15       6.9614     -0.00000
     16       6.9838     -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
  8.061  13.761  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.761  23.484  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.061  13.761  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.761  23.484  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.687 -62.846   0.000  -0.088   0.000  -0.000  -0.021   0.000
-62.846  33.560  -0.000   0.038  -0.000   0.000   0.012  -0.000
  0.000  -0.000   2.099  -0.000  -0.000  -0.326   0.000   0.000
 -0.088   0.038  -0.000   1.612  -0.000   0.000  -0.248  -0.000
  0.000  -0.000  -0.000  -0.000   2.099   0.000   0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.021   0.012   0.000  -0.248   0.000  -0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    202.2574: real time    203.6716
    FORNL :  cpu time      0.4492: real time      0.4543
    FORCOR:  cpu time      1.9569: real time      1.9675
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.143E-05 0.214E-05 0.181E+03   0.415E-13 0.285E-13 -.180E+03   -.201E-05 -.290E-05 -.118E+01
   0.226E-05 -.182E-05 0.904E+02   0.167E-14 0.251E-14 -.905E+02   -.271E-05 0.213E-05 0.133E+00
   0.558E-05 0.197E-05 -.262E+00   -.137E-12 -.827E-13 0.257E+00   -.617E-05 -.192E-05 0.203E-01
   0.285E-05 -.474E-05 -.907E+02   0.129E-12 0.804E-13 0.908E+02   -.383E-05 0.488E-05 -.909E-01
   -.205E-06 0.132E-05 -.180E+03   -.450E-13 -.256E-13 0.179E+03   0.508E-06 -.138E-05 0.111E+01
 -----------------------------------------------------------------------------------------------
   0.133E-04 -.744E-06 0.437E-02   -.971E-14 0.313E-14 0.000E+00   -.142E-04 0.802E-06 -.379E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.066920
      0.00000      0.00000      2.35329         0.000001      0.000001      0.013782
      1.42873      0.82488      4.69475        -0.000001     -0.000000      0.014417
      2.85746      1.64976      7.04030         0.000000      0.000001      0.012805
      0.00000      0.00000      9.40775         0.000000     -0.000000      0.025916
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.000032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.90001391 eV

  energy  without entropy=      -13.89004819  energy(sigma->0) =      -13.89669201
 
 d Force = 0.5367718E-03[ 0.506E-03, 0.567E-03]  d Energy = 0.5462799E-03-0.951E-05
 d Force = 0.2103498E+01[ 0.210E+01, 0.211E+01]  d Ewald  = 0.2103498E+01-0.435E-07


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


    POTLOK:  cpu time      1.9599: real time      1.9707


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.595E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  25.8300
 eigenvalue spectrum of G is 25.8300


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


    WAVPRE:  cpu time      0.0060: real time      0.0751
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0676: real time      0.0679
    POTLOK:  cpu time      1.9641: real time      1.9759
    EDDIAG:  cpu time    278.6270: real time    280.8960
    CHARGE:  cpu time      0.2002: real time      0.2018
 writing wavefunctions
     LOOP+:  cpu time   3861.1426: real time   3893.7762


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


    POTLOK:  cpu time      0.7247: real time      0.7303
    SETDIJ:  cpu time      1.2335: real time      1.2391
    TRIAL :  cpu time    280.8163: real time    283.1341
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2006: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time    282.9858: real time    285.3170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3184900E-01  (-0.1965991E-01)
 number of electron      15.0000000 magnetization      -0.0000189
 augmentation part       -0.0034888 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -684.85499992
  -exchange      EXHF   =        33.18508813
  -V(xc)+E(xc)   XCENC  =       -83.57306113
  PAW double counting   =    102111.67482821  -102010.71643310
  entropy T*S    EENTRO =        -0.01051228
  eigenvalues    EBANDS =       -32.62096097
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86815640 eV

  energy without entropy =      -13.85764412  energy(sigma->0) =      -13.86465231
  exchange ACFDT corr.  =        -0.01009341  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2347: real time      1.2402
    TRIAL :  cpu time    280.8907: real time    283.2162
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2006: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    283.0520: real time    285.3904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1146953E-01  (-0.1358066E-01)
 number of electron      15.0000000 magnetization      -0.0000189
 augmentation part       -0.0034397 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -683.20022267
  -exchange      EXHF   =        33.17614351
  -V(xc)+E(xc)   XCENC  =       -83.57638520
  PAW double counting   =    102065.22734058  -101964.26878366
  entropy T*S    EENTRO =        -0.01063609
  eigenvalues    EBANDS =       -34.27514362
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87962593 eV

  energy without entropy =      -13.86898985  energy(sigma->0) =      -13.87608057
  exchange ACFDT corr.  =        -0.01014726  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7288
    SETDIJ:  cpu time      1.2337: real time      1.2389
    TRIAL :  cpu time    280.8368: real time    283.1592
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2005: real time      0.2021
    --------------------------------------------
      LOOP:  cpu time    282.9973: real time    285.3325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020006E-01  (-0.7599747E-02)
 number of electron      15.0000000 magnetization      -0.0000192
 augmentation part       -0.0033928 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -682.38892774
  -exchange      EXHF   =        33.16880136
  -V(xc)+E(xc)   XCENC  =       -83.57905988
  PAW double counting   =    102026.31623914  -101925.35766567
  entropy T*S    EENTRO =        -0.01083848
  eigenvalues    EBANDS =       -35.08651452
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88982600 eV

  energy without entropy =      -13.87898752  energy(sigma->0) =      -13.88621317
  exchange ACFDT corr.  =        -0.01008885  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7281
    SETDIJ:  cpu time      1.2314: real time      1.2369
    TRIAL :  cpu time    279.8791: real time    282.1998
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.1998: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    282.0361: real time    284.3705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5149709E-02  (-0.4679762E-02)
 number of electron      15.0000000 magnetization      -0.0000195
 augmentation part       -0.0033674 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -682.69284053
  -exchange      EXHF   =        33.16656944
  -V(xc)+E(xc)   XCENC  =       -83.57985424
  PAW double counting   =    102020.59555697  -101919.63719978
  entropy T*S    EENTRO =        -0.01092256
  eigenvalues    EBANDS =       -34.78430649
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89497571 eV

  energy without entropy =      -13.88405315  energy(sigma->0) =      -13.89133485
  exchange ACFDT corr.  =        -0.01035122  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7281
    SETDIJ:  cpu time      1.2324: real time      1.2376
    TRIAL :  cpu time    280.0284: real time    282.3344
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2006: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time    282.1874: real time    284.5057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3088771E-02  (-0.1850819E-02)
 number of electron      15.0000000 magnetization      -0.0000197
 augmentation part       -0.0033480 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -683.03085869
  -exchange      EXHF   =        33.16708058
  -V(xc)+E(xc)   XCENC  =       -83.57972866
  PAW double counting   =    102059.71250968  -101958.75447583
  entropy T*S    EENTRO =        -0.01089537
  eigenvalues    EBANDS =       -34.44960640
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89806448 eV

  energy without entropy =      -13.88716911  energy(sigma->0) =      -13.89443269
  exchange ACFDT corr.  =        -0.01066225  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2309: real time      1.2361
    TRIAL :  cpu time    280.8219: real time    283.1214
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2010: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    282.9797: real time    285.2918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1374131E-02  (-0.1121399E-02)
 number of electron      15.0000000 magnetization      -0.0000198
 augmentation part       -0.0033201 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -682.98178010
  -exchange      EXHF   =        33.16795647
  -V(xc)+E(xc)   XCENC  =       -83.57950592
  PAW double counting   =    102141.50311081  -102040.54538675
  entropy T*S    EENTRO =        -0.01086217
  eigenvalues    EBANDS =       -34.50087516
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89943861 eV

  energy without entropy =      -13.88857644  energy(sigma->0) =      -13.89581788
  exchange ACFDT corr.  =        -0.01060048  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7278
    SETDIJ:  cpu time      1.2299: real time      1.2351
    TRIAL :  cpu time    280.1352: real time    282.4285
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2009: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    282.2917: real time    284.5973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6713229E-03  (-0.5255967E-03)
 number of electron      15.0000000 magnetization      -0.0000198
 augmentation part       -0.0032817 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -682.88571090
  -exchange      EXHF   =        33.16877247
  -V(xc)+E(xc)   XCENC  =       -83.57926525
  PAW double counting   =    102243.08597027  -102142.12840609
  entropy T*S    EENTRO =        -0.01087681
  eigenvalues    EBANDS =       -34.59854565
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90010993 eV

  energy without entropy =      -13.88923312  energy(sigma->0) =      -13.89648433
  exchange ACFDT corr.  =        -0.01029810  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7276
    SETDIJ:  cpu time      1.2343: real time      1.2395
    TRIAL :  cpu time    280.6124: real time    282.9101
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1998: real time      0.2015
    --------------------------------------------
      LOOP:  cpu time    282.7720: real time    285.0821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4198454E-03  (-0.3493617E-03)
 number of electron      15.0000000 magnetization      -0.0000198
 augmentation part       -0.0032383 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -682.96834274
  -exchange      EXHF   =        33.16952339
  -V(xc)+E(xc)   XCENC  =       -83.57899963
  PAW double counting   =    102345.42535009  -102244.46781360
  entropy T*S    EENTRO =        -0.01091711
  eigenvalues    EBANDS =       -34.51730788
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90052978 eV

  energy without entropy =      -13.88961267  energy(sigma->0) =      -13.89689074
  exchange ACFDT corr.  =        -0.01031790  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2408: real time      1.2460
    TRIAL :  cpu time    280.5300: real time    282.8394
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2004: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    282.6979: real time    285.0198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2541430E-03  (-0.2427413E-03)
 number of electron      15.0000000 magnetization      -0.0000198
 augmentation part       -0.0031964 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -683.08280089
  -exchange      EXHF   =        33.16980270
  -V(xc)+E(xc)   XCENC  =       -83.57888583
  PAW double counting   =    102441.98296008  -102341.02541159
  entropy T*S    EENTRO =        -0.01094645
  eigenvalues    EBANDS =       -34.40346868
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90078392 eV

  energy without entropy =      -13.88983747  energy(sigma->0) =      -13.89713510
  exchange ACFDT corr.  =        -0.01035305  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7276
    SETDIJ:  cpu time      1.2324: real time      1.2376
    TRIAL :  cpu time    280.4867: real time    282.7874
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2006: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time    282.6451: real time    284.9582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1839178E-03  (-0.1208906E-03)
 number of electron      15.0000000 magnetization      -0.0000198
 augmentation part       -0.0031599 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -683.07116769
  -exchange      EXHF   =        33.16950008
  -V(xc)+E(xc)   XCENC  =       -83.57898647
  PAW double counting   =    102531.31935154  -102430.36178558
  entropy T*S    EENTRO =        -0.01095993
  eigenvalues    EBANDS =       -34.41487066
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90096784 eV

  energy without entropy =      -13.89000791  energy(sigma->0) =      -13.89731453
  exchange ACFDT corr.  =        -0.01037406  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7283
    SETDIJ:  cpu time      1.2329: real time      1.2381
    TRIAL :  cpu time    280.7663: real time    283.0483
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2008: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    282.9261: real time    285.2206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9414196E-04  (-0.7023565E-04)
 number of electron      15.0000000 magnetization      -0.0000199
 augmentation part       -0.0031293 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -682.98797802
  -exchange      EXHF   =        33.16903117
  -V(xc)+E(xc)   XCENC  =       -83.57915376
  PAW double counting   =    102610.93407976  -102509.97653097
  entropy T*S    EENTRO =        -0.01097249
  eigenvalues    EBANDS =       -34.49748764
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90106198 eV

  energy without entropy =      -13.89008949  energy(sigma->0) =      -13.89740448
  exchange ACFDT corr.  =        -0.01038160  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7285
    SETDIJ:  cpu time      1.2350: real time      1.2403
    TRIAL :  cpu time    279.9462: real time    282.2266
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2003: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    282.1085: real time    284.4013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4908898E-04  (-0.3178533E-04)
 number of electron      15.0000000 magnetization      -0.0000200
 augmentation part       -0.0031038 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -682.95276910
  -exchange      EXHF   =        33.16880147
  -V(xc)+E(xc)   XCENC  =       -83.57923824
  PAW double counting   =    102678.92708545  -102577.96953901
  entropy T*S    EENTRO =        -0.01098896
  eigenvalues    EBANDS =       -34.53241656
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90111107 eV

  energy without entropy =      -13.89012211  energy(sigma->0) =      -13.89744808
  exchange ACFDT corr.  =        -0.01039198  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7276
    SETDIJ:  cpu time      1.2349: real time      1.2399
    TRIAL :  cpu time    279.8630: real time    282.1435
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1999: real time      0.2015
    --------------------------------------------
      LOOP:  cpu time    282.0239: real time    284.3167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2462203E-04  (-0.1514000E-04)
 number of electron      15.0000000 magnetization      -0.0000201
 augmentation part       -0.0030826 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -682.97822716
  -exchange      EXHF   =        33.16882755
  -V(xc)+E(xc)   XCENC  =       -83.57923219
  PAW double counting   =    102736.29224773  -102635.33470142
  entropy T*S    EENTRO =        -0.01100221
  eigenvalues    EBANDS =       -34.50699863
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90113569 eV

  energy without entropy =      -13.89013348  energy(sigma->0) =      -13.89746829
  exchange ACFDT corr.  =        -0.01040840  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7283
    SETDIJ:  cpu time      1.2377: real time      1.2429
    TRIAL :  cpu time    281.5741: real time    283.8644
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2008: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    283.7393: real time    286.0420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1033589E-04  (-0.8474044E-05)
 number of electron      15.0000000 magnetization      -0.0000203
 augmentation part       -0.0030648 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -683.00366556
  -exchange      EXHF   =        33.16890500
  -V(xc)+E(xc)   XCENC  =       -83.57921086
  PAW double counting   =    102785.27717163  -102684.31965550
  entropy T*S    EENTRO =        -0.01100947
  eigenvalues    EBANDS =       -34.48162593
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90114603 eV

  energy without entropy =      -13.89013656  energy(sigma->0) =      -13.89747620
  exchange ACFDT corr.  =        -0.01042196  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7284
    SETDIJ:  cpu time      1.2362: real time      1.2414
    TRIAL :  cpu time    282.4563: real time    284.7362
    CORREC:  cpu time      0.0028: real time      0.0028
    EDDIAG:  cpu time    278.6181: real time    280.8771
    CHARGE:  cpu time      0.2002: real time      0.2019
    --------------------------------------------
      LOOP:  cpu time    563.2373: real time    567.7887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6517832E-05  (-0.4588745E-05)
 number of electron      15.0000000 magnetization      -0.0000203
 augmentation part       -0.0030492 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.46655315
  -Hartree energ DENC   =      -683.00088550
  -exchange      EXHF   =        33.16888543
  -V(xc)+E(xc)   XCENC  =       -83.57921549
  PAW double counting   =    102827.23755202  -102726.28007176
  entropy T*S    EENTRO =        -0.01101514
  eigenvalues    EBANDS =       -34.48437438
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90115254 eV

  energy without entropy =      -13.89013740  energy(sigma->0) =      -13.89748083
  exchange ACFDT corr.  =        -0.01042895  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0050


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7423       2 -69.7856       3 -69.8688       4 -69.7818       5 -69.7418
 
 
 
 E-fermi :   3.3032     XC(G=0):  -5.1293     alpha+bet : -8.9779

 Fermi energy:         3.3031734958

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8296      1.00000
      2      -9.9145      1.00000
      3      -8.5477      1.00000
      4      -6.7080      1.00000
      5      -4.3487      1.00000
      6      -1.5549      1.00000
      7       1.5942      1.00000
      8       4.5873     -0.00000
      9       5.3622     -0.00000
     10       7.9054     -0.00000
     11       7.9544     -0.00000
     12      11.8749      0.00000
     13      12.1631      0.00000
     14      16.1236      0.00000
     15      16.1299      0.00000
     16      16.1435      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5291      1.00000
      2      -9.6136      1.00000
      3      -8.2455      1.00000
      4      -6.4034      1.00000
      5      -4.0373      1.00000
      6      -1.2509      1.00000
      7       1.9031      1.00000
      8       4.8514     -0.00000
      9       5.6136     -0.00000
     10       8.1469     -0.00000
     11       8.1923     -0.00000
     12      12.0265      0.00000
     13      12.2752      0.00000
     14      12.5221      0.00000
     15      13.2914      0.00000
     16      14.0854      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5291      1.00000
      2      -9.6136      1.00000
      3      -8.2455      1.00000
      4      -6.4034      1.00000
      5      -4.0373      1.00000
      6      -1.2509      1.00000
      7       1.9031      1.00000
      8       4.8514     -0.00000
      9       5.6136     -0.00000
     10       8.1469     -0.00000
     11       8.1923     -0.00000
     12      12.0265      0.00000
     13      12.2752      0.00000
     14      12.5221      0.00000
     15      13.2915      0.00000
     16      14.0750      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5291      1.00000
      2      -9.6136      1.00000
      3      -8.2455      1.00000
      4      -6.4034      1.00000
      5      -4.0373      1.00000
      6      -1.2509      1.00000
      7       1.9031      1.00000
      8       4.8514     -0.00000
      9       5.6136     -0.00000
     10       8.1469     -0.00000
     11       8.1923     -0.00000
     12      12.0265      0.00000
     13      12.2752      0.00000
     14      12.5221      0.00000
     15      13.2914      0.00000
     16      14.0956      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6272      1.00000
      2      -8.7106      1.00000
      3      -7.3388      1.00000
      4      -5.4899      1.00000
      5      -3.1066      1.00000
      6      -0.3427      1.00000
      7       2.7962      1.00100
      8       5.5959     -0.00000
      9       6.3523     -0.00000
     10       8.0476     -0.00000
     11       8.7902      0.00000
     12       8.8905      0.00000
     13       9.3348      0.00000
     14      10.1097      0.00000
     15      11.6017      0.00000
     16      12.4490      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6272      1.00000
      2      -8.7106      1.00000
      3      -7.3388      1.00000
      4      -5.4899      1.00000
      5      -3.1066      1.00000
      6      -0.3427      1.00000
      7       2.7962      1.00100
      8       5.5959     -0.00000
      9       6.3523     -0.00000
     10       8.0476     -0.00000
     11       8.7902      0.00000
     12       8.8905      0.00000
     13       9.3348      0.00000
     14      10.1097      0.00000
     15      11.6017      0.00000
     16      12.5036      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6272      1.00000
      2      -8.7106      1.00000
      3      -7.3388      1.00000
      4      -5.4899      1.00000
      5      -3.1066      1.00000
      6      -0.3427      1.00000
      7       2.7962      1.00100
      8       5.5959     -0.00000
      9       6.3523     -0.00000
     10       8.0476     -0.00000
     11       8.7902      0.00000
     12       8.8905      0.00000
     13       9.3348      0.00000
     14      10.1097      0.00000
     15      11.6017      0.00000
     16      12.6510      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1217      1.00000
      2      -7.2035      1.00000
      3      -5.8262      1.00000
      4      -3.9698      1.00000
      5      -1.5750      1.00000
      6       1.1240      1.00000
      7       3.5974     -0.02895
      8       4.4501     -0.00000
      9       5.0508     -0.00000
     10       6.1174     -0.00000
     11       7.0566     -0.00000
     12       7.6407     -0.00000
     13       7.8469     -0.00000
     14       9.7342      0.00000
     15      10.1218      0.00000
     16      10.3418      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1217      1.00000
      2      -7.2035      1.00000
      3      -5.8262      1.00000
      4      -3.9698      1.00000
      5      -1.5750      1.00000
      6       1.1240      1.00000
      7       3.5974     -0.02895
      8       4.4501     -0.00000
      9       5.0508     -0.00000
     10       6.1174     -0.00000
     11       7.0566     -0.00000
     12       7.6407     -0.00000
     13       7.8469     -0.00000
     14       9.7342      0.00000
     15      10.1218      0.00000
     16      10.3418      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1217      1.00000
      2      -7.2035      1.00000
      3      -5.8262      1.00000
      4      -3.9698      1.00000
      5      -1.5750      1.00000
      6       1.1240      1.00000
      7       3.5974     -0.02895
      8       4.4501     -0.00000
      9       5.0508     -0.00000
     10       6.1174     -0.00000
     11       7.0566     -0.00000
     12       7.6407     -0.00000
     13       7.8469     -0.00000
     14       9.7342      0.00000
     15      10.1218      0.00000
     16      10.3418      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.0880      1.00000
      3      -3.7095      1.00000
      4      -1.8710      1.00000
      5      -0.0735      1.00000
      6       0.3687      1.00000
      7       1.2383      1.00000
      8       2.4990      1.00000
      9       3.3985      0.14158
     10       4.2300     -0.00000
     11       6.2113     -0.00000
     12       6.5471     -0.00000
     13       8.5823     -0.00000
     14       9.0143      0.00000
     15       9.3732      0.00000
     16      10.5635      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.0880      1.00000
      3      -3.7095      1.00000
      4      -1.8710      1.00000
      5      -0.0735      1.00000
      6       0.3687      1.00000
      7       1.2383      1.00000
      8       2.4990      1.00000
      9       3.3985      0.14158
     10       4.2300     -0.00000
     11       6.2113     -0.00000
     12       6.5471     -0.00000
     13       8.5823     -0.00000
     14       9.0143      0.00000
     15       9.3732      0.00000
     16      10.5632      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.0880      1.00000
      3      -3.7095      1.00000
      4      -1.8710      1.00000
      5      -0.0735      1.00000
      6       0.3687      1.00000
      7       1.2383      1.00000
      8       2.4990      1.00000
      9       3.3985      0.14158
     10       4.2300     -0.00000
     11       6.2113     -0.00000
     12       6.5471     -0.00000
     13       8.5823     -0.00000
     14       9.0143      0.00000
     15       9.3732      0.00000
     16      10.5630      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2968      1.00000
      2      -3.2642      1.00000
      3      -2.3821      1.00000
      4      -2.3694      1.00000
      5      -1.2437      1.00000
      6      -0.8440      1.00000
      7       0.6785      1.00000
      8       1.3815      1.00000
      9       3.3662      0.24474
     10       3.4769     -0.00612
     11       5.7064     -0.00000
     12       6.0327     -0.00000
     13       8.3572     -0.00000
     14       8.8456      0.00000
     15      10.3250      0.00000
     16      10.5589      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2968      1.00000
      2      -3.2642      1.00000
      3      -2.3821      1.00000
      4      -2.3694      1.00000
      5      -1.2437      1.00000
      6      -0.8440      1.00000
      7       0.6785      1.00000
      8       1.3815      1.00000
      9       3.3662      0.24473
     10       3.4769     -0.00612
     11       5.7064     -0.00000
     12       6.0327     -0.00000
     13       8.3572     -0.00000
     14       8.8456      0.00000
     15      10.3250      0.00000
     16      10.5586      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2968      1.00000
      2      -3.2642      1.00000
      3      -2.3821      1.00000
      4      -2.3694      1.00000
      5      -1.2437      1.00000
      6      -0.8440      1.00000
      7       0.6785      1.00000
      8       1.3815      1.00000
      9       3.3662      0.24473
     10       3.4769     -0.00612
     11       5.7064     -0.00000
     12       6.0327     -0.00000
     13       8.3572     -0.00000
     14       8.8456      0.00000
     15      10.3250      0.00000
     16      10.5588      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9279      1.00000
      2      -9.0117      1.00000
      3      -7.6411      1.00000
      4      -5.7943      1.00000
      5      -3.4162      1.00000
      6      -0.6444      1.00000
      7       2.5059      1.00000
      8       5.3643     -0.00000
      9       6.1118     -0.00000
     10       8.5990     -0.00000
     11       8.6077     -0.00000
     12      10.5343      0.00000
     13      10.5860      0.00000
     14      11.0781      0.00000
     15      11.2397      0.00000
     16      12.0876      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9279      1.00000
      2      -9.0117      1.00000
      3      -7.6411      1.00000
      4      -5.7943      1.00000
      5      -3.4162      1.00000
      6      -0.6444      1.00000
      7       2.5059      1.00000
      8       5.3643     -0.00000
      9       6.1118     -0.00000
     10       8.5990     -0.00000
     11       8.6077     -0.00000
     12      10.5343      0.00000
     13      10.5860      0.00000
     14      11.0781      0.00000
     15      11.2397      0.00000
     16      12.0894      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9279      1.00000
      2      -9.0117      1.00000
      3      -7.6411      1.00000
      4      -5.7943      1.00000
      5      -3.4162      1.00000
      6      -0.6444      1.00000
      7       2.5059      1.00000
      8       5.3643     -0.00000
      9       6.1118     -0.00000
     10       8.5990     -0.00000
     11       8.6077     -0.00000
     12      10.5343      0.00000
     13      10.5860      0.00000
     14      11.0781      0.00000
     15      11.2397      0.00000
     16      12.0879      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7242      1.00000
      2      -7.8066      1.00000
      3      -6.4315      1.00000
      4      -4.5771      1.00000
      5      -2.1828      1.00000
      6       0.5532      1.00000
      7       3.6152     -0.02487
      8       5.8797     -0.00000
      9       6.7013     -0.00000
     10       7.0951     -0.00000
     11       7.1892     -0.00000
     12       8.2625     -0.00000
     13       8.8466      0.00000
     14       9.4221      0.00000
     15       9.7750      0.00000
     16       9.9613      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7242      1.00000
      2      -7.8066      1.00000
      3      -6.4315      1.00000
      4      -4.5771      1.00000
      5      -2.1828      1.00000
      6       0.5532      1.00000
      7       3.6152     -0.02487
      8       5.8797     -0.00000
      9       6.7013     -0.00000
     10       7.0951     -0.00000
     11       7.1892     -0.00000
     12       8.2625     -0.00000
     13       8.8466      0.00000
     14       9.4220      0.00000
     15       9.7715      0.00000
     16       9.9607      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7242      1.00000
      2      -7.8066      1.00000
      3      -6.4315      1.00000
      4      -4.5771      1.00000
      5      -2.1828      1.00000
      6       0.5532      1.00000
      7       3.6152     -0.02487
      8       5.8797     -0.00000
      9       6.7013     -0.00000
     10       7.0951     -0.00000
     11       7.1892     -0.00000
     12       8.2625     -0.00000
     13       8.8466      0.00000
     14       9.4220      0.00000
     15       9.7737      0.00000
     16       9.9546      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7242      1.00000
      2      -7.8066      1.00000
      3      -6.4315      1.00000
      4      -4.5771      1.00000
      5      -2.1828      1.00000
      6       0.5532      1.00000
      7       3.6152     -0.02487
      8       5.8797     -0.00000
      9       6.7013     -0.00000
     10       7.0951     -0.00000
     11       7.1892     -0.00000
     12       8.2625     -0.00000
     13       8.8466      0.00000
     14       9.4219      0.00000
     15       9.7729      0.00000
     16       9.9607      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7242      1.00000
      2      -7.8066      1.00000
      3      -6.4315      1.00000
      4      -4.5771      1.00000
      5      -2.1828      1.00000
      6       0.5532      1.00000
      7       3.6152     -0.02487
      8       5.8797     -0.00000
      9       6.7013     -0.00000
     10       7.0951     -0.00000
     11       7.1892     -0.00000
     12       8.2625     -0.00000
     13       8.8466      0.00000
     14       9.4220      0.00000
     15       9.7753      0.00000
     16       9.9548      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7242      1.00000
      2      -7.8066      1.00000
      3      -6.4315      1.00000
      4      -4.5771      1.00000
      5      -2.1828      1.00000
      6       0.5532      1.00000
      7       3.6152     -0.02487
      8       5.8797     -0.00000
      9       6.7013     -0.00000
     10       7.0951     -0.00000
     11       7.1892     -0.00000
     12       8.2625     -0.00000
     13       8.8466      0.00000
     14       9.4219      0.00000
     15       9.7722      0.00000
     16       9.9436      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9137      1.00000
      2      -5.9948      1.00000
      3      -4.6155      1.00000
      4      -2.7600      1.00000
      5      -0.3942      1.00000
      6       1.8539      1.00000
      7       2.4865      1.00000
      8       3.2726      0.62808
      9       4.4691     -0.00000
     10       5.4723     -0.00000
     11       6.1475     -0.00000
     12       7.5024     -0.00000
     13       8.0940     -0.00000
     14       8.3802     -0.00000
     15       8.6895     -0.00000
     16       8.9403      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9137      1.00000
      2      -5.9948      1.00000
      3      -4.6155      1.00000
      4      -2.7600      1.00000
      5      -0.3942      1.00000
      6       1.8539      1.00000
      7       2.4865      1.00000
      8       3.2726      0.62808
      9       4.4691     -0.00000
     10       5.4723     -0.00000
     11       6.1475     -0.00000
     12       7.5024     -0.00000
     13       8.0940     -0.00000
     14       8.3802     -0.00000
     15       8.6895     -0.00000
     16       8.9403      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9137      1.00000
      2      -5.9948      1.00000
      3      -4.6155      1.00000
      4      -2.7600      1.00000
      5      -0.3942      1.00000
      6       1.8539      1.00000
      7       2.4865      1.00000
      8       3.2726      0.62808
      9       4.4691     -0.00000
     10       5.4723     -0.00000
     11       6.1475     -0.00000
     12       7.5024     -0.00000
     13       8.0940     -0.00000
     14       8.3802     -0.00000
     15       8.6895     -0.00000
     16       8.9403      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9137      1.00000
      2      -5.9948      1.00000
      3      -4.6155      1.00000
      4      -2.7600      1.00000
      5      -0.3942      1.00000
      6       1.8539      1.00000
      7       2.4865      1.00000
      8       3.2726      0.62808
      9       4.4691     -0.00000
     10       5.4723     -0.00000
     11       6.1475     -0.00000
     12       7.5024     -0.00000
     13       8.0940     -0.00000
     14       8.3802     -0.00000
     15       8.6895     -0.00000
     16       8.9403      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9137      1.00000
      2      -5.9948      1.00000
      3      -4.6155      1.00000
      4      -2.7600      1.00000
      5      -0.3942      1.00000
      6       1.8539      1.00000
      7       2.4865      1.00000
      8       3.2726      0.62808
      9       4.4691     -0.00000
     10       5.4723     -0.00000
     11       6.1475     -0.00000
     12       7.5024     -0.00000
     13       8.0940     -0.00000
     14       8.3802     -0.00000
     15       8.6895     -0.00000
     16       8.9403      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9137      1.00000
      2      -5.9948      1.00000
      3      -4.6155      1.00000
      4      -2.7600      1.00000
      5      -0.3942      1.00000
      6       1.8539      1.00000
      7       2.4865      1.00000
      8       3.2726      0.62808
      9       4.4691     -0.00000
     10       5.4723     -0.00000
     11       6.1475     -0.00000
     12       7.5024     -0.00000
     13       8.0940     -0.00000
     14       8.3802     -0.00000
     15       8.6895     -0.00000
     16       8.9403      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4899      1.00000
      2      -3.5751      1.00000
      3      -2.2130      1.00000
      4      -1.4703      1.00000
      5      -0.7164      1.00000
      6      -0.3272      1.00000
      7       0.9218      1.00000
      8       2.2822      1.00000
      9       2.8531      1.00330
     10       4.7175     -0.00000
     11       5.0586     -0.00000
     12       6.9511     -0.00000
     13       7.4675     -0.00000
     14       7.7830     -0.00000
     15       8.4456     -0.00000
     16       9.3522      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4899      1.00000
      2      -3.5751      1.00000
      3      -2.2130      1.00000
      4      -1.4703      1.00000
      5      -0.7164      1.00000
      6      -0.3272      1.00000
      7       0.9218      1.00000
      8       2.2822      1.00000
      9       2.8531      1.00330
     10       4.7175     -0.00000
     11       5.0586     -0.00000
     12       6.9511     -0.00000
     13       7.4675     -0.00000
     14       7.7830     -0.00000
     15       8.4456     -0.00000
     16       9.3524      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4899      1.00000
      2      -3.5751      1.00000
      3      -2.2130      1.00000
      4      -1.4703      1.00000
      5      -0.7164      1.00000
      6      -0.3272      1.00000
      7       0.9218      1.00000
      8       2.2822      1.00000
      9       2.8531      1.00330
     10       4.7175     -0.00000
     11       5.0586     -0.00000
     12       6.9511     -0.00000
     13       7.4675     -0.00000
     14       7.7830     -0.00000
     15       8.4456     -0.00000
     16       9.3522      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4899      1.00000
      2      -3.5751      1.00000
      3      -2.2130      1.00000
      4      -1.4703      1.00000
      5      -0.7164      1.00000
      6      -0.3272      1.00000
      7       0.9218      1.00000
      8       2.2822      1.00000
      9       2.8531      1.00330
     10       4.7175     -0.00000
     11       5.0586     -0.00000
     12       6.9511     -0.00000
     13       7.4675     -0.00000
     14       7.7830     -0.00000
     15       8.4456     -0.00000
     16       9.3522      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4899      1.00000
      2      -3.5751      1.00000
      3      -2.2130      1.00000
      4      -1.4703      1.00000
      5      -0.7164      1.00000
      6      -0.3272      1.00000
      7       0.9218      1.00000
      8       2.2822      1.00000
      9       2.8531      1.00330
     10       4.7175     -0.00000
     11       5.0586     -0.00000
     12       6.9511     -0.00000
     13       7.4675     -0.00000
     14       7.7830     -0.00000
     15       8.4456     -0.00000
     16       9.3542      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4899      1.00000
      2      -3.5751      1.00000
      3      -2.2130      1.00000
      4      -1.4703      1.00000
      5      -0.7164      1.00000
      6      -0.3272      1.00000
      7       0.9218      1.00000
      8       2.2822      1.00000
      9       2.8531      1.00330
     10       4.7175     -0.00000
     11       5.0586     -0.00000
     12       6.9511     -0.00000
     13       7.4675     -0.00000
     14       7.7830     -0.00000
     15       8.4456     -0.00000
     16       9.3522      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2152      1.00000
      2      -6.2966      1.00000
      3      -4.9180      1.00000
      4      -3.0601      1.00000
      5      -0.6723      1.00000
      6       1.9755      1.00000
      7       4.2987     -0.00000
      8       4.7370     -0.00000
      9       5.3355     -0.00000
     10       5.6234     -0.00000
     11       6.1104     -0.00000
     12       6.6331     -0.00000
     13       7.1526     -0.00000
     14       7.8161     -0.00000
     15       8.3869     -0.00000
     16       8.6806     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2152      1.00000
      2      -6.2966      1.00000
      3      -4.9180      1.00000
      4      -3.0601      1.00000
      5      -0.6723      1.00000
      6       1.9755      1.00000
      7       4.2987     -0.00000
      8       4.7370     -0.00000
      9       5.3355     -0.00000
     10       5.6234     -0.00000
     11       6.1104     -0.00000
     12       6.6331     -0.00000
     13       7.1526     -0.00000
     14       7.8161     -0.00000
     15       8.3869     -0.00000
     16       8.6873     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2152      1.00000
      2      -6.2966      1.00000
      3      -4.9180      1.00000
      4      -3.0601      1.00000
      5      -0.6723      1.00000
      6       1.9755      1.00000
      7       4.2987     -0.00000
      8       4.7370     -0.00000
      9       5.3355     -0.00000
     10       5.6234     -0.00000
     11       6.1104     -0.00000
     12       6.6331     -0.00000
     13       7.1526     -0.00000
     14       7.8161     -0.00000
     15       8.3870     -0.00000
     16       8.6793     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -4.1768      1.00000
      3      -2.8042      1.00000
      4      -0.9765      1.00000
      5       0.8200      1.00000
      6       1.2364      1.00000
      7       2.0916      1.00000
      8       3.2686      0.64399
      9       3.7589     -0.00294
     10       4.2927     -0.00000
     11       4.7338     -0.00000
     12       5.1951     -0.00000
     13       6.2614     -0.00000
     14       7.2327     -0.00000
     15       7.5708     -0.00000
     16       7.9809     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -4.1768      1.00000
      3      -2.8042      1.00000
      4      -0.9765      1.00000
      5       0.8200      1.00000
      6       1.2364      1.00000
      7       2.0916      1.00000
      8       3.2686      0.64399
      9       3.7589     -0.00294
     10       4.2927     -0.00000
     11       4.7338     -0.00000
     12       5.1951     -0.00000
     13       6.2614     -0.00000
     14       7.2327     -0.00000
     15       7.5708     -0.00000
     16       7.9809     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -4.1768      1.00000
      3      -2.8042      1.00000
      4      -0.9765      1.00000
      5       0.8200      1.00000
      6       1.2364      1.00000
      7       2.0916      1.00000
      8       3.2686      0.64399
      9       3.7589     -0.00294
     10       4.2927     -0.00000
     11       4.7338     -0.00000
     12       5.1951     -0.00000
     13       6.2614     -0.00000
     14       7.2327     -0.00000
     15       7.5708     -0.00000
     16       7.9809     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -4.1768      1.00000
      3      -2.8042      1.00000
      4      -0.9765      1.00000
      5       0.8200      1.00000
      6       1.2364      1.00000
      7       2.0916      1.00000
      8       3.2686      0.64399
      9       3.7589     -0.00294
     10       4.2927     -0.00000
     11       4.7338     -0.00000
     12       5.1951     -0.00000
     13       6.2614     -0.00000
     14       7.2327     -0.00000
     15       7.5708     -0.00000
     16       7.9809     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -4.1768      1.00000
      3      -2.8042      1.00000
      4      -0.9765      1.00000
      5       0.8200      1.00000
      6       1.2364      1.00000
      7       2.0916      1.00000
      8       3.2686      0.64399
      9       3.7589     -0.00294
     10       4.2927     -0.00000
     11       4.7338     -0.00000
     12       5.1951     -0.00000
     13       6.2614     -0.00000
     14       7.2327     -0.00000
     15       7.5708     -0.00000
     16       7.9809     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -4.1768      1.00000
      3      -2.8042      1.00000
      4      -0.9765      1.00000
      5       0.8200      1.00000
      6       1.2364      1.00000
      7       2.0916      1.00000
      8       3.2686      0.64400
      9       3.7589     -0.00294
     10       4.2927     -0.00000
     11       4.7338     -0.00000
     12       5.1951     -0.00000
     13       6.2614     -0.00000
     14       7.2327     -0.00000
     15       7.5708     -0.00000
     16       7.9809     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3798      1.00000
      2      -2.3431      1.00000
      3      -1.4733      1.00000
      4      -1.4594      1.00000
      5      -0.3590      1.00000
      6       0.0391      1.00000
      7       1.5390      1.00000
      8       2.2225      1.00000
      9       3.4100      0.11318
     10       3.7026     -0.00807
     11       4.4111     -0.00000
     12       5.1315     -0.00000
     13       6.1083     -0.00000
     14       6.6769     -0.00000
     15       6.9328     -0.00000
     16       7.6756     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3798      1.00000
      2      -2.3431      1.00000
      3      -1.4733      1.00000
      4      -1.4594      1.00000
      5      -0.3590      1.00000
      6       0.0391      1.00000
      7       1.5390      1.00000
      8       2.2225      1.00000
      9       3.4100      0.11319
     10       3.7026     -0.00807
     11       4.4111     -0.00000
     12       5.1315     -0.00000
     13       6.1083     -0.00000
     14       6.6769     -0.00000
     15       6.9328     -0.00000
     16       7.6756     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3798      1.00000
      2      -2.3431      1.00000
      3      -1.4733      1.00000
      4      -1.4594      1.00000
      5      -0.3590      1.00000
      6       0.0391      1.00000
      7       1.5390      1.00000
      8       2.2225      1.00000
      9       3.4100      0.11318
     10       3.7026     -0.00807
     11       4.4111     -0.00000
     12       5.1315     -0.00000
     13       6.1083     -0.00000
     14       6.6769     -0.00000
     15       6.9328     -0.00000
     16       7.6756     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6582      1.00000
      2      -1.7585      1.00000
      3      -0.4394      1.00000
      4       0.3208      1.00000
      5       0.3701      1.00000
      6       0.9603      1.00000
      7       1.1687      1.00000
      8       1.4405      1.00000
      9       2.5816      1.00000
     10       2.5886      1.00000
     11       4.4090     -0.00000
     12       4.4625     -0.00000
     13       5.0752     -0.00000
     14       6.4645     -0.00000
     15       6.9474     -0.00000
     16       6.9677     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6582      1.00000
      2      -1.7585      1.00000
      3      -0.4394      1.00000
      4       0.3208      1.00000
      5       0.3701      1.00000
      6       0.9603      1.00000
      7       1.1687      1.00000
      8       1.4405      1.00000
      9       2.5816      1.00000
     10       2.5886      1.00000
     11       4.4090     -0.00000
     12       4.4625     -0.00000
     13       5.0752     -0.00000
     14       6.4645     -0.00000
     15       6.9474     -0.00000
     16       6.9677     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6582      1.00000
      2      -1.7585      1.00000
      3      -0.4394      1.00000
      4       0.3208      1.00000
      5       0.3701      1.00000
      6       0.9603      1.00000
      7       1.1687      1.00000
      8       1.4405      1.00000
      9       2.5816      1.00000
     10       2.5886      1.00000
     11       4.4090     -0.00000
     12       4.4625     -0.00000
     13       5.0752     -0.00000
     14       6.4645     -0.00000
     15       6.9474     -0.00000
     16       6.9677     -0.00000
 Fermi energy:         3.3031734958

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8296      1.00000
      2      -9.9145      1.00000
      3      -8.5477      1.00000
      4      -6.7080      1.00000
      5      -4.3487      1.00000
      6      -1.5550      1.00000
      7       1.5942      1.00000
      8       4.5873     -0.00000
      9       5.3622     -0.00000
     10       7.9054     -0.00000
     11       7.9544     -0.00000
     12      11.8749      0.00000
     13      12.1631      0.00000
     14      16.1240      0.00000
     15      16.1298      0.00000
     16      16.1908      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5291      1.00000
      2      -9.6136      1.00000
      3      -8.2455      1.00000
      4      -6.4034      1.00000
      5      -4.0374      1.00000
      6      -1.2509      1.00000
      7       1.9031      1.00000
      8       4.8514     -0.00000
      9       5.6136     -0.00000
     10       8.1469     -0.00000
     11       8.1923     -0.00000
     12      12.0265      0.00000
     13      12.2751      0.00000
     14      12.5221      0.00000
     15      13.2914      0.00000
     16      14.1843      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5291      1.00000
      2      -9.6136      1.00000
      3      -8.2455      1.00000
      4      -6.4034      1.00000
      5      -4.0374      1.00000
      6      -1.2509      1.00000
      7       1.9031      1.00000
      8       4.8514     -0.00000
      9       5.6136     -0.00000
     10       8.1469     -0.00000
     11       8.1923     -0.00000
     12      12.0265      0.00000
     13      12.2751      0.00000
     14      12.5221      0.00000
     15      13.2914      0.00000
     16      14.0749      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5291      1.00000
      2      -9.6136      1.00000
      3      -8.2455      1.00000
      4      -6.4034      1.00000
      5      -4.0374      1.00000
      6      -1.2509      1.00000
      7       1.9031      1.00000
      8       4.8514     -0.00000
      9       5.6136     -0.00000
     10       8.1469     -0.00000
     11       8.1923     -0.00000
     12      12.0265      0.00000
     13      12.2751      0.00000
     14      12.5221      0.00000
     15      13.2914      0.00000
     16      14.1324      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6272      1.00000
      2      -8.7107      1.00000
      3      -7.3389      1.00000
      4      -5.4899      1.00000
      5      -3.1066      1.00000
      6      -0.3427      1.00000
      7       2.7962      1.00100
      8       5.5959     -0.00000
      9       6.3523     -0.00000
     10       8.0476     -0.00000
     11       8.7902      0.00000
     12       8.8905      0.00000
     13       9.3348      0.00000
     14      10.1097      0.00000
     15      11.6017      0.00000
     16      12.4520      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6272      1.00000
      2      -8.7107      1.00000
      3      -7.3389      1.00000
      4      -5.4899      1.00000
      5      -3.1066      1.00000
      6      -0.3427      1.00000
      7       2.7962      1.00100
      8       5.5959     -0.00000
      9       6.3523     -0.00000
     10       8.0476     -0.00000
     11       8.7902      0.00000
     12       8.8905      0.00000
     13       9.3348      0.00000
     14      10.1097      0.00000
     15      11.6017      0.00000
     16      12.6573      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6272      1.00000
      2      -8.7107      1.00000
      3      -7.3389      1.00000
      4      -5.4899      1.00000
      5      -3.1066      1.00000
      6      -0.3427      1.00000
      7       2.7962      1.00100
      8       5.5959     -0.00000
      9       6.3523     -0.00000
     10       8.0476     -0.00000
     11       8.7902      0.00000
     12       8.8905      0.00000
     13       9.3348      0.00000
     14      10.1097      0.00000
     15      11.6017      0.00000
     16      12.4484      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1217      1.00000
      2      -7.2035      1.00000
      3      -5.8262      1.00000
      4      -3.9698      1.00000
      5      -1.5750      1.00000
      6       1.1240      1.00000
      7       3.5974     -0.02895
      8       4.4500     -0.00000
      9       5.0508     -0.00000
     10       6.1174     -0.00000
     11       7.0566     -0.00000
     12       7.6407     -0.00000
     13       7.8469     -0.00000
     14       9.7342      0.00000
     15      10.1218      0.00000
     16      10.3418      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1217      1.00000
      2      -7.2035      1.00000
      3      -5.8262      1.00000
      4      -3.9698      1.00000
      5      -1.5750      1.00000
      6       1.1240      1.00000
      7       3.5974     -0.02895
      8       4.4500     -0.00000
      9       5.0508     -0.00000
     10       6.1174     -0.00000
     11       7.0566     -0.00000
     12       7.6407     -0.00000
     13       7.8469     -0.00000
     14       9.7342      0.00000
     15      10.1218      0.00000
     16      10.3418      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1217      1.00000
      2      -7.2035      1.00000
      3      -5.8262      1.00000
      4      -3.9698      1.00000
      5      -1.5750      1.00000
      6       1.1240      1.00000
      7       3.5974     -0.02895
      8       4.4500     -0.00000
      9       5.0508     -0.00000
     10       6.1174     -0.00000
     11       7.0566     -0.00000
     12       7.6407     -0.00000
     13       7.8469     -0.00000
     14       9.7342      0.00000
     15      10.1218      0.00000
     16      10.3418      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.0880      1.00000
      3      -3.7095      1.00000
      4      -1.8710      1.00000
      5      -0.0735      1.00000
      6       0.3687      1.00000
      7       1.2383      1.00000
      8       2.4990      1.00000
      9       3.3985      0.14160
     10       4.2300     -0.00000
     11       6.2113     -0.00000
     12       6.5471     -0.00000
     13       8.5823     -0.00000
     14       9.0143      0.00000
     15       9.3733      0.00000
     16      10.5624      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.0880      1.00000
      3      -3.7095      1.00000
      4      -1.8710      1.00000
      5      -0.0735      1.00000
      6       0.3687      1.00000
      7       1.2383      1.00000
      8       2.4990      1.00000
      9       3.3985      0.14161
     10       4.2300     -0.00000
     11       6.2113     -0.00000
     12       6.5471     -0.00000
     13       8.5823     -0.00000
     14       9.0143      0.00000
     15       9.3733      0.00000
     16      10.5633      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0071      1.00000
      2      -5.0880      1.00000
      3      -3.7095      1.00000
      4      -1.8710      1.00000
      5      -0.0735      1.00000
      6       0.3687      1.00000
      7       1.2383      1.00000
      8       2.4990      1.00000
      9       3.3985      0.14161
     10       4.2300     -0.00000
     11       6.2113     -0.00000
     12       6.5471     -0.00000
     13       8.5823     -0.00000
     14       9.0143      0.00000
     15       9.3733      0.00000
     16      10.5624      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2968      1.00000
      2      -3.2642      1.00000
      3      -2.3821      1.00000
      4      -2.3694      1.00000
      5      -1.2437      1.00000
      6      -0.8440      1.00000
      7       0.6785      1.00000
      8       1.3815      1.00000
      9       3.3662      0.24476
     10       3.4769     -0.00611
     11       5.7064     -0.00000
     12       6.0327     -0.00000
     13       8.3572     -0.00000
     14       8.8456      0.00000
     15      10.3249      0.00000
     16      10.5593      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2968      1.00000
      2      -3.2642      1.00000
      3      -2.3821      1.00000
      4      -2.3694      1.00000
      5      -1.2437      1.00000
      6      -0.8440      1.00000
      7       0.6785      1.00000
      8       1.3815      1.00000
      9       3.3661      0.24477
     10       3.4769     -0.00611
     11       5.7064     -0.00000
     12       6.0327     -0.00000
     13       8.3572     -0.00000
     14       8.8456      0.00000
     15      10.3250      0.00000
     16      10.5586      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2968      1.00000
      2      -3.2642      1.00000
      3      -2.3821      1.00000
      4      -2.3694      1.00000
      5      -1.2437      1.00000
      6      -0.8440      1.00000
      7       0.6785      1.00000
      8       1.3815      1.00000
      9       3.3661      0.24478
     10       3.4769     -0.00611
     11       5.7064     -0.00000
     12       6.0327     -0.00000
     13       8.3572     -0.00000
     14       8.8456      0.00000
     15      10.3250      0.00000
     16      10.5586      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9279      1.00000
      2      -9.0117      1.00000
      3      -7.6412      1.00000
      4      -5.7944      1.00000
      5      -3.4162      1.00000
      6      -0.6444      1.00000
      7       2.5059      1.00000
      8       5.3643     -0.00000
      9       6.1118     -0.00000
     10       8.5990     -0.00000
     11       8.6077     -0.00000
     12      10.5343      0.00000
     13      10.5860      0.00000
     14      11.0781      0.00000
     15      11.2397      0.00000
     16      12.0881      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9279      1.00000
      2      -9.0117      1.00000
      3      -7.6412      1.00000
      4      -5.7944      1.00000
      5      -3.4162      1.00000
      6      -0.6444      1.00000
      7       2.5059      1.00000
      8       5.3643     -0.00000
      9       6.1118     -0.00000
     10       8.5990     -0.00000
     11       8.6077     -0.00000
     12      10.5343      0.00000
     13      10.5860      0.00000
     14      11.0781      0.00000
     15      11.2397      0.00000
     16      12.0875      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9279      1.00000
      2      -9.0117      1.00000
      3      -7.6412      1.00000
      4      -5.7944      1.00000
      5      -3.4162      1.00000
      6      -0.6444      1.00000
      7       2.5059      1.00000
      8       5.3643     -0.00000
      9       6.1118     -0.00000
     10       8.5990     -0.00000
     11       8.6077     -0.00000
     12      10.5343      0.00000
     13      10.5860      0.00000
     14      11.0781      0.00000
     15      11.2397      0.00000
     16      12.0897      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7242      1.00000
      2      -7.8066      1.00000
      3      -6.4315      1.00000
      4      -4.5771      1.00000
      5      -2.1828      1.00000
      6       0.5532      1.00000
      7       3.6152     -0.02487
      8       5.8797     -0.00000
      9       6.7013     -0.00000
     10       7.0951     -0.00000
     11       7.1892     -0.00000
     12       8.2625     -0.00000
     13       8.8465      0.00000
     14       9.4219      0.00000
     15       9.7734      0.00000
     16       9.9585      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7242      1.00000
      2      -7.8066      1.00000
      3      -6.4315      1.00000
      4      -4.5771      1.00000
      5      -2.1828      1.00000
      6       0.5532      1.00000
      7       3.6152     -0.02487
      8       5.8797     -0.00000
      9       6.7013     -0.00000
     10       7.0951     -0.00000
     11       7.1892     -0.00000
     12       8.2625     -0.00000
     13       8.8465      0.00000
     14       9.4219      0.00000
     15       9.7754      0.00000
     16       9.9587      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7242      1.00000
      2      -7.8066      1.00000
      3      -6.4315      1.00000
      4      -4.5771      1.00000
      5      -2.1828      1.00000
      6       0.5532      1.00000
      7       3.6152     -0.02487
      8       5.8797     -0.00000
      9       6.7013     -0.00000
     10       7.0951     -0.00000
     11       7.1892     -0.00000
     12       8.2625     -0.00000
     13       8.8465      0.00000
     14       9.4223      0.00000
     15       9.7750      0.00000
     16       9.9592      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7242      1.00000
      2      -7.8066      1.00000
      3      -6.4315      1.00000
      4      -4.5771      1.00000
      5      -2.1828      1.00000
      6       0.5532      1.00000
      7       3.6152     -0.02487
      8       5.8797     -0.00000
      9       6.7013     -0.00000
     10       7.0951     -0.00000
     11       7.1892     -0.00000
     12       8.2625     -0.00000
     13       8.8465      0.00000
     14       9.4218      0.00000
     15       9.7748      0.00000
     16       9.9610      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7242      1.00000
      2      -7.8066      1.00000
      3      -6.4315      1.00000
      4      -4.5771      1.00000
      5      -2.1828      1.00000
      6       0.5532      1.00000
      7       3.6152     -0.02487
      8       5.8797     -0.00000
      9       6.7013     -0.00000
     10       7.0951     -0.00000
     11       7.1892     -0.00000
     12       8.2625     -0.00000
     13       8.8465      0.00000
     14       9.4219      0.00000
     15       9.7712      0.00000
     16       9.9598      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7242      1.00000
      2      -7.8066      1.00000
      3      -6.4315      1.00000
      4      -4.5771      1.00000
      5      -2.1828      1.00000
      6       0.5532      1.00000
      7       3.6152     -0.02487
      8       5.8797     -0.00000
      9       6.7013     -0.00000
     10       7.0951     -0.00000
     11       7.1892     -0.00000
     12       8.2625     -0.00000
     13       8.8465      0.00000
     14       9.4220      0.00000
     15       9.7781      0.00000
     16       9.9570      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9137      1.00000
      2      -5.9948      1.00000
      3      -4.6155      1.00000
      4      -2.7600      1.00000
      5      -0.3942      1.00000
      6       1.8539      1.00000
      7       2.4865      1.00000
      8       3.2725      0.62815
      9       4.4691     -0.00000
     10       5.4723     -0.00000
     11       6.1475     -0.00000
     12       7.5024     -0.00000
     13       8.0940     -0.00000
     14       8.3802     -0.00000
     15       8.6895     -0.00000
     16       8.9403      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9137      1.00000
      2      -5.9948      1.00000
      3      -4.6155      1.00000
      4      -2.7600      1.00000
      5      -0.3942      1.00000
      6       1.8539      1.00000
      7       2.4865      1.00000
      8       3.2725      0.62815
      9       4.4691     -0.00000
     10       5.4723     -0.00000
     11       6.1475     -0.00000
     12       7.5024     -0.00000
     13       8.0940     -0.00000
     14       8.3802     -0.00000
     15       8.6895     -0.00000
     16       8.9403      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9137      1.00000
      2      -5.9948      1.00000
      3      -4.6155      1.00000
      4      -2.7600      1.00000
      5      -0.3942      1.00000
      6       1.8539      1.00000
      7       2.4865      1.00000
      8       3.2725      0.62815
      9       4.4691     -0.00000
     10       5.4723     -0.00000
     11       6.1475     -0.00000
     12       7.5024     -0.00000
     13       8.0940     -0.00000
     14       8.3802     -0.00000
     15       8.6895     -0.00000
     16       8.9403      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9137      1.00000
      2      -5.9948      1.00000
      3      -4.6155      1.00000
      4      -2.7600      1.00000
      5      -0.3942      1.00000
      6       1.8539      1.00000
      7       2.4865      1.00000
      8       3.2725      0.62815
      9       4.4691     -0.00000
     10       5.4723     -0.00000
     11       6.1475     -0.00000
     12       7.5024     -0.00000
     13       8.0940     -0.00000
     14       8.3802     -0.00000
     15       8.6895     -0.00000
     16       8.9403      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9137      1.00000
      2      -5.9948      1.00000
      3      -4.6155      1.00000
      4      -2.7600      1.00000
      5      -0.3942      1.00000
      6       1.8539      1.00000
      7       2.4865      1.00000
      8       3.2725      0.62815
      9       4.4691     -0.00000
     10       5.4723     -0.00000
     11       6.1475     -0.00000
     12       7.5024     -0.00000
     13       8.0940     -0.00000
     14       8.3802     -0.00000
     15       8.6895     -0.00000
     16       8.9403      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9137      1.00000
      2      -5.9948      1.00000
      3      -4.6155      1.00000
      4      -2.7600      1.00000
      5      -0.3942      1.00000
      6       1.8539      1.00000
      7       2.4865      1.00000
      8       3.2725      0.62815
      9       4.4691     -0.00000
     10       5.4723     -0.00000
     11       6.1475     -0.00000
     12       7.5024     -0.00000
     13       8.0940     -0.00000
     14       8.3802     -0.00000
     15       8.6895     -0.00000
     16       8.9403      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4899      1.00000
      2      -3.5751      1.00000
      3      -2.2130      1.00000
      4      -1.4703      1.00000
      5      -0.7164      1.00000
      6      -0.3273      1.00000
      7       0.9218      1.00000
      8       2.2822      1.00000
      9       2.8531      1.00330
     10       4.7174     -0.00000
     11       5.0586     -0.00000
     12       6.9511     -0.00000
     13       7.4675     -0.00000
     14       7.7829     -0.00000
     15       8.4456     -0.00000
     16       9.3522      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4899      1.00000
      2      -3.5751      1.00000
      3      -2.2130      1.00000
      4      -1.4703      1.00000
      5      -0.7164      1.00000
      6      -0.3273      1.00000
      7       0.9218      1.00000
      8       2.2822      1.00000
      9       2.8531      1.00330
     10       4.7174     -0.00000
     11       5.0586     -0.00000
     12       6.9511     -0.00000
     13       7.4675     -0.00000
     14       7.7829     -0.00000
     15       8.4456     -0.00000
     16       9.3525      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4899      1.00000
      2      -3.5751      1.00000
      3      -2.2130      1.00000
      4      -1.4703      1.00000
      5      -0.7164      1.00000
      6      -0.3273      1.00000
      7       0.9218      1.00000
      8       2.2822      1.00000
      9       2.8531      1.00330
     10       4.7174     -0.00000
     11       5.0586     -0.00000
     12       6.9511     -0.00000
     13       7.4675     -0.00000
     14       7.7829     -0.00000
     15       8.4456     -0.00000
     16       9.3525      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4899      1.00000
      2      -3.5751      1.00000
      3      -2.2130      1.00000
      4      -1.4703      1.00000
      5      -0.7164      1.00000
      6      -0.3273      1.00000
      7       0.9218      1.00000
      8       2.2822      1.00000
      9       2.8531      1.00330
     10       4.7174     -0.00000
     11       5.0586     -0.00000
     12       6.9511     -0.00000
     13       7.4675     -0.00000
     14       7.7829     -0.00000
     15       8.4456     -0.00000
     16       9.3522      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4899      1.00000
      2      -3.5751      1.00000
      3      -2.2130      1.00000
      4      -1.4703      1.00000
      5      -0.7164      1.00000
      6      -0.3273      1.00000
      7       0.9218      1.00000
      8       2.2822      1.00000
      9       2.8531      1.00330
     10       4.7174     -0.00000
     11       5.0586     -0.00000
     12       6.9511     -0.00000
     13       7.4675     -0.00000
     14       7.7829     -0.00000
     15       8.4456     -0.00000
     16       9.3522      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4899      1.00000
      2      -3.5751      1.00000
      3      -2.2130      1.00000
      4      -1.4703      1.00000
      5      -0.7164      1.00000
      6      -0.3273      1.00000
      7       0.9218      1.00000
      8       2.2822      1.00000
      9       2.8531      1.00330
     10       4.7174     -0.00000
     11       5.0586     -0.00000
     12       6.9511     -0.00000
     13       7.4675     -0.00000
     14       7.7829     -0.00000
     15       8.4456     -0.00000
     16       9.3522      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2152      1.00000
      2      -6.2966      1.00000
      3      -4.9180      1.00000
      4      -3.0601      1.00000
      5      -0.6723      1.00000
      6       1.9755      1.00000
      7       4.2986     -0.00000
      8       4.7370     -0.00000
      9       5.3354     -0.00000
     10       5.6234     -0.00000
     11       6.1104     -0.00000
     12       6.6331     -0.00000
     13       7.1526     -0.00000
     14       7.8161     -0.00000
     15       8.3870     -0.00000
     16       8.6858     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2152      1.00000
      2      -6.2966      1.00000
      3      -4.9180      1.00000
      4      -3.0601      1.00000
      5      -0.6723      1.00000
      6       1.9755      1.00000
      7       4.2986     -0.00000
      8       4.7370     -0.00000
      9       5.3354     -0.00000
     10       5.6234     -0.00000
     11       6.1104     -0.00000
     12       6.6331     -0.00000
     13       7.1526     -0.00000
     14       7.8161     -0.00000
     15       8.3869     -0.00000
     16       8.6803     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2152      1.00000
      2      -6.2966      1.00000
      3      -4.9180      1.00000
      4      -3.0601      1.00000
      5      -0.6723      1.00000
      6       1.9755      1.00000
      7       4.2986     -0.00000
      8       4.7370     -0.00000
      9       5.3354     -0.00000
     10       5.6234     -0.00000
     11       6.1104     -0.00000
     12       6.6331     -0.00000
     13       7.1526     -0.00000
     14       7.8161     -0.00000
     15       8.3869     -0.00000
     16       8.6958     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -4.1768      1.00000
      3      -2.8042      1.00000
      4      -0.9765      1.00000
      5       0.8200      1.00000
      6       1.2364      1.00000
      7       2.0916      1.00000
      8       3.2686      0.64406
      9       3.7588     -0.00294
     10       4.2927     -0.00000
     11       4.7338     -0.00000
     12       5.1951     -0.00000
     13       6.2614     -0.00000
     14       7.2327     -0.00000
     15       7.5708     -0.00000
     16       7.9809     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -4.1768      1.00000
      3      -2.8042      1.00000
      4      -0.9765      1.00000
      5       0.8200      1.00000
      6       1.2364      1.00000
      7       2.0916      1.00000
      8       3.2686      0.64406
      9       3.7588     -0.00294
     10       4.2927     -0.00000
     11       4.7338     -0.00000
     12       5.1951     -0.00000
     13       6.2614     -0.00000
     14       7.2327     -0.00000
     15       7.5708     -0.00000
     16       7.9809     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -4.1768      1.00000
      3      -2.8042      1.00000
      4      -0.9765      1.00000
      5       0.8200      1.00000
      6       1.2364      1.00000
      7       2.0916      1.00000
      8       3.2686      0.64406
      9       3.7588     -0.00294
     10       4.2927     -0.00000
     11       4.7338     -0.00000
     12       5.1951     -0.00000
     13       6.2614     -0.00000
     14       7.2327     -0.00000
     15       7.5708     -0.00000
     16       7.9809     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -4.1768      1.00000
      3      -2.8042      1.00000
      4      -0.9765      1.00000
      5       0.8200      1.00000
      6       1.2364      1.00000
      7       2.0916      1.00000
      8       3.2686      0.64405
      9       3.7588     -0.00294
     10       4.2927     -0.00000
     11       4.7338     -0.00000
     12       5.1951     -0.00000
     13       6.2614     -0.00000
     14       7.2327     -0.00000
     15       7.5708     -0.00000
     16       7.9809     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -4.1768      1.00000
      3      -2.8042      1.00000
      4      -0.9765      1.00000
      5       0.8200      1.00000
      6       1.2364      1.00000
      7       2.0916      1.00000
      8       3.2686      0.64406
      9       3.7588     -0.00294
     10       4.2927     -0.00000
     11       4.7338     -0.00000
     12       5.1951     -0.00000
     13       6.2614     -0.00000
     14       7.2327     -0.00000
     15       7.5708     -0.00000
     16       7.9809     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0932      1.00000
      2      -4.1768      1.00000
      3      -2.8042      1.00000
      4      -0.9765      1.00000
      5       0.8200      1.00000
      6       1.2364      1.00000
      7       2.0916      1.00000
      8       3.2686      0.64406
      9       3.7588     -0.00294
     10       4.2927     -0.00000
     11       4.7338     -0.00000
     12       5.1951     -0.00000
     13       6.2614     -0.00000
     14       7.2327     -0.00000
     15       7.5708     -0.00000
     16       7.9809     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3798      1.00000
      2      -2.3431      1.00000
      3      -1.4733      1.00000
      4      -1.4594      1.00000
      5      -0.3590      1.00000
      6       0.0390      1.00000
      7       1.5390      1.00000
      8       2.2225      1.00000
      9       3.4099      0.11322
     10       3.7026     -0.00807
     11       4.4111     -0.00000
     12       5.1315     -0.00000
     13       6.1083     -0.00000
     14       6.6769     -0.00000
     15       6.9328     -0.00000
     16       7.6755     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3798      1.00000
      2      -2.3431      1.00000
      3      -1.4733      1.00000
      4      -1.4594      1.00000
      5      -0.3590      1.00000
      6       0.0391      1.00000
      7       1.5390      1.00000
      8       2.2225      1.00000
      9       3.4099      0.11322
     10       3.7026     -0.00807
     11       4.4111     -0.00000
     12       5.1315     -0.00000
     13       6.1083     -0.00000
     14       6.6769     -0.00000
     15       6.9328     -0.00000
     16       7.6755     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3798      1.00000
      2      -2.3431      1.00000
      3      -1.4733      1.00000
      4      -1.4594      1.00000
      5      -0.3590      1.00000
      6       0.0391      1.00000
      7       1.5390      1.00000
      8       2.2225      1.00000
      9       3.4099      0.11321
     10       3.7026     -0.00807
     11       4.4111     -0.00000
     12       5.1315     -0.00000
     13       6.1083     -0.00000
     14       6.6769     -0.00000
     15       6.9328     -0.00000
     16       7.6755     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6582      1.00000
      2      -1.7585      1.00000
      3      -0.4394      1.00000
      4       0.3208      1.00000
      5       0.3701      1.00000
      6       0.9603      1.00000
      7       1.1687      1.00000
      8       1.4405      1.00000
      9       2.5816      1.00000
     10       2.5886      1.00000
     11       4.4090     -0.00000
     12       4.4625     -0.00000
     13       5.0752     -0.00000
     14       6.4645     -0.00000
     15       6.9474     -0.00000
     16       6.9677     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6582      1.00000
      2      -1.7585      1.00000
      3      -0.4394      1.00000
      4       0.3208      1.00000
      5       0.3701      1.00000
      6       0.9603      1.00000
      7       1.1687      1.00000
      8       1.4405      1.00000
      9       2.5816      1.00000
     10       2.5886      1.00000
     11       4.4090     -0.00000
     12       4.4625     -0.00000
     13       5.0752     -0.00000
     14       6.4645     -0.00000
     15       6.9474     -0.00000
     16       6.9677     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6582      1.00000
      2      -1.7585      1.00000
      3      -0.4394      1.00000
      4       0.3208      1.00000
      5       0.3701      1.00000
      6       0.9603      1.00000
      7       1.1687      1.00000
      8       1.4405      1.00000
      9       2.5816      1.00000
     10       2.5886      1.00000
     11       4.4090     -0.00000
     12       4.4625     -0.00000
     13       5.0752     -0.00000
     14       6.4645     -0.00000
     15       6.9474     -0.00000
     16       6.9677     -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
  8.061  13.761   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.761  23.484   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.061  13.761   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.761  23.484   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.769 -62.888   0.000  -0.126  -0.000  -0.000  -0.014   0.000
-62.888  33.582  -0.000   0.059   0.000   0.000   0.009  -0.000
  0.000  -0.000   2.097  -0.000  -0.000  -0.325   0.000   0.000
 -0.126   0.059  -0.000   1.593   0.000   0.000  -0.245  -0.000
 -0.000   0.000  -0.000   0.000   2.097   0.000  -0.000  -0.325
 -0.000   0.000  -0.325   0.000   0.000   0.051  -0.000  -0.000
 -0.014   0.009   0.000  -0.245  -0.000  -0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.325  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   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      0.0018: real time      0.0018
    FORHF :  cpu time    203.5710: real time    204.9951
    FORNL :  cpu time      0.4502: real time      0.4553
    FORCOR:  cpu time      1.9639: real time      1.9746
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.270E-06 0.337E-05 0.180E+03   0.372E-13 0.258E-13 -.179E+03   0.216E-06 -.405E-05 -.109E+01
   0.776E-06 0.174E-05 0.901E+02   0.782E-15 -.139E-14 -.902E+02   -.135E-05 -.144E-05 0.127E+00
   0.748E-05 0.116E-05 -.147E+00   -.130E-12 -.748E-13 0.146E+00   -.769E-05 -.589E-06 0.940E-02
   -.219E-05 -.742E-05 -.902E+02   0.127E-12 0.765E-13 0.904E+02   0.165E-05 0.802E-05 -.122E+00
   -.485E-05 -.600E-05 -.180E+03   -.446E-13 -.230E-13 0.179E+03   0.598E-05 0.647E-05 0.105E+01
 -----------------------------------------------------------------------------------------------
   -.424E-06 -.836E-05 0.155E-01   -.971E-14 0.313E-14 0.000E+00   -.119E-05 0.841E-05 -.268E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.027213
      0.00000      0.00000      2.36606        -0.000001     -0.000000      0.000565
      1.42873      0.82488      4.71435        -0.000001     -0.000000      0.011005
      2.85746      1.64976      7.06567        -0.000000      0.000000      0.008462
      0.00000      0.00000      9.43851         0.000001      0.000000      0.007181
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000000     -0.012595


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.90115254 eV

  energy  without entropy=      -13.89013740  energy(sigma->0) =      -13.89748083
 
 d Force = 0.1119493E-02[ 0.658E-03, 0.158E-02]  d Energy = 0.1138631E-02-0.191E-04
 d Force = 0.6650855E+01[ 0.663E+01, 0.667E+01]  d Ewald  = 0.6650856E+01-0.121E-05


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


    POTLOK:  cpu time      1.9645: real time      1.9749


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.118E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  34.3671
 eigenvalue spectrum of G is 34.3671


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


    WAVPRE:  cpu time      0.0061: real time      0.1131
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0673: real time      0.0677
    POTLOK:  cpu time      1.9623: real time      1.9755
    EDDIAG:  cpu time    277.3964: real time    279.6458
    CHARGE:  cpu time      0.1998: real time      0.2015
 writing wavefunctions
     LOOP+:  cpu time   5008.9190: real time   5050.3930


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


    POTLOK:  cpu time      0.7218: real time      0.7272
    SETDIJ:  cpu time      1.2351: real time      1.2406
    TRIAL :  cpu time    279.1168: real time    281.4061
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2001: real time      0.2018
    --------------------------------------------
      LOOP:  cpu time    281.2844: real time    283.5872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5130841E-02  (-0.3587848E-02)
 number of electron      15.0000000 magnetization      -0.0000206
 augmentation part       -0.0032193 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.84044204
  -Hartree energ DENC   =      -681.17325925
  -exchange      EXHF   =        33.16090437
  -V(xc)+E(xc)   XCENC  =       -83.58190891
  PAW double counting   =    102736.38903906  -102635.43071747
  entropy T*S    EENTRO =        -0.01120939
  eigenvalues    EBANDS =       -33.67066160
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89601519 eV

  energy without entropy =      -13.88480580  energy(sigma->0) =      -13.89227872
  exchange ACFDT corr.  =        -0.01050978  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7279
    SETDIJ:  cpu time      1.2354: real time      1.2406
    TRIAL :  cpu time    279.6080: real time    281.9024
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2001: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time    281.7687: real time    284.0761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1832422E-02  (-0.2371341E-02)
 number of electron      15.0000000 magnetization      -0.0000207
 augmentation part       -0.0032030 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.84044204
  -Hartree energ DENC   =      -680.50551830
  -exchange      EXHF   =        33.15742963
  -V(xc)+E(xc)   XCENC  =       -83.58318582
  PAW double counting   =    102741.43737188  -102640.47904174
  entropy T*S    EENTRO =        -0.01125082
  eigenvalues    EBANDS =       -34.33552016
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89784761 eV

  energy without entropy =      -13.88659679  energy(sigma->0) =      -13.89409733
  exchange ACFDT corr.  =        -0.01045237  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7280
    SETDIJ:  cpu time      1.2317: real time      1.2373
    TRIAL :  cpu time    280.1996: real time    282.5024
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2001: real time      0.2018
    --------------------------------------------
      LOOP:  cpu time    282.3573: real time    284.6728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1752384E-02  (-0.1273055E-02)
 number of electron      15.0000000 magnetization      -0.0000208
 augmentation part       -0.0031873 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.84044204
  -Hartree energ DENC   =      -680.19007950
  -exchange      EXHF   =        33.15460317
  -V(xc)+E(xc)   XCENC  =       -83.58419308
  PAW double counting   =    102752.55913481  -102651.60078171
  entropy T*S    EENTRO =        -0.01132928
  eigenvalues    EBANDS =       -34.64885915
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89959999 eV

  energy without entropy =      -13.88827072  energy(sigma->0) =      -13.89582357
  exchange ACFDT corr.  =        -0.01048723  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7275
    SETDIJ:  cpu time      1.2370: real time      1.2422
    TRIAL :  cpu time    281.1247: real time    283.4136
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2003: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    283.2881: real time    285.5895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8152678E-03  (-0.8388158E-03)
 number of electron      15.0000000 magnetization      -0.0000209
 augmentation part       -0.0031787 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.84044204
  -Hartree energ DENC   =      -680.32657540
  -exchange      EXHF   =        33.15377695
  -V(xc)+E(xc)   XCENC  =       -83.58447666
  PAW double counting   =    102770.45473406  -102669.49644236
  entropy T*S    EENTRO =        -0.01136475
  eigenvalues    EBANDS =       -34.51192887
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90041526 eV

  energy without entropy =      -13.88905051  energy(sigma->0) =      -13.89662701
  exchange ACFDT corr.  =        -0.01064593  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7288
    SETDIJ:  cpu time      1.2441: real time      1.2493
    TRIAL :  cpu time    281.4726: real time    283.7552
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2001: real time      0.2018
    --------------------------------------------
      LOOP:  cpu time    283.6433: real time    285.9384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5185606E-03  (-0.2822965E-03)
 number of electron      15.0000000 magnetization      -0.0000211
 augmentation part       -0.0031720 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.84044204
  -Hartree energ DENC   =      -680.46845816
  -exchange      EXHF   =        33.15401362
  -V(xc)+E(xc)   XCENC  =       -83.58440431
  PAW double counting   =    102798.67074632  -102697.71256452
  entropy T*S    EENTRO =        -0.01135502
  eigenvalues    EBANDS =       -34.37072829
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90093382 eV

  energy without entropy =      -13.88957880  energy(sigma->0) =      -13.89714881
  exchange ACFDT corr.  =        -0.01060007  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2319: real time      1.2371
    TRIAL :  cpu time    281.4001: real time    283.6890
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2008: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    283.5588: real time    285.8602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2054658E-03  (-0.1897253E-03)
 number of electron      15.0000000 magnetization      -0.0000211
 augmentation part       -0.0031626 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.84044204
  -Hartree energ DENC   =      -680.44521107
  -exchange      EXHF   =        33.15436319
  -V(xc)+E(xc)   XCENC  =       -83.58431076
  PAW double counting   =    102836.62586314  -102735.66781354
  entropy T*S    EENTRO =        -0.01134319
  eigenvalues    EBANDS =       -34.39450152
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90113929 eV

  energy without entropy =      -13.88979610  energy(sigma->0) =      -13.89735822
  exchange ACFDT corr.  =        -0.01058781  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7286
    SETDIJ:  cpu time      1.2331: real time      1.2382
    TRIAL :  cpu time    281.1210: real time    283.3925
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.2004: real time      0.2021
    --------------------------------------------
      LOOP:  cpu time    283.2804: real time    285.5643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1016484E-03  (-0.8701260E-04)
 number of electron      15.0000000 magnetization      -0.0000212
 augmentation part       -0.0031490 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.84044204
  -Hartree energ DENC   =      -680.40100148
  -exchange      EXHF   =        33.15466256
  -V(xc)+E(xc)   XCENC  =       -83.58422255
  PAW double counting   =    102876.32039123  -102775.36236638
  entropy T*S    EENTRO =        -0.01135149
  eigenvalues    EBANDS =       -34.43918743
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90124093 eV

  energy without entropy =      -13.88988944  energy(sigma->0) =      -13.89745710
  exchange ACFDT corr.  =        -0.01059668  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7279
    SETDIJ:  cpu time      1.2323: real time      1.2375
    TRIAL :  cpu time    281.3835: real time    283.6758
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2004: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    283.5419: real time    285.8466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6874988E-04  (-0.5721816E-04)
 number of electron      15.0000000 magnetization      -0.0000212
 augmentation part       -0.0031341 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.84044204
  -Hartree energ DENC   =      -680.43171554
  -exchange      EXHF   =        33.15492809
  -V(xc)+E(xc)   XCENC  =       -83.58412832
  PAW double counting   =    102913.53807045  -102812.58016924
  entropy T*S    EENTRO =        -0.01136943
  eigenvalues    EBANDS =       -34.40876991
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90130968 eV

  energy without entropy =      -13.88994026  energy(sigma->0) =      -13.89751987
  exchange ACFDT corr.  =        -0.01060660  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7279
    SETDIJ:  cpu time      1.2329: real time      1.2380
    TRIAL :  cpu time    280.5363: real time    282.8373
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2004: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    282.6955: real time    285.0088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3941594E-04  (-0.4201091E-04)
 number of electron      15.0000000 magnetization      -0.0000212
 augmentation part       -0.0031200 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.84044204
  -Hartree energ DENC   =      -680.47707259
  -exchange      EXHF   =        33.15501359
  -V(xc)+E(xc)   XCENC  =       -83.58409240
  PAW double counting   =    102946.27249219  -102845.31461057
  entropy T*S    EENTRO =        -0.01138149
  eigenvalues    EBANDS =       -34.36353619
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90134910 eV

  energy without entropy =      -13.88996761  energy(sigma->0) =      -13.89755527
  exchange ACFDT corr.  =        -0.01062249  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7276
    SETDIJ:  cpu time      1.2382: real time      1.2438
    TRIAL :  cpu time    280.0598: real time    282.3632
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2002: real time      0.2018
    --------------------------------------------
      LOOP:  cpu time    282.2237: real time    284.5399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3047736E-04  (-0.1867287E-04)
 number of electron      15.0000000 magnetization      -0.0000213
 augmentation part       -0.0031081 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.84044204
  -Hartree energ DENC   =      -680.47190694
  -exchange      EXHF   =        33.15488535
  -V(xc)+E(xc)   XCENC  =       -83.58413435
  PAW double counting   =    102975.67064913  -102874.71269858
  entropy T*S    EENTRO =        -0.01138666
  eigenvalues    EBANDS =       -34.36861899
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90137958 eV

  energy without entropy =      -13.88999292  energy(sigma->0) =      -13.89758402
  exchange ACFDT corr.  =        -0.01063205  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7276
    SETDIJ:  cpu time      1.2347: real time      1.2401
    TRIAL :  cpu time    280.3557: real time    282.6530
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1993: real time      0.2009
    --------------------------------------------
      LOOP:  cpu time    282.5154: real time    284.8252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1440482E-04  (-0.1160716E-04)
 number of electron      15.0000000 magnetization      -0.0000214
 augmentation part       -0.0030984 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.84044204
  -Hartree energ DENC   =      -680.43877351
  -exchange      EXHF   =        33.15470851
  -V(xc)+E(xc)   XCENC  =       -83.58419621
  PAW double counting   =    103001.33291626  -102900.37497015
  entropy T*S    EENTRO =        -0.01139179
  eigenvalues    EBANDS =       -34.40151852
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90139398 eV

  energy without entropy =      -13.89000219  energy(sigma->0) =      -13.89759672
  exchange ACFDT corr.  =        -0.01063597  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7280
    SETDIJ:  cpu time      1.2346: real time      1.2401
    TRIAL :  cpu time    280.1972: real time    282.5045
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    278.1284: real time    280.4101
    CHARGE:  cpu time      0.1997: real time      0.2013
    --------------------------------------------
      LOOP:  cpu time    560.4865: real time    565.0881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7639348E-05  (-0.5097713E-05)
 number of electron      15.0000000 magnetization      -0.0000215
 augmentation part       -0.0030906 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.84044204
  -Hartree energ DENC   =      -680.42562938
  -exchange      EXHF   =        33.15464858
  -V(xc)+E(xc)   XCENC  =       -83.58422320
  PAW double counting   =    103022.70771263  -102921.74977421
  entropy T*S    EENTRO =        -0.01139877
  eigenvalues    EBANDS =       -34.41455181
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90140162 eV

  energy without entropy =      -13.89000285  energy(sigma->0) =      -13.89760203
  exchange ACFDT corr.  =        -0.01064098  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0292


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7430       2 -69.7885       3 -69.8695       4 -69.7822       5 -69.7341
 
 
 
 E-fermi :   3.3095     XC(G=0):  -5.1308     alpha+bet : -8.9779

 Fermi energy:         3.3095316559

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8202      1.00000
      2      -9.9053      1.00000
      3      -8.5412      1.00000
      4      -6.7071      1.00000
      5      -4.3554      1.00000
      6      -1.5559      1.00000
      7       1.5860      1.00000
      8       4.5780     -0.00000
      9       5.3601     -0.00000
     10       7.9037     -0.00000
     11       7.9492     -0.00000
     12      11.8734      0.00000
     13      12.1589      0.00000
     14      16.1318      0.00000
     15      16.1375      0.00000
     16      16.1477      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5197      1.00000
      2      -9.6044      1.00000
      3      -8.2391      1.00000
      4      -6.4025      1.00000
      5      -4.0442      1.00000
      6      -1.2519      1.00000
      7       1.8950      1.00000
      8       4.8422     -0.00000
      9       5.6115     -0.00000
     10       8.1454     -0.00000
     11       8.1873     -0.00000
     12      12.0277      0.00000
     13      12.2728      0.00000
     14      12.5280      0.00000
     15      13.2977      0.00000
     16      14.0928      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5197      1.00000
      2      -9.6044      1.00000
      3      -8.2391      1.00000
      4      -6.4025      1.00000
      5      -4.0442      1.00000
      6      -1.2519      1.00000
      7       1.8950      1.00000
      8       4.8422     -0.00000
      9       5.6115     -0.00000
     10       8.1454     -0.00000
     11       8.1873     -0.00000
     12      12.0277      0.00000
     13      12.2728      0.00000
     14      12.5280      0.00000
     15      13.2978      0.00000
     16      14.0838      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5197      1.00000
      2      -9.6044      1.00000
      3      -8.2391      1.00000
      4      -6.4025      1.00000
      5      -4.0442      1.00000
      6      -1.2519      1.00000
      7       1.8950      1.00000
      8       4.8422     -0.00000
      9       5.6115     -0.00000
     10       8.1454     -0.00000
     11       8.1873     -0.00000
     12      12.0277      0.00000
     13      12.2728      0.00000
     14      12.5280      0.00000
     15      13.2977      0.00000
     16      14.1019      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6177      1.00000
      2      -8.7014      1.00000
      3      -7.3324      1.00000
      4      -5.4890      1.00000
      5      -3.1136      1.00000
      6      -0.3439      1.00000
      7       2.7884      1.00073
      8       5.5877     -0.00000
      9       6.3503     -0.00000
     10       8.0547     -0.00000
     11       8.7951      0.00000
     12       8.8879      0.00000
     13       9.3360      0.00000
     14      10.1156      0.00000
     15      11.6025      0.00000
     16      12.4577      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6177      1.00000
      2      -8.7014      1.00000
      3      -7.3324      1.00000
      4      -5.4890      1.00000
      5      -3.1136      1.00000
      6      -0.3439      1.00000
      7       2.7884      1.00073
      8       5.5877     -0.00000
      9       6.3503     -0.00000
     10       8.0547     -0.00000
     11       8.7951      0.00000
     12       8.8879      0.00000
     13       9.3360      0.00000
     14      10.1156      0.00000
     15      11.6025      0.00000
     16      12.4961      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6177      1.00000
      2      -8.7014      1.00000
      3      -7.3324      1.00000
      4      -5.4890      1.00000
      5      -3.1136      1.00000
      6      -0.3439      1.00000
      7       2.7884      1.00073
      8       5.5877     -0.00000
      9       6.3503     -0.00000
     10       8.0547     -0.00000
     11       8.7951      0.00000
     12       8.8879      0.00000
     13       9.3360      0.00000
     14      10.1156      0.00000
     15      11.6025      0.00000
     16      12.6406      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1122      1.00000
      2      -7.1941      1.00000
      3      -5.8197      1.00000
      4      -3.9689      1.00000
      5      -1.5822      1.00000
      6       1.1228      1.00000
      7       3.6020     -0.02891
      8       4.4525     -0.00000
      9       5.0547     -0.00000
     10       6.1231     -0.00000
     11       7.0489     -0.00000
     12       7.6385     -0.00000
     13       7.8476     -0.00000
     14       9.7269      0.00000
     15      10.1216      0.00000
     16      10.3370      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1122      1.00000
      2      -7.1941      1.00000
      3      -5.8197      1.00000
      4      -3.9689      1.00000
      5      -1.5822      1.00000
      6       1.1228      1.00000
      7       3.6020     -0.02891
      8       4.4525     -0.00000
      9       5.0547     -0.00000
     10       6.1231     -0.00000
     11       7.0489     -0.00000
     12       7.6385     -0.00000
     13       7.8476     -0.00000
     14       9.7269      0.00000
     15      10.1216      0.00000
     16      10.3370      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1122      1.00000
      2      -7.1941      1.00000
      3      -5.8197      1.00000
      4      -3.9689      1.00000
      5      -1.5822      1.00000
      6       1.1228      1.00000
      7       3.6020     -0.02891
      8       4.4525     -0.00000
      9       5.0547     -0.00000
     10       6.1231     -0.00000
     11       7.0489     -0.00000
     12       7.6385     -0.00000
     13       7.8476     -0.00000
     14       9.7269      0.00000
     15      10.1216      0.00000
     16      10.3370      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9973      1.00000
      2      -5.0784      1.00000
      3      -3.7028      1.00000
      4      -1.8697      1.00000
      5      -0.0662      1.00000
      6       0.3701      1.00000
      7       1.2429      1.00000
      8       2.5047      1.00000
      9       3.3967      0.16293
     10       4.2308     -0.00000
     11       6.2038     -0.00000
     12       6.5388     -0.00000
     13       8.5758     -0.00000
     14       9.0105      0.00000
     15       9.3715      0.00000
     16      10.5723      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.9973      1.00000
      2      -5.0784      1.00000
      3      -3.7028      1.00000
      4      -1.8697      1.00000
      5      -0.0662      1.00000
      6       0.3701      1.00000
      7       1.2429      1.00000
      8       2.5047      1.00000
      9       3.3967      0.16293
     10       4.2308     -0.00000
     11       6.2038     -0.00000
     12       6.5388     -0.00000
     13       8.5758     -0.00000
     14       9.0105      0.00000
     15       9.3715      0.00000
     16      10.5722      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.9973      1.00000
      2      -5.0784      1.00000
      3      -3.7028      1.00000
      4      -1.8697      1.00000
      5      -0.0662      1.00000
      6       0.3701      1.00000
      7       1.2429      1.00000
      8       2.5047      1.00000
      9       3.3967      0.16293
     10       4.2308     -0.00000
     11       6.2038     -0.00000
     12       6.5388     -0.00000
     13       8.5758     -0.00000
     14       9.0105      0.00000
     15       9.3715      0.00000
     16      10.5721      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2867      1.00000
      2      -3.2543      1.00000
      3      -2.3719      1.00000
      4      -2.3596      1.00000
      5      -1.2364      1.00000
      6      -0.8374      1.00000
      7       0.6802      1.00000
      8       1.3812      1.00000
      9       3.3581      0.29619
     10       3.4689      0.00838
     11       5.7051     -0.00000
     12       6.0301     -0.00000
     13       8.3475     -0.00000
     14       8.8395      0.00000
     15      10.3345      0.00000
     16      10.5571      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2867      1.00000
      2      -3.2543      1.00000
      3      -2.3719      1.00000
      4      -2.3596      1.00000
      5      -1.2364      1.00000
      6      -0.8374      1.00000
      7       0.6802      1.00000
      8       1.3812      1.00000
      9       3.3581      0.29619
     10       3.4689      0.00838
     11       5.7051     -0.00000
     12       6.0301     -0.00000
     13       8.3475     -0.00000
     14       8.8395      0.00000
     15      10.3345      0.00000
     16      10.5570      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2867      1.00000
      2      -3.2543      1.00000
      3      -2.3719      1.00000
      4      -2.3596      1.00000
      5      -1.2364      1.00000
      6      -0.8374      1.00000
      7       0.6802      1.00000
      8       1.3812      1.00000
      9       3.3581      0.29619
     10       3.4689      0.00838
     11       5.7051     -0.00000
     12       6.0301     -0.00000
     13       8.3475     -0.00000
     14       8.8395      0.00000
     15      10.3345      0.00000
     16      10.5571      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -9.0025      1.00000
      3      -7.6347      1.00000
      4      -5.7934      1.00000
      5      -3.4232      1.00000
      6      -0.6456      1.00000
      7       2.4979      1.00000
      8       5.3555     -0.00000
      9       6.1097     -0.00000
     10       8.5982     -0.00000
     11       8.6038     -0.00000
     12      10.5417      0.00000
     13      10.5937      0.00000
     14      11.0868      0.00000
     15      11.2489      0.00000
     16      12.0940      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -9.0025      1.00000
      3      -7.6347      1.00000
      4      -5.7934      1.00000
      5      -3.4232      1.00000
      6      -0.6456      1.00000
      7       2.4979      1.00000
      8       5.3555     -0.00000
      9       6.1097     -0.00000
     10       8.5982     -0.00000
     11       8.6038     -0.00000
     12      10.5417      0.00000
     13      10.5937      0.00000
     14      11.0868      0.00000
     15      11.2489      0.00000
     16      12.0952      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -9.0025      1.00000
      3      -7.6347      1.00000
      4      -5.7934      1.00000
      5      -3.4232      1.00000
      6      -0.6456      1.00000
      7       2.4979      1.00000
      8       5.3555     -0.00000
      9       6.1097     -0.00000
     10       8.5982     -0.00000
     11       8.6038     -0.00000
     12      10.5417      0.00000
     13      10.5937      0.00000
     14      11.0868      0.00000
     15      11.2489      0.00000
     16      12.0942      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7146      1.00000
      2      -7.7973      1.00000
      3      -6.4250      1.00000
      4      -4.5761      1.00000
      5      -2.1899      1.00000
      6       0.5520      1.00000
      7       3.6082     -0.02774
      8       5.8825     -0.00000
      9       6.6999     -0.00000
     10       7.1024     -0.00000
     11       7.1879     -0.00000
     12       8.2691     -0.00000
     13       8.8540      0.00000
     14       9.4268      0.00000
     15       9.7715      0.00000
     16       9.9589      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7146      1.00000
      2      -7.7973      1.00000
      3      -6.4250      1.00000
      4      -4.5761      1.00000
      5      -2.1899      1.00000
      6       0.5520      1.00000
      7       3.6082     -0.02774
      8       5.8825     -0.00000
      9       6.6999     -0.00000
     10       7.1024     -0.00000
     11       7.1879     -0.00000
     12       8.2691     -0.00000
     13       8.8540      0.00000
     14       9.4268      0.00000
     15       9.7681      0.00000
     16       9.9587      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7146      1.00000
      2      -7.7973      1.00000
      3      -6.4250      1.00000
      4      -4.5761      1.00000
      5      -2.1899      1.00000
      6       0.5520      1.00000
      7       3.6082     -0.02774
      8       5.8825     -0.00000
      9       6.6999     -0.00000
     10       7.1024     -0.00000
     11       7.1879     -0.00000
     12       8.2691     -0.00000
     13       8.8540      0.00000
     14       9.4267      0.00000
     15       9.7701      0.00000
     16       9.9542      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7146      1.00000
      2      -7.7973      1.00000
      3      -6.4250      1.00000
      4      -4.5761      1.00000
      5      -2.1899      1.00000
      6       0.5520      1.00000
      7       3.6082     -0.02774
      8       5.8825     -0.00000
      9       6.6999     -0.00000
     10       7.1024     -0.00000
     11       7.1879     -0.00000
     12       8.2691     -0.00000
     13       8.8540      0.00000
     14       9.4267      0.00000
     15       9.7695      0.00000
     16       9.9592      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7146      1.00000
      2      -7.7973      1.00000
      3      -6.4250      1.00000
      4      -4.5761      1.00000
      5      -2.1899      1.00000
      6       0.5520      1.00000
      7       3.6082     -0.02774
      8       5.8825     -0.00000
      9       6.6999     -0.00000
     10       7.1024     -0.00000
     11       7.1879     -0.00000
     12       8.2691     -0.00000
     13       8.8540      0.00000
     14       9.4268      0.00000
     15       9.7717      0.00000
     16       9.9542      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7146      1.00000
      2      -7.7973      1.00000
      3      -6.4250      1.00000
      4      -4.5761      1.00000
      5      -2.1899      1.00000
      6       0.5520      1.00000
      7       3.6082     -0.02774
      8       5.8825     -0.00000
      9       6.6999     -0.00000
     10       7.1024     -0.00000
     11       7.1879     -0.00000
     12       8.2691     -0.00000
     13       8.8540      0.00000
     14       9.4267      0.00000
     15       9.7688      0.00000
     16       9.9480      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9040      1.00000
      2      -5.9853      1.00000
      3      -4.6089      1.00000
      4      -2.7590      1.00000
      5      -0.4010      1.00000
      6       1.8599      1.00000
      7       2.4908      1.00000
      8       3.2804      0.61626
      9       4.4755     -0.00000
     10       5.4648     -0.00000
     11       6.1486     -0.00000
     12       7.5058     -0.00000
     13       8.0916     -0.00000
     14       8.3768     -0.00000
     15       8.6883     -0.00000
     16       8.9431      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9040      1.00000
      2      -5.9853      1.00000
      3      -4.6089      1.00000
      4      -2.7590      1.00000
      5      -0.4010      1.00000
      6       1.8599      1.00000
      7       2.4908      1.00000
      8       3.2804      0.61626
      9       4.4755     -0.00000
     10       5.4648     -0.00000
     11       6.1486     -0.00000
     12       7.5058     -0.00000
     13       8.0916     -0.00000
     14       8.3768     -0.00000
     15       8.6883     -0.00000
     16       8.9431      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9040      1.00000
      2      -5.9853      1.00000
      3      -4.6089      1.00000
      4      -2.7590      1.00000
      5      -0.4010      1.00000
      6       1.8599      1.00000
      7       2.4908      1.00000
      8       3.2804      0.61626
      9       4.4755     -0.00000
     10       5.4648     -0.00000
     11       6.1486     -0.00000
     12       7.5058     -0.00000
     13       8.0916     -0.00000
     14       8.3768     -0.00000
     15       8.6883     -0.00000
     16       8.9431      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9040      1.00000
      2      -5.9853      1.00000
      3      -4.6089      1.00000
      4      -2.7590      1.00000
      5      -0.4010      1.00000
      6       1.8599      1.00000
      7       2.4908      1.00000
      8       3.2804      0.61626
      9       4.4755     -0.00000
     10       5.4648     -0.00000
     11       6.1486     -0.00000
     12       7.5058     -0.00000
     13       8.0916     -0.00000
     14       8.3768     -0.00000
     15       8.6883     -0.00000
     16       8.9431      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9040      1.00000
      2      -5.9853      1.00000
      3      -4.6089      1.00000
      4      -2.7590      1.00000
      5      -0.4010      1.00000
      6       1.8599      1.00000
      7       2.4908      1.00000
      8       3.2804      0.61626
      9       4.4755     -0.00000
     10       5.4648     -0.00000
     11       6.1486     -0.00000
     12       7.5058     -0.00000
     13       8.0916     -0.00000
     14       8.3768     -0.00000
     15       8.6883     -0.00000
     16       8.9431      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9040      1.00000
      2      -5.9853      1.00000
      3      -4.6089      1.00000
      4      -2.7590      1.00000
      5      -0.4010      1.00000
      6       1.8599      1.00000
      7       2.4908      1.00000
      8       3.2804      0.61626
      9       4.4755     -0.00000
     10       5.4648     -0.00000
     11       6.1486     -0.00000
     12       7.5058     -0.00000
     13       8.0916     -0.00000
     14       8.3768     -0.00000
     15       8.6883     -0.00000
     16       8.9431      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4800      1.00000
      2      -3.5652      1.00000
      3      -2.2060      1.00000
      4      -1.4602      1.00000
      5      -0.7087      1.00000
      6      -0.3229      1.00000
      7       0.9269      1.00000
      8       2.2768      1.00000
      9       2.8524      1.00294
     10       4.7159     -0.00000
     11       5.0519     -0.00000
     12       6.9558     -0.00000
     13       7.4661     -0.00000
     14       7.7827     -0.00000
     15       8.4482     -0.00000
     16       9.3566      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4800      1.00000
      2      -3.5652      1.00000
      3      -2.2060      1.00000
      4      -1.4602      1.00000
      5      -0.7087      1.00000
      6      -0.3229      1.00000
      7       0.9269      1.00000
      8       2.2768      1.00000
      9       2.8524      1.00294
     10       4.7159     -0.00000
     11       5.0519     -0.00000
     12       6.9558     -0.00000
     13       7.4661     -0.00000
     14       7.7827     -0.00000
     15       8.4482     -0.00000
     16       9.3566      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4800      1.00000
      2      -3.5652      1.00000
      3      -2.2060      1.00000
      4      -1.4602      1.00000
      5      -0.7087      1.00000
      6      -0.3229      1.00000
      7       0.9269      1.00000
      8       2.2768      1.00000
      9       2.8524      1.00294
     10       4.7159     -0.00000
     11       5.0519     -0.00000
     12       6.9558     -0.00000
     13       7.4661     -0.00000
     14       7.7827     -0.00000
     15       8.4482     -0.00000
     16       9.3566      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4800      1.00000
      2      -3.5652      1.00000
      3      -2.2060      1.00000
      4      -1.4602      1.00000
      5      -0.7087      1.00000
      6      -0.3229      1.00000
      7       0.9269      1.00000
      8       2.2768      1.00000
      9       2.8524      1.00294
     10       4.7159     -0.00000
     11       5.0519     -0.00000
     12       6.9558     -0.00000
     13       7.4661     -0.00000
     14       7.7827     -0.00000
     15       8.4482     -0.00000
     16       9.3566      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4800      1.00000
      2      -3.5652      1.00000
      3      -2.2060      1.00000
      4      -1.4602      1.00000
      5      -0.7087      1.00000
      6      -0.3229      1.00000
      7       0.9269      1.00000
      8       2.2768      1.00000
      9       2.8524      1.00294
     10       4.7159     -0.00000
     11       5.0519     -0.00000
     12       6.9558     -0.00000
     13       7.4661     -0.00000
     14       7.7827     -0.00000
     15       8.4482     -0.00000
     16       9.3576      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4800      1.00000
      2      -3.5652      1.00000
      3      -2.2060      1.00000
      4      -1.4602      1.00000
      5      -0.7087      1.00000
      6      -0.3229      1.00000
      7       0.9269      1.00000
      8       2.2768      1.00000
      9       2.8524      1.00294
     10       4.7159     -0.00000
     11       5.0519     -0.00000
     12       6.9558     -0.00000
     13       7.4661     -0.00000
     14       7.7827     -0.00000
     15       8.4482     -0.00000
     16       9.3566      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2055      1.00000
      2      -6.2871      1.00000
      3      -4.9114      1.00000
      4      -3.0591      1.00000
      5      -0.6793      1.00000
      6       1.9748      1.00000
      7       4.3029     -0.00000
      8       4.7465     -0.00000
      9       5.3410     -0.00000
     10       5.6326     -0.00000
     11       6.1120     -0.00000
     12       6.6401     -0.00000
     13       7.1570     -0.00000
     14       7.8105     -0.00000
     15       8.3848     -0.00000
     16       8.6783     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2055      1.00000
      2      -6.2871      1.00000
      3      -4.9114      1.00000
      4      -3.0591      1.00000
      5      -0.6793      1.00000
      6       1.9748      1.00000
      7       4.3029     -0.00000
      8       4.7465     -0.00000
      9       5.3410     -0.00000
     10       5.6326     -0.00000
     11       6.1120     -0.00000
     12       6.6401     -0.00000
     13       7.1570     -0.00000
     14       7.8105     -0.00000
     15       8.3847     -0.00000
     16       8.6832     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2055      1.00000
      2      -6.2871      1.00000
      3      -4.9114      1.00000
      4      -3.0591      1.00000
      5      -0.6793      1.00000
      6       1.9748      1.00000
      7       4.3029     -0.00000
      8       4.7465     -0.00000
      9       5.3410     -0.00000
     10       5.6326     -0.00000
     11       6.1120     -0.00000
     12       6.6401     -0.00000
     13       7.1570     -0.00000
     14       7.8105     -0.00000
     15       8.3848     -0.00000
     16       8.6773     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -4.1671      1.00000
      3      -2.7973      1.00000
      4      -0.9749      1.00000
      5       0.8270      1.00000
      6       1.2384      1.00000
      7       2.0969      1.00000
      8       3.2755      0.63770
      9       3.7660     -0.00278
     10       4.2960     -0.00000
     11       4.7383     -0.00000
     12       5.1989     -0.00000
     13       6.2661     -0.00000
     14       7.2244     -0.00000
     15       7.5639     -0.00000
     16       7.9804     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -4.1671      1.00000
      3      -2.7973      1.00000
      4      -0.9749      1.00000
      5       0.8270      1.00000
      6       1.2384      1.00000
      7       2.0969      1.00000
      8       3.2755      0.63770
      9       3.7660     -0.00278
     10       4.2960     -0.00000
     11       4.7383     -0.00000
     12       5.1989     -0.00000
     13       6.2661     -0.00000
     14       7.2244     -0.00000
     15       7.5639     -0.00000
     16       7.9804     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -4.1671      1.00000
      3      -2.7973      1.00000
      4      -0.9749      1.00000
      5       0.8270      1.00000
      6       1.2384      1.00000
      7       2.0969      1.00000
      8       3.2755      0.63770
      9       3.7660     -0.00278
     10       4.2960     -0.00000
     11       4.7383     -0.00000
     12       5.1989     -0.00000
     13       6.2661     -0.00000
     14       7.2245     -0.00000
     15       7.5639     -0.00000
     16       7.9804     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -4.1671      1.00000
      3      -2.7973      1.00000
      4      -0.9749      1.00000
      5       0.8270      1.00000
      6       1.2384      1.00000
      7       2.0969      1.00000
      8       3.2755      0.63769
      9       3.7660     -0.00278
     10       4.2960     -0.00000
     11       4.7383     -0.00000
     12       5.1989     -0.00000
     13       6.2661     -0.00000
     14       7.2244     -0.00000
     15       7.5639     -0.00000
     16       7.9804     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -4.1671      1.00000
      3      -2.7973      1.00000
      4      -0.9749      1.00000
      5       0.8270      1.00000
      6       1.2384      1.00000
      7       2.0969      1.00000
      8       3.2755      0.63770
      9       3.7660     -0.00278
     10       4.2960     -0.00000
     11       4.7383     -0.00000
     12       5.1989     -0.00000
     13       6.2661     -0.00000
     14       7.2244     -0.00000
     15       7.5639     -0.00000
     16       7.9804     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -4.1671      1.00000
      3      -2.7973      1.00000
      4      -0.9749      1.00000
      5       0.8270      1.00000
      6       1.2384      1.00000
      7       2.0969      1.00000
      8       3.2755      0.63770
      9       3.7660     -0.00278
     10       4.2960     -0.00000
     11       4.7383     -0.00000
     12       5.1989     -0.00000
     13       6.2661     -0.00000
     14       7.2244     -0.00000
     15       7.5639     -0.00000
     16       7.9804     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3695      1.00000
      2      -2.3330      1.00000
      3      -1.4635      1.00000
      4      -1.4492      1.00000
      5      -0.3513      1.00000
      6       0.0458      1.00000
      7       1.5410      1.00000
      8       2.2233      1.00000
      9       3.4178      0.10196
     10       3.7037     -0.00860
     11       4.4072     -0.00000
     12       5.1325     -0.00000
     13       6.1130     -0.00000
     14       6.6755     -0.00000
     15       6.9307     -0.00000
     16       7.6761     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3695      1.00000
      2      -2.3330      1.00000
      3      -1.4635      1.00000
      4      -1.4492      1.00000
      5      -0.3513      1.00000
      6       0.0458      1.00000
      7       1.5410      1.00000
      8       2.2233      1.00000
      9       3.4178      0.10196
     10       3.7037     -0.00860
     11       4.4072     -0.00000
     12       5.1325     -0.00000
     13       6.1130     -0.00000
     14       6.6755     -0.00000
     15       6.9307     -0.00000
     16       7.6761     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3695      1.00000
      2      -2.3330      1.00000
      3      -1.4635      1.00000
      4      -1.4492      1.00000
      5      -0.3513      1.00000
      6       0.0458      1.00000
      7       1.5410      1.00000
      8       2.2233      1.00000
      9       3.4178      0.10196
     10       3.7037     -0.00860
     11       4.4072     -0.00000
     12       5.1325     -0.00000
     13       6.1130     -0.00000
     14       6.6755     -0.00000
     15       6.9307     -0.00000
     16       7.6761     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6480      1.00000
      2      -1.7485      1.00000
      3      -0.4320      1.00000
      4       0.3314      1.00000
      5       0.3804      1.00000
      6       0.9676      1.00000
      7       1.1782      1.00000
      8       1.4466      1.00000
      9       2.5867      1.00000
     10       2.5950      1.00000
     11       4.4035     -0.00000
     12       4.4635     -0.00000
     13       5.0746     -0.00000
     14       6.4633     -0.00000
     15       6.9399     -0.00000
     16       6.9606     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6480      1.00000
      2      -1.7485      1.00000
      3      -0.4320      1.00000
      4       0.3314      1.00000
      5       0.3804      1.00000
      6       0.9676      1.00000
      7       1.1782      1.00000
      8       1.4466      1.00000
      9       2.5867      1.00000
     10       2.5950      1.00000
     11       4.4035     -0.00000
     12       4.4635     -0.00000
     13       5.0746     -0.00000
     14       6.4633     -0.00000
     15       6.9399     -0.00000
     16       6.9606     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6480      1.00000
      2      -1.7485      1.00000
      3      -0.4320      1.00000
      4       0.3314      1.00000
      5       0.3804      1.00000
      6       0.9676      1.00000
      7       1.1782      1.00000
      8       1.4466      1.00000
      9       2.5867      1.00000
     10       2.5950      1.00000
     11       4.4035     -0.00000
     12       4.4635     -0.00000
     13       5.0746     -0.00000
     14       6.4633     -0.00000
     15       6.9399     -0.00000
     16       6.9606     -0.00000
 Fermi energy:         3.3095316559

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8202      1.00000
      2      -9.9053      1.00000
      3      -8.5413      1.00000
      4      -6.7071      1.00000
      5      -4.3554      1.00000
      6      -1.5559      1.00000
      7       1.5860      1.00000
      8       4.5780     -0.00000
      9       5.3601     -0.00000
     10       7.9037     -0.00000
     11       7.9492     -0.00000
     12      11.8734      0.00000
     13      12.1589      0.00000
     14      16.1323      0.00000
     15      16.1387      0.00000
     16      16.1801      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5197      1.00000
      2      -9.6044      1.00000
      3      -8.2391      1.00000
      4      -6.4025      1.00000
      5      -4.0442      1.00000
      6      -1.2520      1.00000
      7       1.8950      1.00000
      8       4.8422     -0.00000
      9       5.6115     -0.00000
     10       8.1454     -0.00000
     11       8.1872     -0.00000
     12      12.0277      0.00000
     13      12.2728      0.00000
     14      12.5280      0.00000
     15      13.2977      0.00000
     16      14.1891      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5197      1.00000
      2      -9.6044      1.00000
      3      -8.2391      1.00000
      4      -6.4025      1.00000
      5      -4.0442      1.00000
      6      -1.2520      1.00000
      7       1.8950      1.00000
      8       4.8422     -0.00000
      9       5.6115     -0.00000
     10       8.1454     -0.00000
     11       8.1872     -0.00000
     12      12.0277      0.00000
     13      12.2728      0.00000
     14      12.5280      0.00000
     15      13.2977      0.00000
     16      14.0837      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5197      1.00000
      2      -9.6044      1.00000
      3      -8.2391      1.00000
      4      -6.4025      1.00000
      5      -4.0442      1.00000
      6      -1.2520      1.00000
      7       1.8950      1.00000
      8       4.8422     -0.00000
      9       5.6115     -0.00000
     10       8.1454     -0.00000
     11       8.1872     -0.00000
     12      12.0277      0.00000
     13      12.2728      0.00000
     14      12.5280      0.00000
     15      13.2977      0.00000
     16      14.1363      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6177      1.00000
      2      -8.7014      1.00000
      3      -7.3324      1.00000
      4      -5.4890      1.00000
      5      -3.1136      1.00000
      6      -0.3439      1.00000
      7       2.7883      1.00073
      8       5.5877     -0.00000
      9       6.3503     -0.00000
     10       8.0547     -0.00000
     11       8.7951      0.00000
     12       8.8879      0.00000
     13       9.3360      0.00000
     14      10.1156      0.00000
     15      11.6025      0.00000
     16      12.4597      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6177      1.00000
      2      -8.7014      1.00000
      3      -7.3324      1.00000
      4      -5.4890      1.00000
      5      -3.1136      1.00000
      6      -0.3439      1.00000
      7       2.7883      1.00073
      8       5.5877     -0.00000
      9       6.3503     -0.00000
     10       8.0547     -0.00000
     11       8.7951      0.00000
     12       8.8879      0.00000
     13       9.3360      0.00000
     14      10.1156      0.00000
     15      11.6025      0.00000
     16      12.6502      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6177      1.00000
      2      -8.7014      1.00000
      3      -7.3324      1.00000
      4      -5.4890      1.00000
      5      -3.1136      1.00000
      6      -0.3439      1.00000
      7       2.7883      1.00073
      8       5.5877     -0.00000
      9       6.3503     -0.00000
     10       8.0547     -0.00000
     11       8.7951      0.00000
     12       8.8879      0.00000
     13       9.3360      0.00000
     14      10.1156      0.00000
     15      11.6025      0.00000
     16      12.4573      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1122      1.00000
      2      -7.1941      1.00000
      3      -5.8197      1.00000
      4      -3.9689      1.00000
      5      -1.5823      1.00000
      6       1.1228      1.00000
      7       3.6019     -0.02891
      8       4.4525     -0.00000
      9       5.0547     -0.00000
     10       6.1231     -0.00000
     11       7.0489     -0.00000
     12       7.6385     -0.00000
     13       7.8476     -0.00000
     14       9.7268      0.00000
     15      10.1216      0.00000
     16      10.3370      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1122      1.00000
      2      -7.1941      1.00000
      3      -5.8197      1.00000
      4      -3.9689      1.00000
      5      -1.5823      1.00000
      6       1.1228      1.00000
      7       3.6019     -0.02891
      8       4.4525     -0.00000
      9       5.0547     -0.00000
     10       6.1231     -0.00000
     11       7.0489     -0.00000
     12       7.6385     -0.00000
     13       7.8476     -0.00000
     14       9.7268      0.00000
     15      10.1216      0.00000
     16      10.3370      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1122      1.00000
      2      -7.1941      1.00000
      3      -5.8197      1.00000
      4      -3.9689      1.00000
      5      -1.5823      1.00000
      6       1.1228      1.00000
      7       3.6019     -0.02891
      8       4.4525     -0.00000
      9       5.0547     -0.00000
     10       6.1231     -0.00000
     11       7.0489     -0.00000
     12       7.6385     -0.00000
     13       7.8476     -0.00000
     14       9.7268      0.00000
     15      10.1216      0.00000
     16      10.3370      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9973      1.00000
      2      -5.0784      1.00000
      3      -3.7028      1.00000
      4      -1.8698      1.00000
      5      -0.0662      1.00000
      6       0.3701      1.00000
      7       1.2429      1.00000
      8       2.5047      1.00000
      9       3.3967      0.16296
     10       4.2307     -0.00000
     11       6.2038     -0.00000
     12       6.5388     -0.00000
     13       8.5758     -0.00000
     14       9.0105      0.00000
     15       9.3715      0.00000
     16      10.5718      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.9973      1.00000
      2      -5.0784      1.00000
      3      -3.7028      1.00000
      4      -1.8698      1.00000
      5      -0.0662      1.00000
      6       0.3701      1.00000
      7       1.2429      1.00000
      8       2.5047      1.00000
      9       3.3967      0.16296
     10       4.2307     -0.00000
     11       6.2038     -0.00000
     12       6.5388     -0.00000
     13       8.5758     -0.00000
     14       9.0105      0.00000
     15       9.3715      0.00000
     16      10.5723      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.9973      1.00000
      2      -5.0784      1.00000
      3      -3.7028      1.00000
      4      -1.8698      1.00000
      5      -0.0662      1.00000
      6       0.3701      1.00000
      7       1.2429      1.00000
      8       2.5047      1.00000
      9       3.3967      0.16296
     10       4.2307     -0.00000
     11       6.2038     -0.00000
     12       6.5388     -0.00000
     13       8.5758     -0.00000
     14       9.0105      0.00000
     15       9.3715      0.00000
     16      10.5718      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2868      1.00000
      2      -3.2543      1.00000
      3      -2.3719      1.00000
      4      -2.3596      1.00000
      5      -1.2364      1.00000
      6      -0.8374      1.00000
      7       0.6802      1.00000
      8       1.3812      1.00000
      9       3.3581      0.29622
     10       3.4689      0.00840
     11       5.7051     -0.00000
     12       6.0301     -0.00000
     13       8.3475     -0.00000
     14       8.8395      0.00000
     15      10.3344      0.00000
     16      10.5573      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2868      1.00000
      2      -3.2543      1.00000
      3      -2.3719      1.00000
      4      -2.3596      1.00000
      5      -1.2364      1.00000
      6      -0.8374      1.00000
      7       0.6802      1.00000
      8       1.3812      1.00000
      9       3.3581      0.29622
     10       3.4689      0.00839
     11       5.7051     -0.00000
     12       6.0301     -0.00000
     13       8.3475     -0.00000
     14       8.8395      0.00000
     15      10.3345      0.00000
     16      10.5570      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2868      1.00000
      2      -3.2543      1.00000
      3      -2.3719      1.00000
      4      -2.3596      1.00000
      5      -1.2364      1.00000
      6      -0.8374      1.00000
      7       0.6802      1.00000
      8       1.3812      1.00000
      9       3.3581      0.29623
     10       3.4689      0.00839
     11       5.7051     -0.00000
     12       6.0301     -0.00000
     13       8.3475     -0.00000
     14       8.8395      0.00000
     15      10.3345      0.00000
     16      10.5570      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -9.0025      1.00000
      3      -7.6347      1.00000
      4      -5.7934      1.00000
      5      -3.4232      1.00000
      6      -0.6456      1.00000
      7       2.4979      1.00000
      8       5.3555     -0.00000
      9       6.1097     -0.00000
     10       8.5982     -0.00000
     11       8.6038     -0.00000
     12      10.5417      0.00000
     13      10.5937      0.00000
     14      11.0868      0.00000
     15      11.2489      0.00000
     16      12.0943      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -9.0025      1.00000
      3      -7.6347      1.00000
      4      -5.7934      1.00000
      5      -3.4232      1.00000
      6      -0.6456      1.00000
      7       2.4979      1.00000
      8       5.3555     -0.00000
      9       6.1097     -0.00000
     10       8.5982     -0.00000
     11       8.6038     -0.00000
     12      10.5417      0.00000
     13      10.5937      0.00000
     14      11.0868      0.00000
     15      11.2489      0.00000
     16      12.0939      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -9.0025      1.00000
      3      -7.6347      1.00000
      4      -5.7934      1.00000
      5      -3.4232      1.00000
      6      -0.6456      1.00000
      7       2.4979      1.00000
      8       5.3555     -0.00000
      9       6.1097     -0.00000
     10       8.5982     -0.00000
     11       8.6038     -0.00000
     12      10.5417      0.00000
     13      10.5937      0.00000
     14      11.0868      0.00000
     15      11.2489      0.00000
     16      12.0955      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7146      1.00000
      2      -7.7973      1.00000
      3      -6.4250      1.00000
      4      -4.5762      1.00000
      5      -2.1900      1.00000
      6       0.5520      1.00000
      7       3.6082     -0.02774
      8       5.8825     -0.00000
      9       6.6999     -0.00000
     10       7.1024     -0.00000
     11       7.1879     -0.00000
     12       8.2690     -0.00000
     13       8.8540      0.00000
     14       9.4267      0.00000
     15       9.7700      0.00000
     16       9.9580      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7146      1.00000
      2      -7.7973      1.00000
      3      -6.4250      1.00000
      4      -4.5762      1.00000
      5      -2.1900      1.00000
      6       0.5520      1.00000
      7       3.6082     -0.02774
      8       5.8825     -0.00000
      9       6.6999     -0.00000
     10       7.1024     -0.00000
     11       7.1879     -0.00000
     12       8.2690     -0.00000
     13       8.8540      0.00000
     14       9.4267      0.00000
     15       9.7719      0.00000
     16       9.9580      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7146      1.00000
      2      -7.7973      1.00000
      3      -6.4250      1.00000
      4      -4.5762      1.00000
      5      -2.1900      1.00000
      6       0.5520      1.00000
      7       3.6082     -0.02774
      8       5.8825     -0.00000
      9       6.6999     -0.00000
     10       7.1024     -0.00000
     11       7.1879     -0.00000
     12       8.2690     -0.00000
     13       8.8540      0.00000
     14       9.4269      0.00000
     15       9.7714      0.00000
     16       9.9576      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7146      1.00000
      2      -7.7973      1.00000
      3      -6.4250      1.00000
      4      -4.5762      1.00000
      5      -2.1900      1.00000
      6       0.5520      1.00000
      7       3.6082     -0.02774
      8       5.8825     -0.00000
      9       6.6999     -0.00000
     10       7.1024     -0.00000
     11       7.1879     -0.00000
     12       8.2690     -0.00000
     13       8.8540      0.00000
     14       9.4267      0.00000
     15       9.7713      0.00000
     16       9.9587      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7146      1.00000
      2      -7.7973      1.00000
      3      -6.4250      1.00000
      4      -4.5762      1.00000
      5      -2.1900      1.00000
      6       0.5520      1.00000
      7       3.6082     -0.02774
      8       5.8825     -0.00000
      9       6.6999     -0.00000
     10       7.1024     -0.00000
     11       7.1879     -0.00000
     12       8.2690     -0.00000
     13       8.8540      0.00000
     14       9.4267      0.00000
     15       9.7679      0.00000
     16       9.9584      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7146      1.00000
      2      -7.7973      1.00000
      3      -6.4250      1.00000
      4      -4.5762      1.00000
      5      -2.1900      1.00000
      6       0.5520      1.00000
      7       3.6082     -0.02774
      8       5.8825     -0.00000
      9       6.6999     -0.00000
     10       7.1024     -0.00000
     11       7.1879     -0.00000
     12       8.2690     -0.00000
     13       8.8540      0.00000
     14       9.4268      0.00000
     15       9.7746      0.00000
     16       9.9563      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9040      1.00000
      2      -5.9853      1.00000
      3      -4.6089      1.00000
      4      -2.7590      1.00000
      5      -0.4010      1.00000
      6       1.8599      1.00000
      7       2.4908      1.00000
      8       3.2803      0.61633
      9       4.4755     -0.00000
     10       5.4648     -0.00000
     11       6.1486     -0.00000
     12       7.5058     -0.00000
     13       8.0916     -0.00000
     14       8.3767     -0.00000
     15       8.6883     -0.00000
     16       8.9431      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9040      1.00000
      2      -5.9853      1.00000
      3      -4.6089      1.00000
      4      -2.7590      1.00000
      5      -0.4010      1.00000
      6       1.8599      1.00000
      7       2.4908      1.00000
      8       3.2803      0.61633
      9       4.4755     -0.00000
     10       5.4648     -0.00000
     11       6.1486     -0.00000
     12       7.5058     -0.00000
     13       8.0916     -0.00000
     14       8.3767     -0.00000
     15       8.6883     -0.00000
     16       8.9431      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9040      1.00000
      2      -5.9853      1.00000
      3      -4.6089      1.00000
      4      -2.7590      1.00000
      5      -0.4010      1.00000
      6       1.8599      1.00000
      7       2.4908      1.00000
      8       3.2803      0.61633
      9       4.4755     -0.00000
     10       5.4648     -0.00000
     11       6.1486     -0.00000
     12       7.5058     -0.00000
     13       8.0916     -0.00000
     14       8.3767     -0.00000
     15       8.6883     -0.00000
     16       8.9431      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9040      1.00000
      2      -5.9853      1.00000
      3      -4.6089      1.00000
      4      -2.7590      1.00000
      5      -0.4010      1.00000
      6       1.8599      1.00000
      7       2.4908      1.00000
      8       3.2803      0.61633
      9       4.4755     -0.00000
     10       5.4648     -0.00000
     11       6.1486     -0.00000
     12       7.5058     -0.00000
     13       8.0916     -0.00000
     14       8.3767     -0.00000
     15       8.6883     -0.00000
     16       8.9431      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9040      1.00000
      2      -5.9853      1.00000
      3      -4.6089      1.00000
      4      -2.7590      1.00000
      5      -0.4010      1.00000
      6       1.8599      1.00000
      7       2.4908      1.00000
      8       3.2803      0.61633
      9       4.4755     -0.00000
     10       5.4648     -0.00000
     11       6.1486     -0.00000
     12       7.5058     -0.00000
     13       8.0916     -0.00000
     14       8.3767     -0.00000
     15       8.6883     -0.00000
     16       8.9431      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9040      1.00000
      2      -5.9853      1.00000
      3      -4.6089      1.00000
      4      -2.7590      1.00000
      5      -0.4010      1.00000
      6       1.8599      1.00000
      7       2.4908      1.00000
      8       3.2803      0.61633
      9       4.4755     -0.00000
     10       5.4648     -0.00000
     11       6.1486     -0.00000
     12       7.5058     -0.00000
     13       8.0916     -0.00000
     14       8.3767     -0.00000
     15       8.6883     -0.00000
     16       8.9431      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4800      1.00000
      2      -3.5653      1.00000
      3      -2.2061      1.00000
      4      -1.4602      1.00000
      5      -0.7087      1.00000
      6      -0.3229      1.00000
      7       0.9268      1.00000
      8       2.2768      1.00000
      9       2.8524      1.00294
     10       4.7159     -0.00000
     11       5.0519     -0.00000
     12       6.9558     -0.00000
     13       7.4661     -0.00000
     14       7.7827     -0.00000
     15       8.4482     -0.00000
     16       9.3566      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4800      1.00000
      2      -3.5653      1.00000
      3      -2.2061      1.00000
      4      -1.4602      1.00000
      5      -0.7087      1.00000
      6      -0.3229      1.00000
      7       0.9268      1.00000
      8       2.2768      1.00000
      9       2.8524      1.00294
     10       4.7159     -0.00000
     11       5.0519     -0.00000
     12       6.9558     -0.00000
     13       7.4661     -0.00000
     14       7.7827     -0.00000
     15       8.4482     -0.00000
     16       9.3567      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4800      1.00000
      2      -3.5653      1.00000
      3      -2.2061      1.00000
      4      -1.4602      1.00000
      5      -0.7087      1.00000
      6      -0.3229      1.00000
      7       0.9268      1.00000
      8       2.2768      1.00000
      9       2.8524      1.00294
     10       4.7159     -0.00000
     11       5.0519     -0.00000
     12       6.9558     -0.00000
     13       7.4661     -0.00000
     14       7.7827     -0.00000
     15       8.4482     -0.00000
     16       9.3567      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4800      1.00000
      2      -3.5653      1.00000
      3      -2.2061      1.00000
      4      -1.4602      1.00000
      5      -0.7087      1.00000
      6      -0.3229      1.00000
      7       0.9268      1.00000
      8       2.2768      1.00000
      9       2.8524      1.00294
     10       4.7159     -0.00000
     11       5.0519     -0.00000
     12       6.9558     -0.00000
     13       7.4661     -0.00000
     14       7.7827     -0.00000
     15       8.4482     -0.00000
     16       9.3566      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4800      1.00000
      2      -3.5653      1.00000
      3      -2.2061      1.00000
      4      -1.4602      1.00000
      5      -0.7087      1.00000
      6      -0.3229      1.00000
      7       0.9268      1.00000
      8       2.2768      1.00000
      9       2.8524      1.00294
     10       4.7159     -0.00000
     11       5.0519     -0.00000
     12       6.9558     -0.00000
     13       7.4661     -0.00000
     14       7.7827     -0.00000
     15       8.4482     -0.00000
     16       9.3566      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4800      1.00000
      2      -3.5653      1.00000
      3      -2.2061      1.00000
      4      -1.4602      1.00000
      5      -0.7087      1.00000
      6      -0.3229      1.00000
      7       0.9268      1.00000
      8       2.2768      1.00000
      9       2.8524      1.00294
     10       4.7159     -0.00000
     11       5.0519     -0.00000
     12       6.9558     -0.00000
     13       7.4661     -0.00000
     14       7.7827     -0.00000
     15       8.4482     -0.00000
     16       9.3566      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2055      1.00000
      2      -6.2872      1.00000
      3      -4.9114      1.00000
      4      -3.0591      1.00000
      5      -0.6793      1.00000
      6       1.9748      1.00000
      7       4.3029     -0.00000
      8       4.7465     -0.00000
      9       5.3410     -0.00000
     10       5.6326     -0.00000
     11       6.1120     -0.00000
     12       6.6401     -0.00000
     13       7.1570     -0.00000
     14       7.8105     -0.00000
     15       8.3848     -0.00000
     16       8.6822     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2055      1.00000
      2      -6.2872      1.00000
      3      -4.9114      1.00000
      4      -3.0591      1.00000
      5      -0.6793      1.00000
      6       1.9748      1.00000
      7       4.3029     -0.00000
      8       4.7465     -0.00000
      9       5.3410     -0.00000
     10       5.6326     -0.00000
     11       6.1120     -0.00000
     12       6.6401     -0.00000
     13       7.1570     -0.00000
     14       7.8105     -0.00000
     15       8.3847     -0.00000
     16       8.6781     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2055      1.00000
      2      -6.2872      1.00000
      3      -4.9114      1.00000
      4      -3.0591      1.00000
      5      -0.6793      1.00000
      6       1.9748      1.00000
      7       4.3029     -0.00000
      8       4.7465     -0.00000
      9       5.3410     -0.00000
     10       5.6326     -0.00000
     11       6.1120     -0.00000
     12       6.6401     -0.00000
     13       7.1570     -0.00000
     14       7.8105     -0.00000
     15       8.3848     -0.00000
     16       8.6890     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -4.1671      1.00000
      3      -2.7974      1.00000
      4      -0.9749      1.00000
      5       0.8270      1.00000
      6       1.2384      1.00000
      7       2.0969      1.00000
      8       3.2754      0.63776
      9       3.7660     -0.00278
     10       4.2960     -0.00000
     11       4.7383     -0.00000
     12       5.1989     -0.00000
     13       6.2661     -0.00000
     14       7.2244     -0.00000
     15       7.5639     -0.00000
     16       7.9804     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -4.1671      1.00000
      3      -2.7974      1.00000
      4      -0.9749      1.00000
      5       0.8270      1.00000
      6       1.2384      1.00000
      7       2.0969      1.00000
      8       3.2754      0.63777
      9       3.7660     -0.00278
     10       4.2960     -0.00000
     11       4.7383     -0.00000
     12       5.1989     -0.00000
     13       6.2661     -0.00000
     14       7.2244     -0.00000
     15       7.5639     -0.00000
     16       7.9804     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -4.1671      1.00000
      3      -2.7974      1.00000
      4      -0.9749      1.00000
      5       0.8270      1.00000
      6       1.2384      1.00000
      7       2.0969      1.00000
      8       3.2754      0.63776
      9       3.7660     -0.00278
     10       4.2960     -0.00000
     11       4.7383     -0.00000
     12       5.1989     -0.00000
     13       6.2661     -0.00000
     14       7.2244     -0.00000
     15       7.5639     -0.00000
     16       7.9804     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -4.1671      1.00000
      3      -2.7974      1.00000
      4      -0.9749      1.00000
      5       0.8270      1.00000
      6       1.2384      1.00000
      7       2.0969      1.00000
      8       3.2754      0.63776
      9       3.7660     -0.00278
     10       4.2960     -0.00000
     11       4.7383     -0.00000
     12       5.1989     -0.00000
     13       6.2661     -0.00000
     14       7.2244     -0.00000
     15       7.5639     -0.00000
     16       7.9804     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -4.1671      1.00000
      3      -2.7974      1.00000
      4      -0.9749      1.00000
      5       0.8270      1.00000
      6       1.2384      1.00000
      7       2.0969      1.00000
      8       3.2754      0.63776
      9       3.7660     -0.00278
     10       4.2960     -0.00000
     11       4.7383     -0.00000
     12       5.1989     -0.00000
     13       6.2661     -0.00000
     14       7.2244     -0.00000
     15       7.5639     -0.00000
     16       7.9804     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0833      1.00000
      2      -4.1671      1.00000
      3      -2.7974      1.00000
      4      -0.9749      1.00000
      5       0.8270      1.00000
      6       1.2384      1.00000
      7       2.0969      1.00000
      8       3.2754      0.63777
      9       3.7660     -0.00278
     10       4.2960     -0.00000
     11       4.7383     -0.00000
     12       5.1989     -0.00000
     13       6.2661     -0.00000
     14       7.2244     -0.00000
     15       7.5639     -0.00000
     16       7.9804     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3696      1.00000
      2      -2.3330      1.00000
      3      -1.4635      1.00000
      4      -1.4493      1.00000
      5      -0.3513      1.00000
      6       0.0458      1.00000
      7       1.5410      1.00000
      8       2.2232      1.00000
      9       3.4178      0.10199
     10       3.7037     -0.00860
     11       4.4072     -0.00000
     12       5.1325     -0.00000
     13       6.1130     -0.00000
     14       6.6755     -0.00000
     15       6.9307     -0.00000
     16       7.6761     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3696      1.00000
      2      -2.3330      1.00000
      3      -1.4635      1.00000
      4      -1.4493      1.00000
      5      -0.3513      1.00000
      6       0.0458      1.00000
      7       1.5410      1.00000
      8       2.2232      1.00000
      9       3.4178      0.10199
     10       3.7037     -0.00860
     11       4.4072     -0.00000
     12       5.1325     -0.00000
     13       6.1130     -0.00000
     14       6.6755     -0.00000
     15       6.9307     -0.00000
     16       7.6761     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3696      1.00000
      2      -2.3330      1.00000
      3      -1.4635      1.00000
      4      -1.4493      1.00000
      5      -0.3513      1.00000
      6       0.0458      1.00000
      7       1.5410      1.00000
      8       2.2232      1.00000
      9       3.4178      0.10199
     10       3.7037     -0.00860
     11       4.4072     -0.00000
     12       5.1325     -0.00000
     13       6.1130     -0.00000
     14       6.6755     -0.00000
     15       6.9307     -0.00000
     16       7.6761     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6480      1.00000
      2      -1.7486      1.00000
      3      -0.4320      1.00000
      4       0.3313      1.00000
      5       0.3804      1.00000
      6       0.9676      1.00000
      7       1.1782      1.00000
      8       1.4466      1.00000
      9       2.5867      1.00000
     10       2.5950      1.00000
     11       4.4034     -0.00000
     12       4.4635     -0.00000
     13       5.0746     -0.00000
     14       6.4633     -0.00000
     15       6.9399     -0.00000
     16       6.9606     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6480      1.00000
      2      -1.7486      1.00000
      3      -0.4320      1.00000
      4       0.3313      1.00000
      5       0.3804      1.00000
      6       0.9676      1.00000
      7       1.1782      1.00000
      8       1.4466      1.00000
      9       2.5867      1.00000
     10       2.5950      1.00000
     11       4.4034     -0.00000
     12       4.4635     -0.00000
     13       5.0746     -0.00000
     14       6.4633     -0.00000
     15       6.9399     -0.00000
     16       6.9606     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6480      1.00000
      2      -1.7486      1.00000
      3      -0.4320      1.00000
      4       0.3313      1.00000
      5       0.3804      1.00000
      6       0.9676      1.00000
      7       1.1782      1.00000
      8       1.4466      1.00000
      9       2.5867      1.00000
     10       2.5950      1.00000
     11       4.4034     -0.00000
     12       4.4635     -0.00000
     13       5.0746     -0.00000
     14       6.4633     -0.00000
     15       6.9399     -0.00000
     16       6.9606     -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
  8.061  13.761   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.761  23.483   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469  -0.000
  0.000   0.000   0.000   0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.061  13.761   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.761  23.483   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
117.821 -62.915   0.000  -0.139  -0.000  -0.000  -0.012   0.000
-62.915  33.597  -0.000   0.066   0.000   0.000   0.008  -0.000
  0.000  -0.000   2.096   0.000  -0.000  -0.325  -0.000   0.000
 -0.139   0.066   0.000   1.587  -0.000   0.000  -0.244  -0.000
 -0.000   0.000  -0.000  -0.000   2.096   0.000   0.000  -0.325
 -0.000   0.000  -0.325   0.000   0.000   0.050  -0.000  -0.000
 -0.012   0.008  -0.000  -0.244   0.000  -0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.325  -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      0.0018: real time      0.0018
    FORHF :  cpu time    200.5885: real time    202.0091
    FORNL :  cpu time      0.4505: real time      0.4556
    FORCOR:  cpu time      1.9538: real time      1.9645
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.333E-06 0.881E-06 0.179E+03   0.374E-13 0.283E-13 -.178E+03   -.721E-06 -.157E-05 -.106E+01
   0.463E-06 0.186E-05 0.900E+02   0.343E-14 -.112E-14 -.901E+02   -.824E-06 -.178E-05 0.133E+00
   0.421E-05 0.229E-05 -.847E-01   -.136E-12 -.787E-13 0.840E-01   -.412E-05 -.244E-05 0.589E-02
   -.498E-06 -.250E-05 -.900E+02   0.128E-12 0.803E-13 0.902E+02   -.154E-06 0.238E-05 -.129E+00
   -.244E-05 -.386E-06 -.179E+03   -.432E-13 -.257E-13 0.178E+03   0.314E-05 0.348E-06 0.104E+01
 -----------------------------------------------------------------------------------------------
   0.210E-05 0.229E-05 0.634E-02   -.971E-14 0.313E-14 -.284E-13   -.268E-05 -.306E-05 -.121E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.017465
      0.00000      0.00000      2.37081        -0.000000      0.000000     -0.000382
      1.42873      0.82488      4.72244        -0.000000     -0.000000      0.006168
      2.85746      1.64976      7.07586        -0.000000      0.000000      0.004768
      0.00000      0.00000      9.45046         0.000000     -0.000000      0.006910
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.006643


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.90140162 eV

  energy  without entropy=      -13.89000285  energy(sigma->0) =      -13.89760203
 
 d Force = 0.2215625E-03[ 0.179E-03, 0.264E-03]  d Energy = 0.2490764E-03-0.275E-04
 d Force = 0.2626111E+01[ 0.262E+01, 0.263E+01]  d Ewald  = 0.2626111E+01-0.694E-07


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


    POTLOK:  cpu time      1.9574: real time      1.9682


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.524E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  46.0926
 eigenvalue spectrum of G is 46.0926


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


    WAVPRE:  cpu time      0.0060: real time      0.0705
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0668: real time      0.0671
    POTLOK:  cpu time      1.9574: real time      1.9685
    EDDIAG:  cpu time    278.1721: real time    280.4307
    CHARGE:  cpu time      0.2009: real time      0.2025
 writing wavefunctions
     LOOP+:  cpu time   4156.6513: real time   4190.9503


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


    POTLOK:  cpu time      0.7260: real time      0.7315
    SETDIJ:  cpu time      1.2353: real time      1.2405
    TRIAL :  cpu time    280.1780: real time    282.4653
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2011: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    282.3511: real time    284.6516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8525557E-02  (-0.5025348E-02)
 number of electron      15.0000000 magnetization      -0.0000223
 augmentation part       -0.0033502 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.40186770
  -Hartree energ DENC   =      -678.02586740
  -exchange      EXHF   =        33.14425278
  -V(xc)+E(xc)   XCENC  =       -83.58770622
  PAW double counting   =    102819.73091103  -102718.77186291
  entropy T*S    EENTRO =        -0.01162466
  eigenvalues    EBANDS =       -33.35419539
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89286842 eV

  energy without entropy =      -13.88124377  energy(sigma->0) =      -13.88899354
  exchange ACFDT corr.  =        -0.01078899  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2343: real time      1.2395
    TRIAL :  cpu time    280.7412: real time    283.0324
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2007: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    282.9026: real time    285.2065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2999663E-02  (-0.3591913E-02)
 number of electron      15.0000000 magnetization      -0.0000224
 augmentation part       -0.0033352 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.40186770
  -Hartree energ DENC   =      -677.20067661
  -exchange      EXHF   =        33.13982112
  -V(xc)+E(xc)   XCENC  =       -83.58934171
  PAW double counting   =    102811.38462577  -102710.42550127
  entropy T*S    EENTRO =        -0.01167676
  eigenvalues    EBANDS =       -34.17642267
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89586809 eV

  energy without entropy =      -13.88419133  energy(sigma->0) =      -13.89197583
  exchange ACFDT corr.  =        -0.01086234  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7280
    SETDIJ:  cpu time      1.2335: real time      1.2387
    TRIAL :  cpu time    280.3474: real time    282.6332
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2008: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    282.5076: real time    284.8058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2707088E-02  (-0.2034072E-02)
 number of electron      15.0000000 magnetization      -0.0000226
 augmentation part       -0.0033220 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.40186770
  -Hartree energ DENC   =      -676.79317353
  -exchange      EXHF   =        33.13615053
  -V(xc)+E(xc)   XCENC  =       -83.59065862
  PAW double counting   =    102806.43871325  -102705.47956678
  entropy T*S    EENTRO =        -0.01177538
  eigenvalues    EBANDS =       -34.58161521
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89857518 eV

  energy without entropy =      -13.88679979  energy(sigma->0) =      -13.89465005
  exchange ACFDT corr.  =        -0.01079210  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2308: real time      1.2359
    TRIAL :  cpu time    279.9011: real time    282.1802
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2013: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    282.0592: real time    284.3507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1394169E-02  (-0.1220206E-02)
 number of electron      15.0000000 magnetization      -0.0000229
 augmentation part       -0.0033182 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.40186770
  -Hartree energ DENC   =      -676.94705363
  -exchange      EXHF   =        33.13503537
  -V(xc)+E(xc)   XCENC  =       -83.59104745
  PAW double counting   =    102811.12014045  -102710.16105673
  entropy T*S    EENTRO =        -0.01182439
  eigenvalues    EBANDS =       -34.42746391
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89996934 eV

  energy without entropy =      -13.88814495  energy(sigma->0) =      -13.89602788
  exchange ACFDT corr.  =        -0.01084850  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7287
    SETDIJ:  cpu time      1.2309: real time      1.2361
    TRIAL :  cpu time    280.7771: real time    283.0770
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2010: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    282.9360: real time    285.2483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8034499E-03  (-0.4777501E-03)
 number of electron      15.0000000 magnetization      -0.0000231
 augmentation part       -0.0033164 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.40186770
  -Hartree energ DENC   =      -677.12547058
  -exchange      EXHF   =        33.13533503
  -V(xc)+E(xc)   XCENC  =       -83.59096364
  PAW double counting   =    102829.94217148  -102728.98325318
  entropy T*S    EENTRO =        -0.01181439
  eigenvalues    EBANDS =       -34.25001947
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90077279 eV

  energy without entropy =      -13.88895841  energy(sigma->0) =      -13.89683466
  exchange ACFDT corr.  =        -0.01093203  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7283
    SETDIJ:  cpu time      1.2436: real time      1.2489
    TRIAL :  cpu time    280.2151: real time    282.4993
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2003: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    282.3852: real time    284.6819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3527374E-03  (-0.2815798E-03)
 number of electron      15.0000000 magnetization      -0.0000232
 augmentation part       -0.0033094 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.40186770
  -Hartree energ DENC   =      -677.10434747
  -exchange      EXHF   =        33.13580971
  -V(xc)+E(xc)   XCENC  =       -83.59083678
  PAW double counting   =    102863.52634703  -102762.56755386
  entropy T*S    EENTRO =        -0.01179925
  eigenvalues    EBANDS =       -34.27198172
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90112553 eV

  energy without entropy =      -13.88932628  energy(sigma->0) =      -13.89719245
  exchange ACFDT corr.  =        -0.01093663  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7283
    SETDIJ:  cpu time      1.2319: real time      1.2371
    TRIAL :  cpu time    279.3232: real time    281.5937
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2008: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    281.4827: real time    283.7656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1697555E-03  (-0.1370836E-03)
 number of electron      15.0000000 magnetization      -0.0000232
 augmentation part       -0.0032962 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.40186770
  -Hartree energ DENC   =      -677.05168614
  -exchange      EXHF   =        33.13621253
  -V(xc)+E(xc)   XCENC  =       -83.59071721
  PAW double counting   =    102903.81951595  -102802.86082956
  entropy T*S    EENTRO =        -0.01181014
  eigenvalues    EBANDS =       -34.32524354
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90129529 eV

  energy without entropy =      -13.88948514  energy(sigma->0) =      -13.89735857
  exchange ACFDT corr.  =        -0.01093271  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7287
    SETDIJ:  cpu time      1.2322: real time      1.2373
    TRIAL :  cpu time    280.1140: real time    282.3963
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2009: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    282.2746: real time    284.5692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094672E-03  (-0.9138411E-04)
 number of electron      15.0000000 magnetization      -0.0000233
 augmentation part       -0.0032803 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.40186770
  -Hartree energ DENC   =      -677.08850498
  -exchange      EXHF   =        33.13655858
  -V(xc)+E(xc)   XCENC  =       -83.59059553
  PAW double counting   =    102943.36519365  -102842.40651888
  entropy T*S    EENTRO =        -0.01183354
  eigenvalues    EBANDS =       -34.28897940
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90140475 eV

  energy without entropy =      -13.88957121  energy(sigma->0) =      -13.89746024
  exchange ACFDT corr.  =        -0.01094549  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7304
    SETDIJ:  cpu time      1.2320: real time      1.2373
    TRIAL :  cpu time    279.2235: real time    281.5012
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2004: real time      0.2021
    --------------------------------------------
      LOOP:  cpu time    281.3829: real time    283.6751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6741036E-04  (-0.6317742E-04)
 number of electron      15.0000000 magnetization      -0.0000233
 augmentation part       -0.0032650 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.40186770
  -Hartree energ DENC   =      -677.14432056
  -exchange      EXHF   =        33.13667056
  -V(xc)+E(xc)   XCENC  =       -83.59054869
  PAW double counting   =    102979.62155313  -102878.66295017
  entropy T*S    EENTRO =        -0.01184915
  eigenvalues    EBANDS =       -34.23329483
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90147216 eV

  energy without entropy =      -13.88962301  energy(sigma->0) =      -13.89752245
  exchange ACFDT corr.  =        -0.01096572  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7276
    SETDIJ:  cpu time      1.2325: real time      1.2379
    TRIAL :  cpu time    280.4414: real time    282.7233
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2009: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    282.6005: real time    284.8949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4772209E-04  (-0.3088733E-04)
 number of electron      15.0000000 magnetization      -0.0000235
 augmentation part       -0.0032521 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.40186770
  -Hartree energ DENC   =      -677.13870283
  -exchange      EXHF   =        33.13650963
  -V(xc)+E(xc)   XCENC  =       -83.59060106
  PAW double counting   =    103012.32035626  -102911.36172357
  entropy T*S    EENTRO =        -0.01185615
  eigenvalues    EBANDS =       -34.23876111
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90151989 eV

  energy without entropy =      -13.88966374  energy(sigma->0) =      -13.89756784
  exchange ACFDT corr.  =        -0.01097893  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7279
    SETDIJ:  cpu time      1.2331: real time      1.2402
    TRIAL :  cpu time    279.4490: real time    281.7132
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1996: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time    281.6075: real time    283.8860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2410730E-04  (-0.1749980E-04)
 number of electron      15.0000000 magnetization      -0.0000236
 augmentation part       -0.0032418 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.40186770
  -Hartree energ DENC   =      -677.09780890
  -exchange      EXHF   =        33.13628398
  -V(xc)+E(xc)   XCENC  =       -83.59068011
  PAW double counting   =    103040.73550423  -102939.77685403
  entropy T*S    EENTRO =        -0.01186306
  eigenvalues    EBANDS =       -34.27938495
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90154399 eV

  energy without entropy =      -13.88968093  energy(sigma->0) =      -13.89758964
  exchange ACFDT corr.  =        -0.01098581  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7279
    SETDIJ:  cpu time      1.2347: real time      1.2399
    TRIAL :  cpu time    279.8887: real time    282.1744
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2006: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time    282.0504: real time    284.3486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1225852E-04  (-0.8021974E-05)
 number of electron      15.0000000 magnetization      -0.0000238
 augmentation part       -0.0032334 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.40186770
  -Hartree energ DENC   =      -677.08048556
  -exchange      EXHF   =        33.13617989
  -V(xc)+E(xc)   XCENC  =       -83.59071707
  PAW double counting   =    103064.32740986  -102963.36874705
  entropy T*S    EENTRO =        -0.01187203
  eigenvalues    EBANDS =       -34.29658521
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90155625 eV

  energy without entropy =      -13.88968422  energy(sigma->0) =      -13.89759891
  exchange ACFDT corr.  =        -0.01099350  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2322: real time      1.2373
    TRIAL :  cpu time    279.7564: real time    282.0387
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    279.1889: real time    281.4548
    CHARGE:  cpu time      0.2001: real time      0.2018
    --------------------------------------------
      LOOP:  cpu time    561.1037: real time    565.6644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6207934E-05  (-0.3803277E-05)
 number of electron      15.0000000 magnetization      -0.0000240
 augmentation part       -0.0032270 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       378.40186770
  -Hartree energ DENC   =      -677.09323219
  -exchange      EXHF   =        33.13624331
  -V(xc)+E(xc)   XCENC  =       -83.59070958
  PAW double counting   =    103083.70548523  -102982.74684413
  entropy T*S    EENTRO =        -0.01187949
  eigenvalues    EBANDS =       -34.28384171
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90156246 eV

  energy without entropy =      -13.88968297  energy(sigma->0) =      -13.89760263
  exchange ACFDT corr.  =        -0.01100312  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9884


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7380       2 -69.7831       3 -69.8643       4 -69.7807       5 -69.7345
 
 
 
 E-fermi :   3.3176     XC(G=0):  -5.1327     alpha+bet : -8.9779

 Fermi energy:         3.3176129492

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8028      1.00000
      2      -9.8905      1.00000
      3      -8.5313      1.00000
      4      -6.7042      1.00000
      5      -4.3626      1.00000
      6      -1.5555      1.00000
      7       1.5765      1.00000
      8       4.5655     -0.00000
      9       5.3549     -0.00000
     10       7.8996     -0.00000
     11       7.9423     -0.00000
     12      11.8715      0.00000
     13      12.1525      0.00000
     14      16.1480      0.00000
     15      16.1533      0.00000
     16      16.1613      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5023      1.00000
      2      -9.5896      1.00000
      3      -8.2291      1.00000
      4      -6.3996      1.00000
      5      -4.0514      1.00000
      6      -1.2516      1.00000
      7       1.8856      1.00000
      8       4.8298     -0.00000
      9       5.6064     -0.00000
     10       8.1414     -0.00000
     11       8.1805     -0.00000
     12      12.0295      0.00000
     13      12.2693      0.00000
     14      12.5403      0.00000
     15      13.3088      0.00000
     16      14.1079      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5023      1.00000
      2      -9.5896      1.00000
      3      -8.2291      1.00000
      4      -6.3996      1.00000
      5      -4.0514      1.00000
      6      -1.2516      1.00000
      7       1.8856      1.00000
      8       4.8298     -0.00000
      9       5.6064     -0.00000
     10       8.1414     -0.00000
     11       8.1805     -0.00000
     12      12.0295      0.00000
     13      12.2693      0.00000
     14      12.5403      0.00000
     15      13.3088      0.00000
     16      14.1005      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5023      1.00000
      2      -9.5896      1.00000
      3      -8.2291      1.00000
      4      -6.3996      1.00000
      5      -4.0514      1.00000
      6      -1.2516      1.00000
      7       1.8856      1.00000
      8       4.8298     -0.00000
      9       5.6064     -0.00000
     10       8.1414     -0.00000
     11       8.1805     -0.00000
     12      12.0295      0.00000
     13      12.2693      0.00000
     14      12.5403      0.00000
     15      13.3088      0.00000
     16      14.1156      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6002      1.00000
      2      -8.6865      1.00000
      3      -7.3224      1.00000
      4      -5.4861      1.00000
      5      -3.1211      1.00000
      6      -0.3438      1.00000
      7       2.7792      1.00048
      8       5.5766     -0.00000
      9       6.3455     -0.00000
     10       8.0671     -0.00000
     11       8.8043      0.00000
     12       8.8831      0.00000
     13       9.3388      0.00000
     14      10.1249      0.00000
     15      11.6053      0.00000
     16      12.4745      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6002      1.00000
      2      -8.6865      1.00000
      3      -7.3224      1.00000
      4      -5.4861      1.00000
      5      -3.1211      1.00000
      6      -0.3438      1.00000
      7       2.7792      1.00048
      8       5.5766     -0.00000
      9       6.3455     -0.00000
     10       8.0671     -0.00000
     11       8.8043      0.00000
     12       8.8831      0.00000
     13       9.3388      0.00000
     14      10.1249      0.00000
     15      11.6053      0.00000
     16      12.4998      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6002      1.00000
      2      -8.6865      1.00000
      3      -7.3224      1.00000
      4      -5.4861      1.00000
      5      -3.1211      1.00000
      6      -0.3438      1.00000
      7       2.7792      1.00048
      8       5.5766     -0.00000
      9       6.3455     -0.00000
     10       8.0671     -0.00000
     11       8.8043      0.00000
     12       8.8831      0.00000
     13       9.3388      0.00000
     14      10.1249      0.00000
     15      11.6053      0.00000
     16      12.6323      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0946      1.00000
      2      -7.1790      1.00000
      3      -5.8096      1.00000
      4      -3.9660      1.00000
      5      -1.5901      1.00000
      6       1.1230      1.00000
      7       3.6112     -0.02885
      8       4.4579     -0.00000
      9       5.0629     -0.00000
     10       6.1325     -0.00000
     11       7.0386     -0.00000
     12       7.6337     -0.00000
     13       7.8500     -0.00000
     14       9.7189      0.00000
     15      10.1200      0.00000
     16      10.3304      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.0946      1.00000
      2      -7.1790      1.00000
      3      -5.8096      1.00000
      4      -3.9660      1.00000
      5      -1.5901      1.00000
      6       1.1230      1.00000
      7       3.6112     -0.02885
      8       4.4579     -0.00000
      9       5.0629     -0.00000
     10       6.1325     -0.00000
     11       7.0386     -0.00000
     12       7.6337     -0.00000
     13       7.8500     -0.00000
     14       9.7189      0.00000
     15      10.1200      0.00000
     16      10.3304      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.0946      1.00000
      2      -7.1790      1.00000
      3      -5.8096      1.00000
      4      -3.9660      1.00000
      5      -1.5901      1.00000
      6       1.1230      1.00000
      7       3.6112     -0.02885
      8       4.4579     -0.00000
      9       5.0629     -0.00000
     10       6.1325     -0.00000
     11       7.0386     -0.00000
     12       7.6337     -0.00000
     13       7.8500     -0.00000
     14       9.7189      0.00000
     15      10.1200      0.00000
     16      10.3304      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9795      1.00000
      2      -5.0629      1.00000
      3      -3.6924      1.00000
      4      -1.8665      1.00000
      5      -0.0522      1.00000
      6       0.3742      1.00000
      7       1.2512      1.00000
      8       2.5137      1.00000
      9       3.3961      0.19123
     10       4.2336     -0.00000
     11       6.1949     -0.00000
     12       6.5296     -0.00000
     13       8.5681     -0.00000
     14       9.0062      0.00000
     15       9.3669      0.00000
     16      10.5895      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.9795      1.00000
      2      -5.0629      1.00000
      3      -3.6924      1.00000
      4      -1.8665      1.00000
      5      -0.0522      1.00000
      6       0.3742      1.00000
      7       1.2512      1.00000
      8       2.5137      1.00000
      9       3.3961      0.19123
     10       4.2336     -0.00000
     11       6.1949     -0.00000
     12       6.5296     -0.00000
     13       8.5681     -0.00000
     14       9.0062      0.00000
     15       9.3669      0.00000
     16      10.5894      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.9795      1.00000
      2      -5.0629      1.00000
      3      -3.6924      1.00000
      4      -1.8665      1.00000
      5      -0.0522      1.00000
      6       0.3742      1.00000
      7       1.2512      1.00000
      8       2.5137      1.00000
      9       3.3961      0.19123
     10       4.2336     -0.00000
     11       6.1949     -0.00000
     12       6.5296     -0.00000
     13       8.5681     -0.00000
     14       9.0062      0.00000
     15       9.3669      0.00000
     16      10.5894      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2685      1.00000
      2      -3.2362      1.00000
      3      -2.3560      1.00000
      4      -2.3435      1.00000
      5      -1.2246      1.00000
      6      -0.8275      1.00000
      7       0.6837      1.00000
      8       1.3827      1.00000
      9       3.3485      0.36665
     10       3.4607      0.03264
     11       5.7045     -0.00000
     12       6.0285     -0.00000
     13       8.3361     -0.00000
     14       8.8326      0.00000
     15      10.3520      0.00000
     16      10.5559      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2685      1.00000
      2      -3.2362      1.00000
      3      -2.3560      1.00000
      4      -2.3435      1.00000
      5      -1.2246      1.00000
      6      -0.8275      1.00000
      7       0.6837      1.00000
      8       1.3827      1.00000
      9       3.3485      0.36665
     10       3.4607      0.03264
     11       5.7045     -0.00000
     12       6.0285     -0.00000
     13       8.3361     -0.00000
     14       8.8326      0.00000
     15      10.3520      0.00000
     16      10.5558      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2685      1.00000
      2      -3.2362      1.00000
      3      -2.3560      1.00000
      4      -2.3435      1.00000
      5      -1.2246      1.00000
      6      -0.8275      1.00000
      7       0.6837      1.00000
      8       1.3827      1.00000
      9       3.3485      0.36665
     10       3.4607      0.03264
     11       5.7045     -0.00000
     12       6.0285     -0.00000
     13       8.3361     -0.00000
     14       8.8326      0.00000
     15      10.3520      0.00000
     16      10.5559      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9010      1.00000
      2      -8.9876      1.00000
      3      -7.6247      1.00000
      4      -5.7905      1.00000
      5      -3.4306      1.00000
      6      -0.6453      1.00000
      7       2.4886      1.00000
      8       5.3436     -0.00000
      9       6.1048     -0.00000
     10       8.5952     -0.00000
     11       8.5986     -0.00000
     12      10.5566      0.00000
     13      10.6086      0.00000
     14      11.1010      0.00000
     15      11.2633      0.00000
     16      12.1038      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9010      1.00000
      2      -8.9876      1.00000
      3      -7.6247      1.00000
      4      -5.7905      1.00000
      5      -3.4306      1.00000
      6      -0.6453      1.00000
      7       2.4886      1.00000
      8       5.3436     -0.00000
      9       6.1048     -0.00000
     10       8.5952     -0.00000
     11       8.5986     -0.00000
     12      10.5566      0.00000
     13      10.6086      0.00000
     14      11.1010      0.00000
     15      11.2633      0.00000
     16      12.1046      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9010      1.00000
      2      -8.9876      1.00000
      3      -7.6247      1.00000
      4      -5.7905      1.00000
      5      -3.4306      1.00000
      6      -0.6453      1.00000
      7       2.4886      1.00000
      8       5.3436     -0.00000
      9       6.1048     -0.00000
     10       8.5952     -0.00000
     11       8.5986     -0.00000
     12      10.5566      0.00000
     13      10.6086      0.00000
     14      11.1010      0.00000
     15      11.2633      0.00000
     16      12.1039      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.6971      1.00000
      2      -7.7823      1.00000
      3      -6.4149      1.00000
      4      -4.5733      1.00000
      5      -2.1976      1.00000
      6       0.5520      1.00000
      7       3.6003     -0.03115
      8       5.8885     -0.00000
      9       6.6991     -0.00000
     10       7.1153     -0.00000
     11       7.1850     -0.00000
     12       8.2794     -0.00000
     13       8.8668      0.00000
     14       9.4353      0.00000
     15       9.7661      0.00000
     16       9.9581      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6971      1.00000
      2      -7.7823      1.00000
      3      -6.4149      1.00000
      4      -4.5733      1.00000
      5      -2.1976      1.00000
      6       0.5520      1.00000
      7       3.6003     -0.03115
      8       5.8885     -0.00000
      9       6.6991     -0.00000
     10       7.1153     -0.00000
     11       7.1850     -0.00000
     12       8.2794     -0.00000
     13       8.8668      0.00000
     14       9.4353      0.00000
     15       9.7630      0.00000
     16       9.9582      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.6971      1.00000
      2      -7.7823      1.00000
      3      -6.4149      1.00000
      4      -4.5733      1.00000
      5      -2.1976      1.00000
      6       0.5520      1.00000
      7       3.6003     -0.03115
      8       5.8885     -0.00000
      9       6.6991     -0.00000
     10       7.1153     -0.00000
     11       7.1850     -0.00000
     12       8.2794     -0.00000
     13       8.8668      0.00000
     14       9.4352      0.00000
     15       9.7647      0.00000
     16       9.9563      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.6971      1.00000
      2      -7.7823      1.00000
      3      -6.4149      1.00000
      4      -4.5733      1.00000
      5      -2.1976      1.00000
      6       0.5520      1.00000
      7       3.6003     -0.03115
      8       5.8885     -0.00000
      9       6.6991     -0.00000
     10       7.1153     -0.00000
     11       7.1850     -0.00000
     12       8.2794     -0.00000
     13       8.8668      0.00000
     14       9.4352      0.00000
     15       9.7642      0.00000
     16       9.9586      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6971      1.00000
      2      -7.7823      1.00000
      3      -6.4149      1.00000
      4      -4.5733      1.00000
      5      -2.1976      1.00000
      6       0.5520      1.00000
      7       3.6003     -0.03115
      8       5.8885     -0.00000
      9       6.6991     -0.00000
     10       7.1153     -0.00000
     11       7.1850     -0.00000
     12       8.2794     -0.00000
     13       8.8668      0.00000
     14       9.4353      0.00000
     15       9.7661      0.00000
     16       9.9559      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.6971      1.00000
      2      -7.7823      1.00000
      3      -6.4149      1.00000
      4      -4.5733      1.00000
      5      -2.1976      1.00000
      6       0.5520      1.00000
      7       3.6003     -0.03115
      8       5.8885     -0.00000
      9       6.6991     -0.00000
     10       7.1153     -0.00000
     11       7.1850     -0.00000
     12       8.2794     -0.00000
     13       8.8668      0.00000
     14       9.4352      0.00000
     15       9.7637      0.00000
     16       9.9548      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9700      1.00000
      3      -4.5986      1.00000
      4      -2.7559      1.00000
      5      -0.4082      1.00000
      6       1.8713      1.00000
      7       2.4993      1.00000
      8       3.2933      0.59872
      9       4.4857     -0.00000
     10       5.4565     -0.00000
     11       6.1519     -0.00000
     12       7.5130     -0.00000
     13       8.0896     -0.00000
     14       8.3735     -0.00000
     15       8.6859     -0.00000
     16       8.9490      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9700      1.00000
      3      -4.5986      1.00000
      4      -2.7559      1.00000
      5      -0.4082      1.00000
      6       1.8713      1.00000
      7       2.4993      1.00000
      8       3.2933      0.59872
      9       4.4857     -0.00000
     10       5.4565     -0.00000
     11       6.1519     -0.00000
     12       7.5130     -0.00000
     13       8.0896     -0.00000
     14       8.3735     -0.00000
     15       8.6859     -0.00000
     16       8.9490      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9700      1.00000
      3      -4.5986      1.00000
      4      -2.7559      1.00000
      5      -0.4082      1.00000
      6       1.8713      1.00000
      7       2.4993      1.00000
      8       3.2933      0.59872
      9       4.4857     -0.00000
     10       5.4565     -0.00000
     11       6.1519     -0.00000
     12       7.5130     -0.00000
     13       8.0896     -0.00000
     14       8.3735     -0.00000
     15       8.6859     -0.00000
     16       8.9490      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9700      1.00000
      3      -4.5986      1.00000
      4      -2.7559      1.00000
      5      -0.4082      1.00000
      6       1.8713      1.00000
      7       2.4993      1.00000
      8       3.2933      0.59872
      9       4.4857     -0.00000
     10       5.4565     -0.00000
     11       6.1519     -0.00000
     12       7.5130     -0.00000
     13       8.0896     -0.00000
     14       8.3735     -0.00000
     15       8.6859     -0.00000
     16       8.9490      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9700      1.00000
      3      -4.5986      1.00000
      4      -2.7559      1.00000
      5      -0.4082      1.00000
      6       1.8713      1.00000
      7       2.4993      1.00000
      8       3.2933      0.59872
      9       4.4857     -0.00000
     10       5.4565     -0.00000
     11       6.1519     -0.00000
     12       7.5130     -0.00000
     13       8.0896     -0.00000
     14       8.3735     -0.00000
     15       8.6859     -0.00000
     16       8.9490      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9700      1.00000
      3      -4.5986      1.00000
      4      -2.7559      1.00000
      5      -0.4082      1.00000
      6       1.8713      1.00000
      7       2.4993      1.00000
      8       3.2933      0.59872
      9       4.4857     -0.00000
     10       5.4565     -0.00000
     11       6.1519     -0.00000
     12       7.5130     -0.00000
     13       8.0896     -0.00000
     14       8.3735     -0.00000
     15       8.6859     -0.00000
     16       8.9490      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4619      1.00000
      2      -3.5495      1.00000
      3      -2.1952      1.00000
      4      -1.4419      1.00000
      5      -0.6957      1.00000
      6      -0.3153      1.00000
      7       0.9350      1.00000
      8       2.2710      1.00000
      9       2.8538      1.00255
     10       4.7155     -0.00000
     11       5.0449     -0.00000
     12       6.9652     -0.00000
     13       7.4655     -0.00000
     14       7.7842     -0.00000
     15       8.4549     -0.00000
     16       9.3638      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4619      1.00000
      2      -3.5495      1.00000
      3      -2.1952      1.00000
      4      -1.4419      1.00000
      5      -0.6957      1.00000
      6      -0.3153      1.00000
      7       0.9350      1.00000
      8       2.2710      1.00000
      9       2.8538      1.00255
     10       4.7155     -0.00000
     11       5.0449     -0.00000
     12       6.9652     -0.00000
     13       7.4655     -0.00000
     14       7.7842     -0.00000
     15       8.4549     -0.00000
     16       9.3638      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4619      1.00000
      2      -3.5495      1.00000
      3      -2.1952      1.00000
      4      -1.4419      1.00000
      5      -0.6957      1.00000
      6      -0.3153      1.00000
      7       0.9350      1.00000
      8       2.2710      1.00000
      9       2.8538      1.00255
     10       4.7155     -0.00000
     11       5.0449     -0.00000
     12       6.9652     -0.00000
     13       7.4655     -0.00000
     14       7.7842     -0.00000
     15       8.4549     -0.00000
     16       9.3638      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4619      1.00000
      2      -3.5495      1.00000
      3      -2.1952      1.00000
      4      -1.4419      1.00000
      5      -0.6957      1.00000
      6      -0.3153      1.00000
      7       0.9350      1.00000
      8       2.2710      1.00000
      9       2.8538      1.00255
     10       4.7155     -0.00000
     11       5.0449     -0.00000
     12       6.9652     -0.00000
     13       7.4655     -0.00000
     14       7.7842     -0.00000
     15       8.4549     -0.00000
     16       9.3638      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4619      1.00000
      2      -3.5495      1.00000
      3      -2.1952      1.00000
      4      -1.4419      1.00000
      5      -0.6957      1.00000
      6      -0.3153      1.00000
      7       0.9350      1.00000
      8       2.2710      1.00000
      9       2.8538      1.00255
     10       4.7155     -0.00000
     11       5.0449     -0.00000
     12       6.9652     -0.00000
     13       7.4655     -0.00000
     14       7.7842     -0.00000
     15       8.4549     -0.00000
     16       9.3642      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4619      1.00000
      2      -3.5495      1.00000
      3      -2.1952      1.00000
      4      -1.4419      1.00000
      5      -0.6957      1.00000
      6      -0.3153      1.00000
      7       0.9350      1.00000
      8       2.2710      1.00000
      9       2.8538      1.00255
     10       4.7155     -0.00000
     11       5.0449     -0.00000
     12       6.9652     -0.00000
     13       7.4655     -0.00000
     14       7.7842     -0.00000
     15       8.4549     -0.00000
     16       9.3638      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.1878      1.00000
      2      -6.2719      1.00000
      3      -4.9011      1.00000
      4      -3.0560      1.00000
      5      -0.6868      1.00000
      6       1.9756      1.00000
      7       4.3116     -0.00000
      8       4.7635     -0.00000
      9       5.3506     -0.00000
     10       5.6480     -0.00000
     11       6.1163     -0.00000
     12       6.6514     -0.00000
     13       7.1650     -0.00000
     14       7.8028     -0.00000
     15       8.3800     -0.00000
     16       8.6770     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.1878      1.00000
      2      -6.2719      1.00000
      3      -4.9011      1.00000
      4      -3.0560      1.00000
      5      -0.6868      1.00000
      6       1.9756      1.00000
      7       4.3116     -0.00000
      8       4.7634     -0.00000
      9       5.3506     -0.00000
     10       5.6480     -0.00000
     11       6.1163     -0.00000
     12       6.6514     -0.00000
     13       7.1650     -0.00000
     14       7.8028     -0.00000
     15       8.3800     -0.00000
     16       8.6804     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.1878      1.00000
      2      -6.2719      1.00000
      3      -4.9011      1.00000
      4      -3.0560      1.00000
      5      -0.6868      1.00000
      6       1.9756      1.00000
      7       4.3116     -0.00000
      8       4.7635     -0.00000
      9       5.3506     -0.00000
     10       5.6480     -0.00000
     11       6.1163     -0.00000
     12       6.6514     -0.00000
     13       7.1650     -0.00000
     14       7.8028     -0.00000
     15       8.3800     -0.00000
     16       8.6763     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0652      1.00000
      2      -4.1515      1.00000
      3      -2.7866      1.00000
      4      -0.9711      1.00000
      5       0.8406      1.00000
      6       1.2436      1.00000
      7       2.1064      1.00000
      8       3.2863      0.62840
      9       3.7790     -0.00257
     10       4.3028     -0.00000
     11       4.7469     -0.00000
     12       5.2058     -0.00000
     13       6.2735     -0.00000
     14       7.2150     -0.00000
     15       7.5563     -0.00000
     16       7.9819     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0652      1.00000
      2      -4.1515      1.00000
      3      -2.7866      1.00000
      4      -0.9711      1.00000
      5       0.8406      1.00000
      6       1.2436      1.00000
      7       2.1064      1.00000
      8       3.2863      0.62840
      9       3.7790     -0.00257
     10       4.3028     -0.00000
     11       4.7469     -0.00000
     12       5.2058     -0.00000
     13       6.2735     -0.00000
     14       7.2150     -0.00000
     15       7.5563     -0.00000
     16       7.9819     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0652      1.00000
      2      -4.1515      1.00000
      3      -2.7866      1.00000
      4      -0.9711      1.00000
      5       0.8406      1.00000
      6       1.2436      1.00000
      7       2.1064      1.00000
      8       3.2863      0.62840
      9       3.7790     -0.00257
     10       4.3028     -0.00000
     11       4.7469     -0.00000
     12       5.2058     -0.00000
     13       6.2735     -0.00000
     14       7.2150     -0.00000
     15       7.5563     -0.00000
     16       7.9819     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0652      1.00000
      2      -4.1515      1.00000
      3      -2.7866      1.00000
      4      -0.9711      1.00000
      5       0.8406      1.00000
      6       1.2436      1.00000
      7       2.1064      1.00000
      8       3.2863      0.62840
      9       3.7790     -0.00257
     10       4.3028     -0.00000
     11       4.7469     -0.00000
     12       5.2058     -0.00000
     13       6.2735     -0.00000
     14       7.2150     -0.00000
     15       7.5563     -0.00000
     16       7.9819     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0652      1.00000
      2      -4.1515      1.00000
      3      -2.7866      1.00000
      4      -0.9711      1.00000
      5       0.8406      1.00000
      6       1.2436      1.00000
      7       2.1064      1.00000
      8       3.2863      0.62840
      9       3.7790     -0.00257
     10       4.3028     -0.00000
     11       4.7469     -0.00000
     12       5.2058     -0.00000
     13       6.2735     -0.00000
     14       7.2150     -0.00000
     15       7.5563     -0.00000
     16       7.9819     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0652      1.00000
      2      -4.1515      1.00000
      3      -2.7866      1.00000
      4      -0.9711      1.00000
      5       0.8406      1.00000
      6       1.2436      1.00000
      7       2.1064      1.00000
      8       3.2863      0.62840
      9       3.7790     -0.00257
     10       4.3028     -0.00000
     11       4.7469     -0.00000
     12       5.2058     -0.00000
     13       6.2735     -0.00000
     14       7.2150     -0.00000
     15       7.5563     -0.00000
     16       7.9819     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3510      1.00000
      2      -2.3147      1.00000
      3      -1.4474      1.00000
      4      -1.4333      1.00000
      5      -0.3392      1.00000
      6       0.0560      1.00000
      7       1.5450      1.00000
      8       2.2259      1.00000
      9       3.4330      0.08805
     10       3.7070     -0.00933
     11       4.4045     -0.00000
     12       5.1354     -0.00000
     13       6.1204     -0.00000
     14       6.6753     -0.00000
     15       6.9300     -0.00000
     16       7.6787     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3510      1.00000
      2      -2.3147      1.00000
      3      -1.4474      1.00000
      4      -1.4333      1.00000
      5      -0.3392      1.00000
      6       0.0560      1.00000
      7       1.5450      1.00000
      8       2.2259      1.00000
      9       3.4330      0.08806
     10       3.7070     -0.00933
     11       4.4045     -0.00000
     12       5.1354     -0.00000
     13       6.1204     -0.00000
     14       6.6753     -0.00000
     15       6.9300     -0.00000
     16       7.6787     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3510      1.00000
      2      -2.3147      1.00000
      3      -1.4474      1.00000
      4      -1.4333      1.00000
      5      -0.3392      1.00000
      6       0.0560      1.00000
      7       1.5450      1.00000
      8       2.2259      1.00000
      9       3.4330      0.08805
     10       3.7070     -0.00933
     11       4.4045     -0.00000
     12       5.1354     -0.00000
     13       6.1204     -0.00000
     14       6.6753     -0.00000
     15       6.9300     -0.00000
     16       7.6787     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6295      1.00000
      2      -1.7326      1.00000
      3      -0.4205      1.00000
      4       0.3502      1.00000
      5       0.3988      1.00000
      6       0.9800      1.00000
      7       1.1936      1.00000
      8       1.4571      1.00000
      9       2.5970      1.00000
     10       2.6019      1.00000
     11       4.3976     -0.00000
     12       4.4664     -0.00000
     13       5.0760     -0.00000
     14       6.4632     -0.00000
     15       6.9324     -0.00000
     16       6.9525     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6295      1.00000
      2      -1.7326      1.00000
      3      -0.4205      1.00000
      4       0.3502      1.00000
      5       0.3988      1.00000
      6       0.9800      1.00000
      7       1.1936      1.00000
      8       1.4571      1.00000
      9       2.5970      1.00000
     10       2.6019      1.00000
     11       4.3976     -0.00000
     12       4.4664     -0.00000
     13       5.0760     -0.00000
     14       6.4632     -0.00000
     15       6.9324     -0.00000
     16       6.9525     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6295      1.00000
      2      -1.7326      1.00000
      3      -0.4205      1.00000
      4       0.3502      1.00000
      5       0.3988      1.00000
      6       0.9800      1.00000
      7       1.1936      1.00000
      8       1.4571      1.00000
      9       2.5970      1.00000
     10       2.6019      1.00000
     11       4.3976     -0.00000
     12       4.4664     -0.00000
     13       5.0760     -0.00000
     14       6.4632     -0.00000
     15       6.9324     -0.00000
     16       6.9525     -0.00000
 Fermi energy:         3.3176129492

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8028      1.00000
      2      -9.8905      1.00000
      3      -8.5313      1.00000
      4      -6.7042      1.00000
      5      -4.3626      1.00000
      6      -1.5555      1.00000
      7       1.5765      1.00000
      8       4.5655     -0.00000
      9       5.3549     -0.00000
     10       7.8996     -0.00000
     11       7.9423     -0.00000
     12      11.8715      0.00000
     13      12.1525      0.00000
     14      16.1488      0.00000
     15      16.1554      0.00000
     16      16.1809      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5023      1.00000
      2      -9.5896      1.00000
      3      -8.2291      1.00000
      4      -6.3996      1.00000
      5      -4.0514      1.00000
      6      -1.2516      1.00000
      7       1.8856      1.00000
      8       4.8298     -0.00000
      9       5.6064     -0.00000
     10       8.1414     -0.00000
     11       8.1805     -0.00000
     12      12.0295      0.00000
     13      12.2693      0.00000
     14      12.5403      0.00000
     15      13.3087      0.00000
     16      14.1978      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5023      1.00000
      2      -9.5896      1.00000
      3      -8.2291      1.00000
      4      -6.3996      1.00000
      5      -4.0514      1.00000
      6      -1.2516      1.00000
      7       1.8856      1.00000
      8       4.8298     -0.00000
      9       5.6064     -0.00000
     10       8.1414     -0.00000
     11       8.1805     -0.00000
     12      12.0295      0.00000
     13      12.2693      0.00000
     14      12.5403      0.00000
     15      13.3088      0.00000
     16      14.1004      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5023      1.00000
      2      -9.5896      1.00000
      3      -8.2291      1.00000
      4      -6.3996      1.00000
      5      -4.0514      1.00000
      6      -1.2516      1.00000
      7       1.8856      1.00000
      8       4.8298     -0.00000
      9       5.6064     -0.00000
     10       8.1414     -0.00000
     11       8.1805     -0.00000
     12      12.0295      0.00000
     13      12.2693      0.00000
     14      12.5403      0.00000
     15      13.3088      0.00000
     16      14.1462      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6003      1.00000
      2      -8.6865      1.00000
      3      -7.3224      1.00000
      4      -5.4861      1.00000
      5      -3.1211      1.00000
      6      -0.3438      1.00000
      7       2.7792      1.00048
      8       5.5766     -0.00000
      9       6.3455     -0.00000
     10       8.0671     -0.00000
     11       8.8043      0.00000
     12       8.8831      0.00000
     13       9.3388      0.00000
     14      10.1249      0.00000
     15      11.6053      0.00000
     16      12.4758      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6003      1.00000
      2      -8.6865      1.00000
      3      -7.3224      1.00000
      4      -5.4861      1.00000
      5      -3.1211      1.00000
      6      -0.3438      1.00000
      7       2.7792      1.00048
      8       5.5766     -0.00000
      9       6.3455     -0.00000
     10       8.0671     -0.00000
     11       8.8043      0.00000
     12       8.8831      0.00000
     13       9.3388      0.00000
     14      10.1249      0.00000
     15      11.6053      0.00000
     16      12.6444      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6003      1.00000
      2      -8.6865      1.00000
      3      -7.3224      1.00000
      4      -5.4861      1.00000
      5      -3.1211      1.00000
      6      -0.3438      1.00000
      7       2.7792      1.00048
      8       5.5766     -0.00000
      9       6.3455     -0.00000
     10       8.0671     -0.00000
     11       8.8043      0.00000
     12       8.8831      0.00000
     13       9.3388      0.00000
     14      10.1249      0.00000
     15      11.6053      0.00000
     16      12.4742      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0946      1.00000
      2      -7.1790      1.00000
      3      -5.8096      1.00000
      4      -3.9660      1.00000
      5      -1.5901      1.00000
      6       1.1230      1.00000
      7       3.6112     -0.02885
      8       4.4578     -0.00000
      9       5.0629     -0.00000
     10       6.1325     -0.00000
     11       7.0386     -0.00000
     12       7.6337     -0.00000
     13       7.8500     -0.00000
     14       9.7189      0.00000
     15      10.1200      0.00000
     16      10.3304      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.0946      1.00000
      2      -7.1790      1.00000
      3      -5.8096      1.00000
      4      -3.9660      1.00000
      5      -1.5901      1.00000
      6       1.1230      1.00000
      7       3.6112     -0.02885
      8       4.4578     -0.00000
      9       5.0629     -0.00000
     10       6.1325     -0.00000
     11       7.0386     -0.00000
     12       7.6337     -0.00000
     13       7.8500     -0.00000
     14       9.7189      0.00000
     15      10.1200      0.00000
     16      10.3304      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.0946      1.00000
      2      -7.1790      1.00000
      3      -5.8096      1.00000
      4      -3.9660      1.00000
      5      -1.5901      1.00000
      6       1.1230      1.00000
      7       3.6112     -0.02885
      8       4.4578     -0.00000
      9       5.0629     -0.00000
     10       6.1325     -0.00000
     11       7.0386     -0.00000
     12       7.6337     -0.00000
     13       7.8500     -0.00000
     14       9.7189      0.00000
     15      10.1200      0.00000
     16      10.3304      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9795      1.00000
      2      -5.0629      1.00000
      3      -3.6924      1.00000
      4      -1.8665      1.00000
      5      -0.0522      1.00000
      6       0.3742      1.00000
      7       1.2512      1.00000
      8       2.5137      1.00000
      9       3.3961      0.19127
     10       4.2336     -0.00000
     11       6.1949     -0.00000
     12       6.5296     -0.00000
     13       8.5681     -0.00000
     14       9.0062      0.00000
     15       9.3669      0.00000
     16      10.5892      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.9795      1.00000
      2      -5.0629      1.00000
      3      -3.6924      1.00000
      4      -1.8665      1.00000
      5      -0.0522      1.00000
      6       0.3742      1.00000
      7       1.2512      1.00000
      8       2.5137      1.00000
      9       3.3961      0.19127
     10       4.2336     -0.00000
     11       6.1949     -0.00000
     12       6.5296     -0.00000
     13       8.5681     -0.00000
     14       9.0062      0.00000
     15       9.3669      0.00000
     16      10.5894      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.9795      1.00000
      2      -5.0629      1.00000
      3      -3.6924      1.00000
      4      -1.8665      1.00000
      5      -0.0522      1.00000
      6       0.3742      1.00000
      7       1.2512      1.00000
      8       2.5137      1.00000
      9       3.3961      0.19127
     10       4.2336     -0.00000
     11       6.1949     -0.00000
     12       6.5296     -0.00000
     13       8.5681     -0.00000
     14       9.0062      0.00000
     15       9.3669      0.00000
     16      10.5892      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2685      1.00000
      2      -3.2362      1.00000
      3      -2.3560      1.00000
      4      -2.3435      1.00000
      5      -1.2246      1.00000
      6      -0.8275      1.00000
      7       0.6837      1.00000
      8       1.3826      1.00000
      9       3.3485      0.36669
     10       3.4607      0.03266
     11       5.7045     -0.00000
     12       6.0285     -0.00000
     13       8.3361     -0.00000
     14       8.8326      0.00000
     15      10.3520      0.00000
     16      10.5560      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2685      1.00000
      2      -3.2362      1.00000
      3      -2.3560      1.00000
      4      -2.3435      1.00000
      5      -1.2246      1.00000
      6      -0.8275      1.00000
      7       0.6837      1.00000
      8       1.3826      1.00000
      9       3.3485      0.36669
     10       3.4607      0.03266
     11       5.7045     -0.00000
     12       6.0285     -0.00000
     13       8.3361     -0.00000
     14       8.8326      0.00000
     15      10.3520      0.00000
     16      10.5558      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2685      1.00000
      2      -3.2362      1.00000
      3      -2.3560      1.00000
      4      -2.3435      1.00000
      5      -1.2246      1.00000
      6      -0.8275      1.00000
      7       0.6837      1.00000
      8       1.3826      1.00000
      9       3.3485      0.36670
     10       3.4607      0.03266
     11       5.7045     -0.00000
     12       6.0285     -0.00000
     13       8.3361     -0.00000
     14       8.8326      0.00000
     15      10.3520      0.00000
     16      10.5558      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9010      1.00000
      2      -8.9876      1.00000
      3      -7.6247      1.00000
      4      -5.7905      1.00000
      5      -3.4306      1.00000
      6      -0.6454      1.00000
      7       2.4886      1.00000
      8       5.3436     -0.00000
      9       6.1048     -0.00000
     10       8.5952     -0.00000
     11       8.5986     -0.00000
     12      10.5566      0.00000
     13      10.6086      0.00000
     14      11.1010      0.00000
     15      11.2633      0.00000
     16      12.1040      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9010      1.00000
      2      -8.9876      1.00000
      3      -7.6247      1.00000
      4      -5.7905      1.00000
      5      -3.4306      1.00000
      6      -0.6454      1.00000
      7       2.4886      1.00000
      8       5.3436     -0.00000
      9       6.1048     -0.00000
     10       8.5952     -0.00000
     11       8.5986     -0.00000
     12      10.5566      0.00000
     13      10.6086      0.00000
     14      11.1010      0.00000
     15      11.2633      0.00000
     16      12.1037      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9010      1.00000
      2      -8.9876      1.00000
      3      -7.6247      1.00000
      4      -5.7905      1.00000
      5      -3.4306      1.00000
      6      -0.6454      1.00000
      7       2.4886      1.00000
      8       5.3436     -0.00000
      9       6.1048     -0.00000
     10       8.5952     -0.00000
     11       8.5986     -0.00000
     12      10.5566      0.00000
     13      10.6086      0.00000
     14      11.1010      0.00000
     15      11.2633      0.00000
     16      12.1048      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.6971      1.00000
      2      -7.7823      1.00000
      3      -6.4149      1.00000
      4      -4.5733      1.00000
      5      -2.1977      1.00000
      6       0.5520      1.00000
      7       3.6003     -0.03115
      8       5.8885     -0.00000
      9       6.6991     -0.00000
     10       7.1153     -0.00000
     11       7.1850     -0.00000
     12       8.2794     -0.00000
     13       8.8668      0.00000
     14       9.4352      0.00000
     15       9.7646      0.00000
     16       9.9583      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6971      1.00000
      2      -7.7823      1.00000
      3      -6.4149      1.00000
      4      -4.5733      1.00000
      5      -2.1977      1.00000
      6       0.5520      1.00000
      7       3.6003     -0.03115
      8       5.8885     -0.00000
      9       6.6991     -0.00000
     10       7.1153     -0.00000
     11       7.1850     -0.00000
     12       8.2794     -0.00000
     13       8.8668      0.00000
     14       9.4352      0.00000
     15       9.7665      0.00000
     16       9.9582      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.6971      1.00000
      2      -7.7823      1.00000
      3      -6.4149      1.00000
      4      -4.5733      1.00000
      5      -2.1977      1.00000
      6       0.5520      1.00000
      7       3.6003     -0.03115
      8       5.8885     -0.00000
      9       6.6991     -0.00000
     10       7.1153     -0.00000
     11       7.1850     -0.00000
     12       8.2794     -0.00000
     13       8.8668      0.00000
     14       9.4353      0.00000
     15       9.7659      0.00000
     16       9.9579      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.6971      1.00000
      2      -7.7823      1.00000
      3      -6.4149      1.00000
      4      -4.5733      1.00000
      5      -2.1977      1.00000
      6       0.5520      1.00000
      7       3.6003     -0.03115
      8       5.8885     -0.00000
      9       6.6991     -0.00000
     10       7.1153     -0.00000
     11       7.1850     -0.00000
     12       8.2794     -0.00000
     13       8.8668      0.00000
     14       9.4352      0.00000
     15       9.7658      0.00000
     16       9.9578      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6971      1.00000
      2      -7.7823      1.00000
      3      -6.4149      1.00000
      4      -4.5733      1.00000
      5      -2.1977      1.00000
      6       0.5520      1.00000
      7       3.6003     -0.03115
      8       5.8885     -0.00000
      9       6.6991     -0.00000
     10       7.1153     -0.00000
     11       7.1850     -0.00000
     12       8.2794     -0.00000
     13       8.8668      0.00000
     14       9.4352      0.00000
     15       9.7629      0.00000
     16       9.9584      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.6971      1.00000
      2      -7.7823      1.00000
      3      -6.4149      1.00000
      4      -4.5733      1.00000
      5      -2.1977      1.00000
      6       0.5520      1.00000
      7       3.6003     -0.03115
      8       5.8885     -0.00000
      9       6.6991     -0.00000
     10       7.1153     -0.00000
     11       7.1850     -0.00000
     12       8.2794     -0.00000
     13       8.8668      0.00000
     14       9.4353      0.00000
     15       9.7690      0.00000
     16       9.9568      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9700      1.00000
      3      -4.5986      1.00000
      4      -2.7559      1.00000
      5      -0.4082      1.00000
      6       1.8713      1.00000
      7       2.4993      1.00000
      8       3.2932      0.59880
      9       4.4857     -0.00000
     10       5.4565     -0.00000
     11       6.1519     -0.00000
     12       7.5130     -0.00000
     13       8.0896     -0.00000
     14       8.3735     -0.00000
     15       8.6859     -0.00000
     16       8.9490      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9700      1.00000
      3      -4.5986      1.00000
      4      -2.7559      1.00000
      5      -0.4082      1.00000
      6       1.8713      1.00000
      7       2.4993      1.00000
      8       3.2932      0.59880
      9       4.4857     -0.00000
     10       5.4565     -0.00000
     11       6.1519     -0.00000
     12       7.5130     -0.00000
     13       8.0896     -0.00000
     14       8.3735     -0.00000
     15       8.6859     -0.00000
     16       8.9490      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9700      1.00000
      3      -4.5986      1.00000
      4      -2.7559      1.00000
      5      -0.4082      1.00000
      6       1.8713      1.00000
      7       2.4993      1.00000
      8       3.2932      0.59880
      9       4.4857     -0.00000
     10       5.4565     -0.00000
     11       6.1519     -0.00000
     12       7.5130     -0.00000
     13       8.0896     -0.00000
     14       8.3735     -0.00000
     15       8.6859     -0.00000
     16       8.9490      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9700      1.00000
      3      -4.5986      1.00000
      4      -2.7559      1.00000
      5      -0.4082      1.00000
      6       1.8713      1.00000
      7       2.4993      1.00000
      8       3.2932      0.59880
      9       4.4857     -0.00000
     10       5.4565     -0.00000
     11       6.1519     -0.00000
     12       7.5130     -0.00000
     13       8.0896     -0.00000
     14       8.3735     -0.00000
     15       8.6859     -0.00000
     16       8.9490      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9700      1.00000
      3      -4.5986      1.00000
      4      -2.7559      1.00000
      5      -0.4082      1.00000
      6       1.8713      1.00000
      7       2.4993      1.00000
      8       3.2932      0.59880
      9       4.4857     -0.00000
     10       5.4565     -0.00000
     11       6.1519     -0.00000
     12       7.5130     -0.00000
     13       8.0896     -0.00000
     14       8.3735     -0.00000
     15       8.6859     -0.00000
     16       8.9490      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9700      1.00000
      3      -4.5986      1.00000
      4      -2.7559      1.00000
      5      -0.4082      1.00000
      6       1.8713      1.00000
      7       2.4993      1.00000
      8       3.2932      0.59880
      9       4.4857     -0.00000
     10       5.4565     -0.00000
     11       6.1519     -0.00000
     12       7.5130     -0.00000
     13       8.0896     -0.00000
     14       8.3735     -0.00000
     15       8.6859     -0.00000
     16       8.9490      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4619      1.00000
      2      -3.5495      1.00000
      3      -2.1952      1.00000
      4      -1.4419      1.00000
      5      -0.6957      1.00000
      6      -0.3153      1.00000
      7       0.9349      1.00000
      8       2.2709      1.00000
      9       2.8538      1.00255
     10       4.7155     -0.00000
     11       5.0449     -0.00000
     12       6.9652     -0.00000
     13       7.4655     -0.00000
     14       7.7842     -0.00000
     15       8.4548     -0.00000
     16       9.3638      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4619      1.00000
      2      -3.5495      1.00000
      3      -2.1952      1.00000
      4      -1.4419      1.00000
      5      -0.6957      1.00000
      6      -0.3153      1.00000
      7       0.9349      1.00000
      8       2.2709      1.00000
      9       2.8538      1.00255
     10       4.7155     -0.00000
     11       5.0449     -0.00000
     12       6.9652     -0.00000
     13       7.4655     -0.00000
     14       7.7842     -0.00000
     15       8.4548     -0.00000
     16       9.3638      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4619      1.00000
      2      -3.5495      1.00000
      3      -2.1952      1.00000
      4      -1.4419      1.00000
      5      -0.6957      1.00000
      6      -0.3153      1.00000
      7       0.9349      1.00000
      8       2.2709      1.00000
      9       2.8538      1.00255
     10       4.7155     -0.00000
     11       5.0449     -0.00000
     12       6.9652     -0.00000
     13       7.4655     -0.00000
     14       7.7842     -0.00000
     15       8.4548     -0.00000
     16       9.3638      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4619      1.00000
      2      -3.5495      1.00000
      3      -2.1952      1.00000
      4      -1.4419      1.00000
      5      -0.6957      1.00000
      6      -0.3153      1.00000
      7       0.9349      1.00000
      8       2.2709      1.00000
      9       2.8538      1.00255
     10       4.7155     -0.00000
     11       5.0449     -0.00000
     12       6.9652     -0.00000
     13       7.4655     -0.00000
     14       7.7842     -0.00000
     15       8.4548     -0.00000
     16       9.3638      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4619      1.00000
      2      -3.5495      1.00000
      3      -2.1952      1.00000
      4      -1.4419      1.00000
      5      -0.6957      1.00000
      6      -0.3153      1.00000
      7       0.9349      1.00000
      8       2.2709      1.00000
      9       2.8538      1.00255
     10       4.7155     -0.00000
     11       5.0449     -0.00000
     12       6.9652     -0.00000
     13       7.4655     -0.00000
     14       7.7842     -0.00000
     15       8.4548     -0.00000
     16       9.3638      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4619      1.00000
      2      -3.5495      1.00000
      3      -2.1952      1.00000
      4      -1.4419      1.00000
      5      -0.6957      1.00000
      6      -0.3153      1.00000
      7       0.9349      1.00000
      8       2.2709      1.00000
      9       2.8538      1.00255
     10       4.7155     -0.00000
     11       5.0449     -0.00000
     12       6.9652     -0.00000
     13       7.4655     -0.00000
     14       7.7842     -0.00000
     15       8.4548     -0.00000
     16       9.3638      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.1878      1.00000
      2      -6.2719      1.00000
      3      -4.9011      1.00000
      4      -3.0560      1.00000
      5      -0.6868      1.00000
      6       1.9756      1.00000
      7       4.3116     -0.00000
      8       4.7634     -0.00000
      9       5.3505     -0.00000
     10       5.6480     -0.00000
     11       6.1163     -0.00000
     12       6.6514     -0.00000
     13       7.1650     -0.00000
     14       7.8028     -0.00000
     15       8.3800     -0.00000
     16       8.6798     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.1878      1.00000
      2      -6.2719      1.00000
      3      -4.9011      1.00000
      4      -3.0560      1.00000
      5      -0.6868      1.00000
      6       1.9756      1.00000
      7       4.3116     -0.00000
      8       4.7634     -0.00000
      9       5.3505     -0.00000
     10       5.6480     -0.00000
     11       6.1163     -0.00000
     12       6.6514     -0.00000
     13       7.1650     -0.00000
     14       7.8028     -0.00000
     15       8.3800     -0.00000
     16       8.6768     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.1878      1.00000
      2      -6.2719      1.00000
      3      -4.9011      1.00000
      4      -3.0561      1.00000
      5      -0.6868      1.00000
      6       1.9756      1.00000
      7       4.3116     -0.00000
      8       4.7634     -0.00000
      9       5.3505     -0.00000
     10       5.6480     -0.00000
     11       6.1163     -0.00000
     12       6.6514     -0.00000
     13       7.1650     -0.00000
     14       7.8028     -0.00000
     15       8.3800     -0.00000
     16       8.6841     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0652      1.00000
      2      -4.1515      1.00000
      3      -2.7866      1.00000
      4      -0.9712      1.00000
      5       0.8405      1.00000
      6       1.2436      1.00000
      7       2.1064      1.00000
      8       3.2863      0.62847
      9       3.7790     -0.00257
     10       4.3028     -0.00000
     11       4.7469     -0.00000
     12       5.2058     -0.00000
     13       6.2735     -0.00000
     14       7.2150     -0.00000
     15       7.5562     -0.00000
     16       7.9819     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0652      1.00000
      2      -4.1515      1.00000
      3      -2.7866      1.00000
      4      -0.9712      1.00000
      5       0.8405      1.00000
      6       1.2436      1.00000
      7       2.1064      1.00000
      8       3.2863      0.62847
      9       3.7790     -0.00257
     10       4.3028     -0.00000
     11       4.7469     -0.00000
     12       5.2058     -0.00000
     13       6.2735     -0.00000
     14       7.2150     -0.00000
     15       7.5562     -0.00000
     16       7.9819     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0652      1.00000
      2      -4.1515      1.00000
      3      -2.7866      1.00000
      4      -0.9712      1.00000
      5       0.8405      1.00000
      6       1.2436      1.00000
      7       2.1064      1.00000
      8       3.2863      0.62847
      9       3.7790     -0.00257
     10       4.3028     -0.00000
     11       4.7469     -0.00000
     12       5.2058     -0.00000
     13       6.2735     -0.00000
     14       7.2150     -0.00000
     15       7.5562     -0.00000
     16       7.9819     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0652      1.00000
      2      -4.1515      1.00000
      3      -2.7866      1.00000
      4      -0.9712      1.00000
      5       0.8405      1.00000
      6       1.2436      1.00000
      7       2.1064      1.00000
      8       3.2863      0.62847
      9       3.7790     -0.00257
     10       4.3028     -0.00000
     11       4.7469     -0.00000
     12       5.2058     -0.00000
     13       6.2735     -0.00000
     14       7.2150     -0.00000
     15       7.5562     -0.00000
     16       7.9819     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0652      1.00000
      2      -4.1515      1.00000
      3      -2.7866      1.00000
      4      -0.9712      1.00000
      5       0.8405      1.00000
      6       1.2436      1.00000
      7       2.1064      1.00000
      8       3.2863      0.62847
      9       3.7790     -0.00257
     10       4.3028     -0.00000
     11       4.7469     -0.00000
     12       5.2058     -0.00000
     13       6.2735     -0.00000
     14       7.2150     -0.00000
     15       7.5562     -0.00000
     16       7.9819     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0652      1.00000
      2      -4.1515      1.00000
      3      -2.7866      1.00000
      4      -0.9712      1.00000
      5       0.8405      1.00000
      6       1.2436      1.00000
      7       2.1064      1.00000
      8       3.2863      0.62847
      9       3.7790     -0.00257
     10       4.3028     -0.00000
     11       4.7469     -0.00000
     12       5.2058     -0.00000
     13       6.2735     -0.00000
     14       7.2150     -0.00000
     15       7.5562     -0.00000
     16       7.9819     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3510      1.00000
      2      -2.3147      1.00000
      3      -1.4474      1.00000
      4      -1.4333      1.00000
      5      -0.3392      1.00000
      6       0.0559      1.00000
      7       1.5450      1.00000
      8       2.2259      1.00000
      9       3.4330      0.08809
     10       3.7070     -0.00933
     11       4.4045     -0.00000
     12       5.1354     -0.00000
     13       6.1204     -0.00000
     14       6.6752     -0.00000
     15       6.9300     -0.00000
     16       7.6787     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3510      1.00000
      2      -2.3147      1.00000
      3      -1.4474      1.00000
      4      -1.4333      1.00000
      5      -0.3392      1.00000
      6       0.0559      1.00000
      7       1.5450      1.00000
      8       2.2259      1.00000
      9       3.4330      0.08809
     10       3.7070     -0.00933
     11       4.4045     -0.00000
     12       5.1354     -0.00000
     13       6.1204     -0.00000
     14       6.6752     -0.00000
     15       6.9300     -0.00000
     16       7.6787     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3510      1.00000
      2      -2.3147      1.00000
      3      -1.4474      1.00000
      4      -1.4333      1.00000
      5      -0.3392      1.00000
      6       0.0559      1.00000
      7       1.5450      1.00000
      8       2.2259      1.00000
      9       3.4330      0.08809
     10       3.7070     -0.00933
     11       4.4045     -0.00000
     12       5.1354     -0.00000
     13       6.1204     -0.00000
     14       6.6752     -0.00000
     15       6.9300     -0.00000
     16       7.6787     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6295      1.00000
      2      -1.7326      1.00000
      3      -0.4205      1.00000
      4       0.3502      1.00000
      5       0.3988      1.00000
      6       0.9800      1.00000
      7       1.1936      1.00000
      8       1.4571      1.00000
      9       2.5970      1.00000
     10       2.6019      1.00000
     11       4.3976     -0.00000
     12       4.4664     -0.00000
     13       5.0760     -0.00000
     14       6.4632     -0.00000
     15       6.9324     -0.00000
     16       6.9525     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6295      1.00000
      2      -1.7326      1.00000
      3      -0.4205      1.00000
      4       0.3502      1.00000
      5       0.3988      1.00000
      6       0.9800      1.00000
      7       1.1936      1.00000
      8       1.4571      1.00000
      9       2.5970      1.00000
     10       2.6019      1.00000
     11       4.3976     -0.00000
     12       4.4664     -0.00000
     13       5.0760     -0.00000
     14       6.4632     -0.00000
     15       6.9324     -0.00000
     16       6.9525     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6295      1.00000
      2      -1.7326      1.00000
      3      -0.4205      1.00000
      4       0.3502      1.00000
      5       0.3988      1.00000
      6       0.9800      1.00000
      7       1.1936      1.00000
      8       1.4571      1.00000
      9       2.5970      1.00000
     10       2.6019      1.00000
     11       4.3976     -0.00000
     12       4.4664     -0.00000
     13       5.0760     -0.00000
     14       6.4632     -0.00000
     15       6.9324     -0.00000
     16       6.9525     -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
  8.061  13.760   0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.760  23.483   0.000  -0.003   0.000  -0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.061  13.760   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.760  23.483   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
117.865 -62.938   0.000  -0.157  -0.000  -0.000  -0.009   0.000
-62.938  33.608  -0.000   0.075   0.000   0.000   0.006  -0.000
  0.000  -0.000   2.095   0.000  -0.000  -0.325  -0.000   0.000
 -0.157   0.075   0.000   1.578   0.000   0.000  -0.243  -0.000
 -0.000   0.000  -0.000   0.000   2.095   0.000  -0.000  -0.325
 -0.000   0.000  -0.325   0.000   0.000   0.050  -0.000  -0.000
 -0.009   0.006  -0.000  -0.243  -0.000  -0.000   0.037   0.000
  0.000  -0.000   0.000  -0.000  -0.325  -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      0.0018: real time      0.0018
    FORHF :  cpu time    197.7847: real time    199.1887
    FORNL :  cpu time      0.4503: real time      0.4553
    FORCOR:  cpu time      1.9514: real time      1.9621
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.276E-06 0.160E-05 0.179E+03   0.362E-13 0.224E-13 -.178E+03   -.376E-06 -.214E-05 -.102E+01
   0.224E-06 0.246E-05 0.898E+02   0.244E-14 0.482E-14 -.899E+02   -.484E-06 -.236E-05 0.138E+00
   0.432E-05 0.188E-05 -.793E-02   -.132E-12 -.780E-13 0.690E-02   -.424E-05 -.199E-05 -.340E-02
   -.122E-05 -.285E-05 -.898E+02   0.128E-12 0.776E-13 0.899E+02   0.871E-06 0.282E-05 -.144E+00
   -.408E-05 -.269E-05 -.179E+03   -.450E-13 -.236E-13 0.178E+03   0.487E-05 0.270E-05 0.101E+01
 -----------------------------------------------------------------------------------------------
   -.710E-06 0.380E-06 -.850E-03   -.971E-14 0.313E-14 -.568E-13   0.639E-06 -.967E-06 -.174E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000001      0.001395
      0.00000      0.00000      2.37685        -0.000001     -0.000000     -0.001572
      1.42873      0.82488      4.73286        -0.000000     -0.000000     -0.000579
      2.85746      1.64976      7.08899         0.000001      0.000001     -0.000916
      0.00000      0.00000      9.46618         0.000001      0.000000      0.001672
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.019309


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.90156246 eV

  energy  without entropy=      -13.88968297  energy(sigma->0) =      -13.89760263
 
 d Force = 0.1159628E-03[-0.127E-05, 0.233E-03]  d Energy = 0.1608387E-03-0.449E-04
 d Force = 0.3438574E+01[ 0.343E+01, 0.344E+01]  d Ewald  = 0.3438574E+01-0.147E-06


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


    POTLOK:  cpu time      1.9565: real time      1.9674


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.311E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  45.5511
 eigenvalue spectrum of G is 45.5511


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   4150.0968: real time   4184.7533
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    62408. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2235. kBytes
   fftplans  :       4460. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       5983. kBytes
   wavefun   :      13416. kBytes
   fock_wrk  :       3097. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    70857.031
                            User time (sec):    67250.421
                          System time (sec):     3606.611
                         Elapsed time (sec):    71448.443
  
                   Maximum memory used (kb):      278812.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       641699
                          Major page faults:          134
                 Voluntary context switches:         4596
