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


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


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

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

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

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


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


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

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


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

                                     Primitive cell                                     

  volume of cell :     120.2050

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888

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

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

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

 
 
 KPOINTS: Automatic Mesh                          

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

  Length of vectors
     0.040410037  0.040410037  0.058825888

  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=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  44800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 116228
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  112
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  224
   support grid    NGXF=    80 NGYF=   80 NGZF=  448
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.95 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.91 a.u.

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

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

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

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

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

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

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

   TIME   =   0.20     timestep for ELM

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


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

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

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

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



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


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


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


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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.010
   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) 
   0.00000000  0.00000000  0.00000000
   0.33333333  0.33333333  0.13724704
   0.66666667  0.66666667  0.27449408
   0.00000000  0.00000000  0.41174112
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.42872988  0.82487758  2.33310613
   2.85745977  1.64975517  4.66621226
   0.00000000  0.00000000  6.99931839
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2203
 k-point   2 :   0.1000 0.0000 0.0000  plane waves:    2202
 k-point   3 :   0.1000 0.1000 0.0000  plane waves:    2202
 k-point   4 :   0.0000 0.1000 0.0000  plane waves:    2202
 k-point   5 :   0.2000 0.0000 0.0000  plane waves:    2196
 k-point   6 :   0.2000 0.2000 0.0000  plane waves:    2196
 k-point   7 :   0.0000 0.2000 0.0000  plane waves:    2196
 k-point   8 :   0.3000-0.0000 0.0000  plane waves:    2196
 k-point   9 :   0.3000 0.3000 0.0000  plane waves:    2196
 k-point  10 :   0.0000 0.3000 0.0000  plane waves:    2196
 k-point  11 :   0.4000-0.0000 0.0000  plane waves:    2178
 k-point  12 :   0.4000 0.4000 0.0000  plane waves:    2178
 k-point  13 :   0.0000 0.4000 0.0000  plane waves:    2178
 k-point  14 :   0.5000-0.0000 0.0000  plane waves:    2188
 k-point  15 :   0.5000 0.5000 0.0000  plane waves:    2188
 k-point  16 :   0.0000 0.5000 0.0000  plane waves:    2188
 k-point  17 :   0.2000 0.1000 0.0000  plane waves:    2203
 k-point  18 :   0.1000 0.2000 0.0000  plane waves:    2203
 k-point  19 :  -0.1000 0.1000 0.0000  plane waves:    2203
 k-point  20 :   0.3000 0.1000 0.0000  plane waves:    2194
 k-point  21 :   0.2000 0.3000 0.0000  plane waves:    2194
 k-point  22 :  -0.1000 0.2000 0.0000  plane waves:    2194
 k-point  23 :   0.2000-0.1000 0.0000  plane waves:    2194
 k-point  24 :  -0.1000-0.3000 0.0000  plane waves:    2194
 k-point  25 :  -0.3000-0.2000 0.0000  plane waves:    2194
 k-point  26 :   0.4000 0.1000 0.0000  plane waves:    2184
 k-point  27 :   0.3000 0.4000 0.0000  plane waves:    2184
 k-point  28 :  -0.1000 0.3000 0.0000  plane waves:    2184
 k-point  29 :   0.3000-0.1000 0.0000  plane waves:    2184
 k-point  30 :  -0.1000-0.4000 0.0000  plane waves:    2184
 k-point  31 :  -0.4000-0.3000 0.0000  plane waves:    2184
 k-point  32 :   0.5000 0.1000 0.0000  plane waves:    2178
 k-point  33 :   0.4000 0.5000 0.0000  plane waves:    2178
 k-point  34 :  -0.1000 0.4000 0.0000  plane waves:    2178
 k-point  35 :   0.4000-0.1000 0.0000  plane waves:    2178
 k-point  36 :  -0.1000 0.5000 0.0000  plane waves:    2178
 k-point  37 :   0.5000-0.4000 0.0000  plane waves:    2178
 k-point  38 :   0.4000 0.2000 0.0000  plane waves:    2197
 k-point  39 :   0.2000 0.4000 0.0000  plane waves:    2197
 k-point  40 :  -0.2000 0.2000 0.0000  plane waves:    2197
 k-point  41 :   0.5000 0.2000 0.0000  plane waves:    2179
 k-point  42 :   0.3000 0.5000 0.0000  plane waves:    2179
 k-point  43 :  -0.2000 0.3000 0.0000  plane waves:    2179
 k-point  44 :   0.3000-0.2000 0.0000  plane waves:    2179
 k-point  45 :  -0.2000 0.5000 0.0000  plane waves:    2179
 k-point  46 :   0.5000-0.3000 0.0000  plane waves:    2179
 k-point  47 :  -0.4000 0.2000 0.0000  plane waves:    2164
 k-point  48 :   0.4000-0.4000 0.0000  plane waves:    2164
 k-point  49 :  -0.2000 0.4000 0.0000  plane waves:    2164
 k-point  50 :  -0.4000 0.3000 0.0000  plane waves:    2147
 k-point  51 :   0.3000-0.4000 0.0000  plane waves:    2147
 k-point  52 :  -0.3000 0.3000 0.0000  plane waves:    2147

 maximum and minimum number of plane-waves per node :       564      517

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


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


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

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

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

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

 total amount of memory used by VASP MPI-rank0    47655. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1940. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        216. kBytes
   wavefun   :       8685. kBytes
 
     INWAV:  cpu time      0.2905: real time      0.2929
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 55
  (NGX  = 40   NGY  = 40   NGZ  =224)
  gives a total of   4455 points

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


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


 Maximum index for augmentation-charges         7130 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0023: real time      0.0023


--------------------------------------- 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      1.1898: real time      1.1987
    SETDIJ:  cpu time      1.2355: real time      1.2416
    TRIAL :  cpu time    169.2876: real time    170.7913
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1555: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    171.8724: real time    173.4446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1017068E+02  (-0.1240689E+00)
 number of electron      12.0000000 magnetization       0.0000019
 augmentation part       -0.1693272 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.57991460
  -exchange      EXHF   =        26.44111871
  -V(xc)+E(xc)   XCENC  =       -66.97592697
  PAW double counting   =       338.53879435     -257.78951427
  entropy T*S    EENTRO =         0.00071035
  eigenvalues    EBANDS =       -34.31653304
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.17067980 eV

  energy without entropy =      -10.17139014  energy(sigma->0) =      -10.17091658
  exchange ACFDT corr.  =        -0.00240430  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6504: real time      0.6561
    SETDIJ:  cpu time      1.2350: real time      1.2408
    TRIAL :  cpu time    159.4446: real time    160.8447
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1551: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    161.4879: real time    162.9010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1152628E+00  (-0.1568827E+00)
 number of electron      12.0000000 magnetization       0.0000008
 augmentation part       -0.1469320 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.24968654
  -exchange      EXHF   =        26.44295657
  -V(xc)+E(xc)   XCENC  =       -66.95624587
  PAW double counting   =       496.80079823     -416.03617338
  entropy T*S    EENTRO =         0.00154657
  eigenvalues    EBANDS =       -34.79954468
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.28594257 eV

  energy without entropy =      -10.28748914  energy(sigma->0) =      -10.28645809
  exchange ACFDT corr.  =        -0.00221021  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6476
    SETDIJ:  cpu time      1.2319: real time      1.2384
    TRIAL :  cpu time    158.9077: real time    160.2835
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1548: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    160.9395: real time    162.3290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1408139E+00  (-0.1412067E+00)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.1237435 magnetization       0.0000055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.93549220
  -exchange      EXHF   =        26.44892926
  -V(xc)+E(xc)   XCENC  =       -66.92943285
  PAW double counting   =       973.24950400     -892.46563711
  entropy T*S    EENTRO =         0.00230137
  eigenvalues    EBANDS =       -35.30741694
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.42675652 eV

  energy without entropy =      -10.42905788  energy(sigma->0) =      -10.42752364
  exchange ACFDT corr.  =        -0.00156853  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6470
    SETDIJ:  cpu time      1.2315: real time      1.2375
    TRIAL :  cpu time    159.2116: real time    160.6040
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1544: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    161.2420: real time    162.6473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1262490E+00  (-0.1172863E+00)
 number of electron      12.0000000 magnetization      -0.0000034
 augmentation part       -0.1025756 magnetization       0.0000055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.86731091
  -exchange      EXHF   =        26.45996992
  -V(xc)+E(xc)   XCENC  =       -66.90456379
  PAW double counting   =      2096.03890531    -2015.23983931
  entropy T*S    EENTRO =         0.00287681
  eigenvalues    EBANDS =       -35.55371090
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.55300556 eV

  energy without entropy =      -10.55588237  energy(sigma->0) =      -10.55396450
  exchange ACFDT corr.  =        -0.00146752  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6475
    SETDIJ:  cpu time      1.2310: real time      1.2368
    TRIAL :  cpu time    159.2734: real time    160.6580
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    161.3041: real time    162.7017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1061231E+00  (-0.9737857E-01)
 number of electron      12.0000000 magnetization      -0.0000059
 augmentation part       -0.0841842 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.04349578
  -exchange      EXHF   =        26.47329716
  -V(xc)+E(xc)   XCENC  =       -66.88722000
  PAW double counting   =      4257.17854303    -4176.37194196
  entropy T*S    EENTRO =         0.00325695
  eigenvalues    EBANDS =       -35.52243069
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65912868 eV

  energy without entropy =      -10.66238563  energy(sigma->0) =      -10.66021433
  exchange ACFDT corr.  =        -0.00100957  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6479
    SETDIJ:  cpu time      1.2310: real time      1.2368
    TRIAL :  cpu time    159.2894: real time    160.6685
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1539: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    161.3191: real time    162.7116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8862369E-01  (-0.7932937E-01)
 number of electron      12.0000000 magnetization      -0.0000081
 augmentation part       -0.0682243 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.30072031
  -exchange      EXHF   =        26.48429836
  -V(xc)+E(xc)   XCENC  =       -66.87913668
  PAW double counting   =      7791.32443298    -7710.51813210
  entropy T*S    EENTRO =         0.00346917
  eigenvalues    EBANDS =       -35.37299433
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74775238 eV

  energy without entropy =      -10.75122154  energy(sigma->0) =      -10.74890877
  exchange ACFDT corr.  =        -0.00069181  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6480
    SETDIJ:  cpu time      1.2322: real time      1.2382
    TRIAL :  cpu time    159.1522: real time    160.5214
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1540: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time    161.1834: real time    162.5657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7167971E-01  (-0.6124482E-01)
 number of electron      12.0000000 magnetization      -0.0000094
 augmentation part       -0.0540682 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.48451465
  -exchange      EXHF   =        26.49000301
  -V(xc)+E(xc)   XCENC  =       -66.87860195
  PAW double counting   =     12933.58862252   -12852.78818967
  entropy T*S    EENTRO =         0.00356431
  eigenvalues    EBANDS =       -35.26146326
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81943209 eV

  energy without entropy =      -10.82299639  energy(sigma->0) =      -10.82062019
  exchange ACFDT corr.  =        -0.00048673  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6479
    SETDIJ:  cpu time      1.2339: real time      1.2399
    TRIAL :  cpu time    159.1252: real time    160.4993
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1545: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    161.1588: real time    162.5459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5456967E-01  (-0.4432840E-01)
 number of electron      12.0000000 magnetization      -0.0000101
 augmentation part       -0.0413270 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.54770078
  -exchange      EXHF   =        26.49074069
  -V(xc)+E(xc)   XCENC  =       -66.88197020
  PAW double counting   =     19832.42145681   -19751.62901902
  entropy T*S    EENTRO =         0.00360777
  eigenvalues    EBANDS =       -35.24231632
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87400176 eV

  energy without entropy =      -10.87760953  energy(sigma->0) =      -10.87520435
  exchange ACFDT corr.  =        -0.00037714  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6497
    SETDIJ:  cpu time      1.2331: real time      1.2388
    TRIAL :  cpu time    155.6046: real time    156.9636
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1542: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    157.6385: real time    159.0106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3890131E-01  (-0.2993578E-01)
 number of electron      12.0000000 magnetization      -0.0000102
 augmentation part       -0.0301018 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.54143576
  -exchange      EXHF   =        26.48922055
  -V(xc)+E(xc)   XCENC  =       -66.88560084
  PAW double counting   =     28499.21466710   -28418.42968899
  entropy T*S    EENTRO =         0.00364362
  eigenvalues    EBANDS =       -35.27491566
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91290307 eV

  energy without entropy =      -10.91654669  energy(sigma->0) =      -10.91411761
  exchange ACFDT corr.  =        -0.00028671  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2330: real time      1.2388
    TRIAL :  cpu time    155.3990: real time    156.7427
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1536: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time    157.4308: real time    158.7877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2583830E-01  (-0.1851300E-01)
 number of electron      12.0000000 magnetization      -0.0000100
 augmentation part       -0.0208082 magnetization      -0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.54212148
  -exchange      EXHF   =        26.48816865
  -V(xc)+E(xc)   XCENC  =       -66.88749252
  PAW double counting   =     38569.89091708   -38489.11156391
  entropy T*S    EENTRO =         0.00368420
  eigenvalues    EBANDS =       -35.29153557
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93874138 eV

  energy without entropy =      -10.94242557  energy(sigma->0) =      -10.93996944
  exchange ACFDT corr.  =        -0.00020037  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6416: real time      0.6474
    SETDIJ:  cpu time      1.2335: real time      1.2393
    TRIAL :  cpu time    154.0383: real time    155.3827
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1543: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    156.0706: real time    157.4283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1565726E-01  (-0.1032968E-01)
 number of electron      12.0000000 magnetization      -0.0000097
 augmentation part       -0.0136876 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.57615965
  -exchange      EXHF   =        26.48841477
  -V(xc)+E(xc)   XCENC  =       -66.88776021
  PAW double counting   =     49126.97045532   -49046.19489729
  entropy T*S    EENTRO =         0.00372800
  eigenvalues    EBANDS =       -35.26937853
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95439863 eV

  energy without entropy =      -10.95812664  energy(sigma->0) =      -10.95564130
  exchange ACFDT corr.  =        -0.00011490  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6481
    SETDIJ:  cpu time      1.2329: real time      1.2388
    TRIAL :  cpu time    154.2494: real time    155.5800
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1546: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    156.2823: real time    157.6257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8525390E-02  (-0.5180632E-02)
 number of electron      12.0000000 magnetization      -0.0000095
 augmentation part       -0.0086312 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.61804273
  -exchange      EXHF   =        26.48921680
  -V(xc)+E(xc)   XCENC  =       -66.88757526
  PAW double counting   =     59014.49659139   -58933.72390004
  entropy T*S    EENTRO =         0.00376904
  eigenvalues    EBANDS =       -35.23418495
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96292403 eV

  energy without entropy =      -10.96669307  energy(sigma->0) =      -10.96418037
  exchange ACFDT corr.  =        -0.00003396  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6477
    SETDIJ:  cpu time      1.2314: real time      1.2372
    TRIAL :  cpu time    154.1144: real time    155.4486
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1571: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time    156.1476: real time    157.4949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4159053E-02  (-0.2333029E-02)
 number of electron      12.0000000 magnetization      -0.0000091
 augmentation part       -0.0052860 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.64307095
  -exchange      EXHF   =        26.48981570
  -V(xc)+E(xc)   XCENC  =       -66.88777009
  PAW double counting   =     67321.50087339   -67240.73051478
  entropy T*S    EENTRO =         0.00380537
  eigenvalues    EBANDS =       -35.21142814
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96708308 eV

  energy without entropy =      -10.97088845  energy(sigma->0) =      -10.96835154
  exchange ACFDT corr.  =         0.00003810  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6482
    SETDIJ:  cpu time      1.2349: real time      1.2406
    TRIAL :  cpu time    153.8614: real time    155.1804
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1544: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    155.8961: real time    157.2279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1808184E-02  (-0.9383273E-03)
 number of electron      12.0000000 magnetization      -0.0000087
 augmentation part       -0.0032249 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.65101937
  -exchange      EXHF   =        26.49008799
  -V(xc)+E(xc)   XCENC  =       -66.88840145
  PAW double counting   =     73616.02926159   -73535.26103902
  entropy T*S    EENTRO =         0.00383954
  eigenvalues    EBANDS =       -35.20282913
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96889126 eV

  energy without entropy =      -10.97273080  energy(sigma->0) =      -10.97017111
  exchange ACFDT corr.  =         0.00010053  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2372: real time      1.2428
    TRIAL :  cpu time    153.7313: real time    155.0446
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1543: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    155.7687: real time    157.0949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6994977E-03  (-0.3554517E-03)
 number of electron      12.0000000 magnetization      -0.0000081
 augmentation part       -0.0020633 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.65382151
  -exchange      EXHF   =        26.49027059
  -V(xc)+E(xc)   XCENC  =       -66.88909658
  PAW double counting   =     77901.52613804   -77820.75966122
  entropy T*S    EENTRO =         0.00387406
  eigenvalues    EBANDS =       -35.19850238
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96959076 eV

  energy without entropy =      -10.97346482  energy(sigma->0) =      -10.97088211
  exchange ACFDT corr.  =         0.00015536  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6482
    SETDIJ:  cpu time      1.2372: real time      1.2430
    TRIAL :  cpu time    154.6307: real time    155.9681
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1543: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    156.6677: real time    158.0182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2614920E-03  (-0.1539565E-03)
 number of electron      12.0000000 magnetization      -0.0000075
 augmentation part       -0.0014872 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.65827510
  -exchange      EXHF   =        26.49054018
  -V(xc)+E(xc)   XCENC  =       -66.88956672
  PAW double counting   =     80478.81626025   -80398.05083714
  entropy T*S    EENTRO =         0.00390907
  eigenvalues    EBANDS =       -35.19309053
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96985225 eV

  energy without entropy =      -10.97376133  energy(sigma->0) =      -10.97115528
  exchange ACFDT corr.  =         0.00020464  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2338: real time      1.2398
    TRIAL :  cpu time    154.2615: real time    155.5785
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1553: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    156.2959: real time    157.6263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1192731E-03  (-0.8967165E-04)
 number of electron      12.0000000 magnetization      -0.0000068
 augmentation part       -0.0012647 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.66399042
  -exchange      EXHF   =        26.49088803
  -V(xc)+E(xc)   XCENC  =       -66.88979754
  PAW double counting   =     81815.25794820   -81734.49311539
  entropy T*S    EENTRO =         0.00394327
  eigenvalues    EBANDS =       -35.18705622
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96997152 eV

  energy without entropy =      -10.97391480  energy(sigma->0) =      -10.97128595
  exchange ACFDT corr.  =         0.00024918  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2333: real time      1.2391
    TRIAL :  cpu time    154.2064: real time    155.5079
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.2398: real time    157.5544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7572272E-04  (-0.6346360E-04)
 number of electron      12.0000000 magnetization      -0.0000062
 augmentation part       -0.0012363 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.66873156
  -exchange      EXHF   =        26.49124614
  -V(xc)+E(xc)   XCENC  =       -66.88988964
  PAW double counting   =     82364.35748025   -82283.59292903
  entropy T*S    EENTRO =         0.00397555
  eigenvalues    EBANDS =       -35.18240943
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97004725 eV

  energy without entropy =      -10.97402280  energy(sigma->0) =      -10.97137243
  exchange ACFDT corr.  =         0.00028900  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6490
    SETDIJ:  cpu time      1.2213: real time      1.2270
    TRIAL :  cpu time    153.7671: real time    155.0826
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1543: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    155.7886: real time    157.1171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5655279E-04  (-0.4628076E-04)
 number of electron      12.0000000 magnetization      -0.0000057
 augmentation part       -0.0013001 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.67180639
  -exchange      EXHF   =        26.49157196
  -V(xc)+E(xc)   XCENC  =       -66.88992731
  PAW double counting   =     82473.81467715   -82393.05026248
  entropy T*S    EENTRO =         0.00400555
  eigenvalues    EBANDS =       -35.17957504
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97010380 eV

  energy without entropy =      -10.97410935  energy(sigma->0) =      -10.97143898
  exchange ACFDT corr.  =         0.00032420  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6481
    SETDIJ:  cpu time      1.2378: real time      1.2435
    TRIAL :  cpu time    153.9802: real time    155.3020
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1541: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time    156.0174: real time    157.3523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4216691E-04  (-0.3260623E-04)
 number of electron      12.0000000 magnetization      -0.0000051
 augmentation part       -0.0013964 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.67393783
  -exchange      EXHF   =        26.49185302
  -V(xc)+E(xc)   XCENC  =       -66.88994936
  PAW double counting   =     82372.85184052   -82292.08744446
  entropy T*S    EENTRO =         0.00403322
  eigenvalues    EBANDS =       -35.17775617
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97014597 eV

  energy without entropy =      -10.97417919  energy(sigma->0) =      -10.97149038
  exchange ACFDT corr.  =         0.00035520  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2372: real time      1.2430
    TRIAL :  cpu time    153.9906: real time    155.3054
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1545: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    156.0276: real time    157.3554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3001967E-04  (-0.2207106E-04)
 number of electron      12.0000000 magnetization      -0.0000046
 augmentation part       -0.0014936 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.67575984
  -exchange      EXHF   =        26.49209091
  -V(xc)+E(xc)   XCENC  =       -66.88996502
  PAW double counting   =     82194.03146650   -82113.26707844
  entropy T*S    EENTRO =         0.00405851
  eigenvalues    EBANDS =       -35.17620608
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97017599 eV

  energy without entropy =      -10.97423449  energy(sigma->0) =      -10.97152882
  exchange ACFDT corr.  =         0.00038247  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2360: real time      1.2423
    TRIAL :  cpu time    153.6751: real time    154.9978
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1536: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time    155.7101: real time    157.0460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2049249E-04  (-0.1451147E-04)
 number of electron      12.0000000 magnetization      -0.0000042
 augmentation part       -0.0015763 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.67744281
  -exchange      EXHF   =        26.49229095
  -V(xc)+E(xc)   XCENC  =       -66.88997405
  PAW double counting   =     82007.74215465   -81926.97777255
  entropy T*S    EENTRO =         0.00408134
  eigenvalues    EBANDS =       -35.17475393
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97019648 eV

  energy without entropy =      -10.97427782  energy(sigma->0) =      -10.97155692
  exchange ACFDT corr.  =         0.00040640  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6482
    SETDIJ:  cpu time      1.2387: real time      1.2445
    TRIAL :  cpu time    154.0333: real time    155.3753
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1541: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    156.0715: real time    157.4267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1361631E-04  (-0.9503275E-05)
 number of electron      12.0000000 magnetization      -0.0000038
 augmentation part       -0.0016401 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.67895039
  -exchange      EXHF   =        26.49245903
  -V(xc)+E(xc)   XCENC  =       -66.88997631
  PAW double counting   =     81848.44568467   -81767.68130267
  entropy T*S    EENTRO =         0.00410172
  eigenvalues    EBANDS =       -35.17344851
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97021010 eV

  energy without entropy =      -10.97431182  energy(sigma->0) =      -10.97157734
  exchange ACFDT corr.  =         0.00042731  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6482
    SETDIJ:  cpu time      1.2356: real time      1.2411
    TRIAL :  cpu time    153.9287: real time    155.2509
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time    153.5440: real time    154.8986
    CHARGE:  cpu time      0.1540: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time    309.5073: real time    312.1971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9028154E-05  (-0.6349250E-05)
 number of electron      12.0000000 magnetization      -0.0000034
 augmentation part       -0.0016858 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.68023734
  -exchange      EXHF   =        26.49272064
  -V(xc)+E(xc)   XCENC  =       -66.88997391
  PAW double counting   =     81727.61360024   -81646.84919586
  entropy T*S    EENTRO =         0.00411977
  eigenvalues    EBANDS =       -35.17235753
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97021912 eV

  energy without entropy =      -10.97433889  energy(sigma->0) =      -10.97159238
  exchange ACFDT corr.  =         0.00044549  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.9735


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4848       2 -70.4025       3 -70.4026       4 -70.4848
 
 
 
 E-fermi :   2.7761     XC(G=0):  -4.7763     alpha+bet : -8.1680

 Fermi energy:         2.7760562294

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3822      1.00000
      2     -10.0992      1.00000
      3      -8.0353      1.00000
      4      -5.2439      1.00000
      5      -1.9409      1.00000
      6       2.0206      1.00000
      7       4.5434     -0.00000
      8       6.5313     -0.00000
      9       6.7388     -0.00000
     10      10.8475      0.00000
     11      10.8713      0.00000
     12      15.5394      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0820      1.00000
      2      -9.7981      1.00000
      3      -7.7321      1.00000
      4      -4.9347      1.00000
      5      -1.6373      1.00000
      6       2.3209      1.00269
      7       4.7994     -0.00000
      8       6.7807     -0.00000
      9       6.9815     -0.00000
     10      10.9815      0.00000
     11      11.0853      0.00000
     12      11.9570      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0820      1.00000
      2      -9.7981      1.00000
      3      -7.7321      1.00000
      4      -4.9347      1.00000
      5      -1.6373      1.00000
      6       2.3209      1.00269
      7       4.7994     -0.00000
      8       6.7807     -0.00000
      9       6.9815     -0.00000
     10      10.9815      0.00000
     11      11.0853      0.00000
     12      11.9570      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0820      1.00000
      2      -9.7981      1.00000
      3      -7.7321      1.00000
      4      -4.9347      1.00000
      5      -1.6373      1.00000
      6       2.3209      1.00269
      7       4.7994     -0.00000
      8       6.7807     -0.00000
      9       6.9815     -0.00000
     10      10.9815      0.00000
     11      11.0853      0.00000
     12      11.9570      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1809      1.00000
      2      -8.8944      1.00000
      3      -6.8224      1.00000
      4      -4.0109      1.00000
      5      -0.7332      1.00000
      6       3.1671     -0.00989
      7       5.5309     -0.00000
      8       7.2180     -0.00000
      9       7.5974     -0.00000
     10       8.1171     -0.00000
     11       8.6875      0.00000
     12      10.4336      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1809      1.00000
      2      -8.8944      1.00000
      3      -6.8224      1.00000
      4      -4.0109      1.00000
      5      -0.7332      1.00000
      6       3.1671     -0.00989
      7       5.5309     -0.00000
      8       7.2180     -0.00000
      9       7.5974     -0.00000
     10       8.1171     -0.00000
     11       8.6875      0.00000
     12      10.4336      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1809      1.00000
      2      -8.8944      1.00000
      3      -6.8224      1.00000
      4      -4.0109      1.00000
      5      -0.7332      1.00000
      6       3.1671     -0.00989
      7       5.5309     -0.00000
      8       7.2180     -0.00000
      9       7.5974     -0.00000
     10       8.1171     -0.00000
     11       8.6875      0.00000
     12      10.4336      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6766      1.00000
      2      -7.3853      1.00000
      3      -5.3050      1.00000
      4      -2.4865      1.00000
      5       0.7226      1.00000
      6       3.2491     -0.00215
      7       4.4707     -0.00000
      8       4.9930     -0.00000
      9       6.4810     -0.00000
     10       6.9682     -0.00000
     11       8.8283      0.00000
     12      10.6746      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6766      1.00000
      2      -7.3853      1.00000
      3      -5.3050      1.00000
      4      -2.4865      1.00000
      5       0.7226      1.00000
      6       3.2491     -0.00215
      7       4.4707     -0.00000
      8       4.9930     -0.00000
      9       6.4810     -0.00000
     10       6.9682     -0.00000
     11       8.8283      0.00000
     12      10.6787      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6766      1.00000
      2      -7.3853      1.00000
      3      -5.3050      1.00000
      4      -2.4865      1.00000
      5       0.7226      1.00000
      6       3.2491     -0.00215
      7       4.4707     -0.00000
      8       4.9930     -0.00000
      9       6.4810     -0.00000
     10       6.9682     -0.00000
     11       8.8283      0.00000
     12      10.6621      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5632      1.00000
      2      -5.2661      1.00000
      3      -3.1920      1.00000
      4      -0.7708      1.00000
      5      -0.2430      1.00000
      6       0.9951      1.00000
      7       2.8514      0.20897
      8       3.0937     -0.02414
      9       5.5521     -0.00000
     10       6.5413     -0.00000
     11       8.2997     -0.00000
     12       9.9712      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5632      1.00000
      2      -5.2661      1.00000
      3      -3.1920      1.00000
      4      -0.7708      1.00000
      5      -0.2430      1.00000
      6       0.9951      1.00000
      7       2.8514      0.20897
      8       3.0937     -0.02414
      9       5.5521     -0.00000
     10       6.5413     -0.00000
     11       8.2997     -0.00000
     12       9.9719      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5632      1.00000
      2      -5.2661      1.00000
      3      -3.1920      1.00000
      4      -0.7708      1.00000
      5      -0.2430      1.00000
      6       0.9951      1.00000
      7       2.8514      0.20898
      8       3.0937     -0.02414
      9       5.5521     -0.00000
     10       6.5413     -0.00000
     11       8.2997     -0.00000
     12       9.9509      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -3.8161      1.00000
      3      -2.5966      1.00000
      4      -2.5440      1.00000
      5      -0.8078      1.00000
      6       0.0568      1.00000
      7       2.3791      1.00834
      8       2.6570      0.91717
      9       5.2589     -0.00000
     10       5.6676     -0.00000
     11       8.4705      0.00000
     12       9.7182      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -3.8161      1.00000
      3      -2.5966      1.00000
      4      -2.5440      1.00000
      5      -0.8078      1.00000
      6       0.0568      1.00000
      7       2.3791      1.00834
      8       2.6571      0.91717
      9       5.2589     -0.00000
     10       5.6676     -0.00000
     11       8.4705      0.00000
     12       9.6714      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -3.8161      1.00000
      3      -2.5966      1.00000
      4      -2.5440      1.00000
      5      -0.8078      1.00000
      6       0.0568      1.00000
      7       2.3791      1.00834
      8       2.6571      0.91717
      9       5.2589     -0.00000
     10       5.6676     -0.00000
     11       8.4705      0.00000
     12       9.5907      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4813      1.00000
      2      -9.1958      1.00000
      3      -7.1257      1.00000
      4      -4.3182      1.00000
      5      -1.0334      1.00000
      6       2.8957      0.09182
      7       5.3000     -0.00000
      8       7.2588     -0.00000
      9       7.4330     -0.00000
     10       9.9188      0.00000
     11       9.9199      0.00000
     12      10.8157      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4813      1.00000
      2      -9.1958      1.00000
      3      -7.1257      1.00000
      4      -4.3182      1.00000
      5      -1.0334      1.00000
      6       2.8957      0.09182
      7       5.3000     -0.00000
      8       7.2588     -0.00000
      9       7.4329     -0.00000
     10       9.9192      0.00000
     11       9.9196      0.00000
     12      10.7917      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4813      1.00000
      2      -9.1958      1.00000
      3      -7.1257      1.00000
      4      -4.3182      1.00000
      5      -1.0334      1.00000
      6       2.8957      0.09182
      7       5.3000     -0.00000
      8       7.2588     -0.00000
      9       7.4329     -0.00000
     10       9.9191      0.00000
     11       9.9196      0.00000
     12      10.7922      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2788      1.00000
      2      -7.9895      1.00000
      3      -5.9120      1.00000
      4      -3.0921      1.00000
      5       0.1581      1.00000
      6       3.9011     -0.00000
      7       5.5893     -0.00000
      8       6.4481     -0.00000
      9       6.8527     -0.00000
     10       7.9992     -0.00000
     11       8.4761      0.00000
     12       8.8189      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2788      1.00000
      2      -7.9895      1.00000
      3      -5.9120      1.00000
      4      -3.0921      1.00000
      5       0.1581      1.00000
      6       3.9011     -0.00000
      7       5.5893     -0.00000
      8       6.4481     -0.00000
      9       6.8527     -0.00000
     10       7.9992     -0.00000
     11       8.4761      0.00000
     12       8.8189      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2788      1.00000
      2      -7.9895      1.00000
      3      -5.9120      1.00000
      4      -3.0921      1.00000
      5       0.1581      1.00000
      6       3.9011     -0.00000
      7       5.5893     -0.00000
      8       6.4481     -0.00000
      9       6.8527     -0.00000
     10       7.9992     -0.00000
     11       8.4761      0.00000
     12       8.8189      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2788      1.00000
      2      -7.9895      1.00000
      3      -5.9120      1.00000
      4      -3.0921      1.00000
      5       0.1581      1.00000
      6       3.9011     -0.00000
      7       5.5893     -0.00000
      8       6.4481     -0.00000
      9       6.8527     -0.00000
     10       7.9992     -0.00000
     11       8.4761      0.00000
     12       8.8189      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2788      1.00000
      2      -7.9895      1.00000
      3      -5.9120      1.00000
      4      -3.0921      1.00000
      5       0.1581      1.00000
      6       3.9011     -0.00000
      7       5.5893     -0.00000
      8       6.4481     -0.00000
      9       6.8527     -0.00000
     10       7.9992     -0.00000
     11       8.4761      0.00000
     12       8.8189      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2788      1.00000
      2      -7.9895      1.00000
      3      -5.9120      1.00000
      4      -3.0921      1.00000
      5       0.1581      1.00000
      6       3.9011     -0.00000
      7       5.5893     -0.00000
      8       6.4481     -0.00000
      9       6.8527     -0.00000
     10       7.9992     -0.00000
     11       8.4761      0.00000
     12       8.8189      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4701      1.00000
      2      -6.1753      1.00000
      3      -4.0926      1.00000
      4      -1.2993      1.00000
      5       1.3341      1.00000
      6       2.1470      1.00004
      7       3.0523     -0.03286
      8       4.9015     -0.00000
      9       5.6503     -0.00000
     10       7.0737     -0.00000
     11       7.4672     -0.00000
     12       8.3878      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4701      1.00000
      2      -6.1753      1.00000
      3      -4.0926      1.00000
      4      -1.2993      1.00000
      5       1.3341      1.00000
      6       2.1470      1.00004
      7       3.0523     -0.03286
      8       4.9015     -0.00000
      9       5.6503     -0.00000
     10       7.0737     -0.00000
     11       7.4672     -0.00000
     12       8.3878      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4701      1.00000
      2      -6.1753      1.00000
      3      -4.0926      1.00000
      4      -1.2993      1.00000
      5       1.3341      1.00000
      6       2.1470      1.00004
      7       3.0523     -0.03286
      8       4.9015     -0.00000
      9       5.6503     -0.00000
     10       7.0737     -0.00000
     11       7.4672     -0.00000
     12       8.3878      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4701      1.00000
      2      -6.1753      1.00000
      3      -4.0926      1.00000
      4      -1.2993      1.00000
      5       1.3341      1.00000
      6       2.1470      1.00004
      7       3.0523     -0.03286
      8       4.9015     -0.00000
      9       5.6503     -0.00000
     10       7.0737     -0.00000
     11       7.4672     -0.00000
     12       8.3878      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4701      1.00000
      2      -6.1753      1.00000
      3      -4.0926      1.00000
      4      -1.2993      1.00000
      5       1.3341      1.00000
      6       2.1470      1.00004
      7       3.0523     -0.03286
      8       4.9015     -0.00000
      9       5.6503     -0.00000
     10       7.0737     -0.00000
     11       7.4672     -0.00000
     12       8.3878      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4701      1.00000
      2      -6.1753      1.00000
      3      -4.0926      1.00000
      4      -1.2993      1.00000
      5       1.3341      1.00000
      6       2.1470      1.00004
      7       3.0523     -0.03286
      8       4.9015     -0.00000
      9       5.6503     -0.00000
     10       7.0737     -0.00000
     11       7.4672     -0.00000
     12       8.3878      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0491      1.00000
      2      -3.7556      1.00000
      3      -2.0390      1.00000
      4      -1.7637      1.00000
      5      -0.7048      1.00000
      6       1.1060      1.00000
      7       1.7415      1.00000
      8       4.1393     -0.00000
      9       4.3522     -0.00000
     10       6.5491     -0.00000
     11       7.0504     -0.00000
     12       7.8004     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0491      1.00000
      2      -3.7556      1.00000
      3      -2.0390      1.00000
      4      -1.7637      1.00000
      5      -0.7048      1.00000
      6       1.1060      1.00000
      7       1.7415      1.00000
      8       4.1393     -0.00000
      9       4.3522     -0.00000
     10       6.5491     -0.00000
     11       7.0504     -0.00000
     12       7.8004     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0491      1.00000
      2      -3.7556      1.00000
      3      -2.0390      1.00000
      4      -1.7637      1.00000
      5      -0.7048      1.00000
      6       1.1060      1.00000
      7       1.7415      1.00000
      8       4.1393     -0.00000
      9       4.3522     -0.00000
     10       6.5491     -0.00000
     11       7.0504     -0.00000
     12       7.8004     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0491      1.00000
      2      -3.7556      1.00000
      3      -2.0390      1.00000
      4      -1.7637      1.00000
      5      -0.7048      1.00000
      6       1.1060      1.00000
      7       1.7415      1.00000
      8       4.1393     -0.00000
      9       4.3522     -0.00000
     10       6.5491     -0.00000
     11       7.0504     -0.00000
     12       7.8004     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0491      1.00000
      2      -3.7556      1.00000
      3      -2.0390      1.00000
      4      -1.7637      1.00000
      5      -0.7048      1.00000
      6       1.1060      1.00000
      7       1.7415      1.00000
      8       4.1393     -0.00000
      9       4.3522     -0.00000
     10       6.5491     -0.00000
     11       7.0504     -0.00000
     12       7.8004     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0491      1.00000
      2      -3.7556      1.00000
      3      -2.0390      1.00000
      4      -1.7637      1.00000
      5      -0.7048      1.00000
      6       1.1060      1.00000
      7       1.7415      1.00000
      8       4.1393     -0.00000
      9       4.3522     -0.00000
     10       6.5491     -0.00000
     11       7.0504     -0.00000
     12       7.8004     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7721      1.00000
      2      -6.4784      1.00000
      3      -4.3949      1.00000
      4      -1.5811      1.00000
      5       1.5690      1.00000
      6       3.9823     -0.00000
      7       4.2159     -0.00000
      8       5.2292     -0.00000
      9       5.4264     -0.00000
     10       5.9871     -0.00000
     11       7.1028     -0.00000
     12       7.4362     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7721      1.00000
      2      -6.4784      1.00000
      3      -4.3949      1.00000
      4      -1.5811      1.00000
      5       1.5690      1.00000
      6       3.9823     -0.00000
      7       4.2159     -0.00000
      8       5.2292     -0.00000
      9       5.4264     -0.00000
     10       5.9871     -0.00000
     11       7.1028     -0.00000
     12       7.4362     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7721      1.00000
      2      -6.4784      1.00000
      3      -4.3949      1.00000
      4      -1.5811      1.00000
      5       1.5690      1.00000
      6       3.9823     -0.00000
      7       4.2159     -0.00000
      8       5.2292     -0.00000
      9       5.4264     -0.00000
     10       5.9871     -0.00000
     11       7.1028     -0.00000
     12       7.4362     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6550      1.00000
      2      -4.3597      1.00000
      3      -2.2924      1.00000
      4       0.0965      1.00000
      5       0.6345      1.00000
      6       1.8292      1.00000
      7       3.1223     -0.01749
      8       3.6521     -0.00000
      9       4.0187     -0.00000
     10       4.7615     -0.00000
     11       6.3685     -0.00000
     12       6.9211     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6550      1.00000
      2      -4.3597      1.00000
      3      -2.2924      1.00000
      4       0.0965      1.00000
      5       0.6345      1.00000
      6       1.8292      1.00000
      7       3.1223     -0.01749
      8       3.6521     -0.00000
      9       4.0187     -0.00000
     10       4.7615     -0.00000
     11       6.3685     -0.00000
     12       6.9211     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6550      1.00000
      2      -4.3597      1.00000
      3      -2.2924      1.00000
      4       0.0965      1.00000
      5       0.6345      1.00000
      6       1.8292      1.00000
      7       3.1223     -0.01749
      8       3.6521     -0.00000
      9       4.0187     -0.00000
     10       4.7615     -0.00000
     11       6.3685     -0.00000
     12       6.9211     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6550      1.00000
      2      -4.3597      1.00000
      3      -2.2924      1.00000
      4       0.0965      1.00000
      5       0.6345      1.00000
      6       1.8292      1.00000
      7       3.1223     -0.01749
      8       3.6521     -0.00000
      9       4.0187     -0.00000
     10       4.7615     -0.00000
     11       6.3685     -0.00000
     12       6.9211     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6550      1.00000
      2      -4.3597      1.00000
      3      -2.2924      1.00000
      4       0.0965      1.00000
      5       0.6345      1.00000
      6       1.8292      1.00000
      7       3.1223     -0.01749
      8       3.6521     -0.00000
      9       4.0187     -0.00000
     10       4.7615     -0.00000
     11       6.3685     -0.00000
     12       6.9211     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6550      1.00000
      2      -4.3597      1.00000
      3      -2.2924      1.00000
      4       0.0965      1.00000
      5       0.6345      1.00000
      6       1.8292      1.00000
      7       3.1223     -0.01749
      8       3.6521     -0.00000
      9       4.0187     -0.00000
     10       4.7615     -0.00000
     11       6.3685     -0.00000
     12       6.9211     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9581      1.00000
      2      -2.9046      1.00000
      3      -1.6920      1.00000
      4      -1.6651      1.00000
      5       0.0501      1.00000
      6       0.9341      1.00000
      7       2.6805      0.86249
      8       2.9623     -0.01532
      9       3.8519     -0.00000
     10       4.7166     -0.00000
     11       6.1503     -0.00000
     12       6.4914     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9581      1.00000
      2      -2.9046      1.00000
      3      -1.6920      1.00000
      4      -1.6651      1.00000
      5       0.0501      1.00000
      6       0.9341      1.00000
      7       2.6805      0.86249
      8       2.9623     -0.01532
      9       3.8519     -0.00000
     10       4.7166     -0.00000
     11       6.1503     -0.00000
     12       6.4914     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9581      1.00000
      2      -2.9046      1.00000
      3      -1.6920      1.00000
      4      -1.6651      1.00000
      5       0.0501      1.00000
      6       0.9341      1.00000
      7       2.6805      0.86250
      8       2.9623     -0.01532
      9       3.8519     -0.00000
     10       4.7166     -0.00000
     11       6.1503     -0.00000
     12       6.4914     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2322      1.00000
      2      -1.9582      1.00000
      3      -0.2799      1.00000
      4      -0.2256      1.00000
      5      -0.0792      1.00000
      6       0.8750      1.00000
      7       1.2022      1.00000
      8       2.4581      1.02337
      9       3.6884     -0.00000
     10       3.8353     -0.00000
     11       5.9829     -0.00000
     12       6.1831     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2322      1.00000
      2      -1.9582      1.00000
      3      -0.2799      1.00000
      4      -0.2256      1.00000
      5      -0.0792      1.00000
      6       0.8750      1.00000
      7       1.2022      1.00000
      8       2.4581      1.02337
      9       3.6884     -0.00000
     10       3.8353     -0.00000
     11       5.9828     -0.00000
     12       6.1790     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2322      1.00000
      2      -1.9582      1.00000
      3      -0.2799      1.00000
      4      -0.2256      1.00000
      5      -0.0792      1.00000
      6       0.8750      1.00000
      7       1.2022      1.00000
      8       2.4581      1.02337
      9       3.6884     -0.00000
     10       3.8353     -0.00000
     11       5.9830     -0.00000
     12       6.1832     -0.00000
 Fermi energy:         2.7760562294

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3822      1.00000
      2     -10.0992      1.00000
      3      -8.0353      1.00000
      4      -5.2439      1.00000
      5      -1.9409      1.00000
      6       2.0206      1.00000
      7       4.5434     -0.00000
      8       6.5313     -0.00000
      9       6.7388     -0.00000
     10      10.8475      0.00000
     11      10.8713      0.00000
     12      15.5406      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0820      1.00000
      2      -9.7981      1.00000
      3      -7.7321      1.00000
      4      -4.9347      1.00000
      5      -1.6374      1.00000
      6       2.3209      1.00269
      7       4.7994     -0.00000
      8       6.7807     -0.00000
      9       6.9815     -0.00000
     10      10.9815      0.00000
     11      11.0853      0.00000
     12      11.9570      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0820      1.00000
      2      -9.7981      1.00000
      3      -7.7321      1.00000
      4      -4.9347      1.00000
      5      -1.6374      1.00000
      6       2.3209      1.00269
      7       4.7994     -0.00000
      8       6.7807     -0.00000
      9       6.9815     -0.00000
     10      10.9815      0.00000
     11      11.0853      0.00000
     12      11.9570      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0820      1.00000
      2      -9.7981      1.00000
      3      -7.7321      1.00000
      4      -4.9347      1.00000
      5      -1.6374      1.00000
      6       2.3209      1.00269
      7       4.7994     -0.00000
      8       6.7807     -0.00000
      9       6.9815     -0.00000
     10      10.9815      0.00000
     11      11.0853      0.00000
     12      11.9570      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1809      1.00000
      2      -8.8944      1.00000
      3      -6.8224      1.00000
      4      -4.0109      1.00000
      5      -0.7332      1.00000
      6       3.1671     -0.00989
      7       5.5309     -0.00000
      8       7.2180     -0.00000
      9       7.5974     -0.00000
     10       8.1171     -0.00000
     11       8.6875      0.00000
     12      10.4336      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1809      1.00000
      2      -8.8944      1.00000
      3      -6.8224      1.00000
      4      -4.0109      1.00000
      5      -0.7332      1.00000
      6       3.1671     -0.00989
      7       5.5309     -0.00000
      8       7.2180     -0.00000
      9       7.5974     -0.00000
     10       8.1171     -0.00000
     11       8.6875      0.00000
     12      10.4336      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1809      1.00000
      2      -8.8944      1.00000
      3      -6.8224      1.00000
      4      -4.0109      1.00000
      5      -0.7332      1.00000
      6       3.1671     -0.00989
      7       5.5309     -0.00000
      8       7.2180     -0.00000
      9       7.5974     -0.00000
     10       8.1171     -0.00000
     11       8.6875      0.00000
     12      10.4336      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6766      1.00000
      2      -7.3853      1.00000
      3      -5.3050      1.00000
      4      -2.4865      1.00000
      5       0.7226      1.00000
      6       3.2491     -0.00215
      7       4.4707     -0.00000
      8       4.9930     -0.00000
      9       6.4810     -0.00000
     10       6.9683     -0.00000
     11       8.8286      0.00000
     12      10.3158      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6766      1.00000
      2      -7.3853      1.00000
      3      -5.3050      1.00000
      4      -2.4865      1.00000
      5       0.7226      1.00000
      6       3.2491     -0.00215
      7       4.4707     -0.00000
      8       4.9930     -0.00000
      9       6.4810     -0.00000
     10       6.9683     -0.00000
     11       8.8285      0.00000
     12      10.4086      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6766      1.00000
      2      -7.3853      1.00000
      3      -5.3050      1.00000
      4      -2.4865      1.00000
      5       0.7226      1.00000
      6       3.2491     -0.00215
      7       4.4707     -0.00000
      8       4.9930     -0.00000
      9       6.4810     -0.00000
     10       6.9682     -0.00000
     11       8.8285      0.00000
     12      10.5719      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5632      1.00000
      2      -5.2661      1.00000
      3      -3.1920      1.00000
      4      -0.7708      1.00000
      5      -0.2430      1.00000
      6       0.9951      1.00000
      7       2.8514      0.20903
      8       3.0937     -0.02414
      9       5.5521     -0.00000
     10       6.5413     -0.00000
     11       8.2997     -0.00000
     12       9.8912      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5632      1.00000
      2      -5.2661      1.00000
      3      -3.1920      1.00000
      4      -0.7708      1.00000
      5      -0.2430      1.00000
      6       0.9951      1.00000
      7       2.8514      0.20902
      8       3.0937     -0.02414
      9       5.5521     -0.00000
     10       6.5413     -0.00000
     11       8.2997     -0.00000
     12       9.9392      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5632      1.00000
      2      -5.2661      1.00000
      3      -3.1920      1.00000
      4      -0.7708      1.00000
      5      -0.2430      1.00000
      6       0.9951      1.00000
      7       2.8514      0.20902
      8       3.0937     -0.02414
      9       5.5521     -0.00000
     10       6.5413     -0.00000
     11       8.2997     -0.00000
     12       9.9161      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -3.8161      1.00000
      3      -2.5966      1.00000
      4      -2.5440      1.00000
      5      -0.8078      1.00000
      6       0.0568      1.00000
      7       2.3791      1.00834
      8       2.6571      0.91718
      9       5.2588     -0.00000
     10       5.6676     -0.00000
     11       8.4705      0.00000
     12       9.0095      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -3.8161      1.00000
      3      -2.5966      1.00000
      4      -2.5440      1.00000
      5      -0.8078      1.00000
      6       0.0568      1.00000
      7       2.3791      1.00834
      8       2.6571      0.91718
      9       5.2589     -0.00000
     10       5.6676     -0.00000
     11       8.4705      0.00000
     12       9.6504      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8611      1.00000
      2      -3.8161      1.00000
      3      -2.5966      1.00000
      4      -2.5440      1.00000
      5      -0.8078      1.00000
      6       0.0568      1.00000
      7       2.3791      1.00834
      8       2.6571      0.91718
      9       5.2589     -0.00000
     10       5.6676     -0.00000
     11       8.4705      0.00000
     12       9.5723      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4813      1.00000
      2      -9.1958      1.00000
      3      -7.1257      1.00000
      4      -4.3182      1.00000
      5      -1.0334      1.00000
      6       2.8957      0.09184
      7       5.3000     -0.00000
      8       7.2588     -0.00000
      9       7.4329     -0.00000
     10       9.9193      0.00000
     11       9.9195      0.00000
     12      10.7871      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4813      1.00000
      2      -9.1958      1.00000
      3      -7.1257      1.00000
      4      -4.3182      1.00000
      5      -1.0334      1.00000
      6       2.8957      0.09184
      7       5.3000     -0.00000
      8       7.2589     -0.00000
      9       7.4329     -0.00000
     10       9.9191      0.00000
     11       9.9196      0.00000
     12      10.7823      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4813      1.00000
      2      -9.1958      1.00000
      3      -7.1257      1.00000
      4      -4.3182      1.00000
      5      -1.0334      1.00000
      6       2.8957      0.09184
      7       5.3000     -0.00000
      8       7.2589     -0.00000
      9       7.4329     -0.00000
     10       9.9188      0.00000
     11       9.9200      0.00000
     12      10.7811      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2788      1.00000
      2      -7.9895      1.00000
      3      -5.9120      1.00000
      4      -3.0921      1.00000
      5       0.1581      1.00000
      6       3.9011     -0.00000
      7       5.5893     -0.00000
      8       6.4481     -0.00000
      9       6.8527     -0.00000
     10       7.9992     -0.00000
     11       8.4769      0.00000
     12       8.9063      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2788      1.00000
      2      -7.9895      1.00000
      3      -5.9120      1.00000
      4      -3.0921      1.00000
      5       0.1581      1.00000
      6       3.9011     -0.00000
      7       5.5893     -0.00000
      8       6.4481     -0.00000
      9       6.8527     -0.00000
     10       7.9992     -0.00000
     11       8.4769      0.00000
     12       8.9063      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2788      1.00000
      2      -7.9895      1.00000
      3      -5.9120      1.00000
      4      -3.0921      1.00000
      5       0.1581      1.00000
      6       3.9011     -0.00000
      7       5.5893     -0.00000
      8       6.4481     -0.00000
      9       6.8527     -0.00000
     10       7.9991     -0.00000
     11       8.4769      0.00000
     12       8.9063      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2788      1.00000
      2      -7.9895      1.00000
      3      -5.9120      1.00000
      4      -3.0921      1.00000
      5       0.1581      1.00000
      6       3.9011     -0.00000
      7       5.5893     -0.00000
      8       6.4481     -0.00000
      9       6.8527     -0.00000
     10       7.9992     -0.00000
     11       8.4769      0.00000
     12       8.9063      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2788      1.00000
      2      -7.9895      1.00000
      3      -5.9120      1.00000
      4      -3.0921      1.00000
      5       0.1581      1.00000
      6       3.9011     -0.00000
      7       5.5893     -0.00000
      8       6.4481     -0.00000
      9       6.8527     -0.00000
     10       7.9992     -0.00000
     11       8.4769      0.00000
     12       8.9063      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2788      1.00000
      2      -7.9895      1.00000
      3      -5.9120      1.00000
      4      -3.0921      1.00000
      5       0.1581      1.00000
      6       3.9011     -0.00000
      7       5.5893     -0.00000
      8       6.4481     -0.00000
      9       6.8527     -0.00000
     10       7.9991     -0.00000
     11       8.4769      0.00000
     12       8.9063      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4701      1.00000
      2      -6.1753      1.00000
      3      -4.0926      1.00000
      4      -1.2993      1.00000
      5       1.3341      1.00000
      6       2.1470      1.00004
      7       3.0523     -0.03286
      8       4.9015     -0.00000
      9       5.6503     -0.00000
     10       7.0737     -0.00000
     11       7.4672     -0.00000
     12       8.3872      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4701      1.00000
      2      -6.1753      1.00000
      3      -4.0926      1.00000
      4      -1.2993      1.00000
      5       1.3341      1.00000
      6       2.1470      1.00004
      7       3.0523     -0.03286
      8       4.9015     -0.00000
      9       5.6503     -0.00000
     10       7.0737     -0.00000
     11       7.4672     -0.00000
     12       8.3872      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4701      1.00000
      2      -6.1753      1.00000
      3      -4.0926      1.00000
      4      -1.2993      1.00000
      5       1.3341      1.00000
      6       2.1470      1.00004
      7       3.0523     -0.03286
      8       4.9015     -0.00000
      9       5.6503     -0.00000
     10       7.0737     -0.00000
     11       7.4672     -0.00000
     12       8.3872      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4701      1.00000
      2      -6.1753      1.00000
      3      -4.0926      1.00000
      4      -1.2993      1.00000
      5       1.3341      1.00000
      6       2.1470      1.00004
      7       3.0523     -0.03286
      8       4.9015     -0.00000
      9       5.6503     -0.00000
     10       7.0737     -0.00000
     11       7.4672     -0.00000
     12       8.3872      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4701      1.00000
      2      -6.1753      1.00000
      3      -4.0926      1.00000
      4      -1.2993      1.00000
      5       1.3341      1.00000
      6       2.1470      1.00004
      7       3.0523     -0.03286
      8       4.9015     -0.00000
      9       5.6503     -0.00000
     10       7.0737     -0.00000
     11       7.4672     -0.00000
     12       8.3872      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4701      1.00000
      2      -6.1753      1.00000
      3      -4.0926      1.00000
      4      -1.2993      1.00000
      5       1.3341      1.00000
      6       2.1470      1.00004
      7       3.0523     -0.03286
      8       4.9015     -0.00000
      9       5.6503     -0.00000
     10       7.0737     -0.00000
     11       7.4672     -0.00000
     12       8.3872      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0491      1.00000
      2      -3.7556      1.00000
      3      -2.0390      1.00000
      4      -1.7637      1.00000
      5      -0.7048      1.00000
      6       1.1060      1.00000
      7       1.7415      1.00000
      8       4.1393     -0.00000
      9       4.3522     -0.00000
     10       6.5491     -0.00000
     11       7.0504     -0.00000
     12       7.8004     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0491      1.00000
      2      -3.7556      1.00000
      3      -2.0390      1.00000
      4      -1.7637      1.00000
      5      -0.7048      1.00000
      6       1.1060      1.00000
      7       1.7415      1.00000
      8       4.1393     -0.00000
      9       4.3522     -0.00000
     10       6.5491     -0.00000
     11       7.0504     -0.00000
     12       7.8004     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0491      1.00000
      2      -3.7556      1.00000
      3      -2.0390      1.00000
      4      -1.7637      1.00000
      5      -0.7048      1.00000
      6       1.1060      1.00000
      7       1.7415      1.00000
      8       4.1393     -0.00000
      9       4.3522     -0.00000
     10       6.5491     -0.00000
     11       7.0504     -0.00000
     12       7.8004     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0491      1.00000
      2      -3.7556      1.00000
      3      -2.0390      1.00000
      4      -1.7637      1.00000
      5      -0.7048      1.00000
      6       1.1060      1.00000
      7       1.7415      1.00000
      8       4.1393     -0.00000
      9       4.3522     -0.00000
     10       6.5491     -0.00000
     11       7.0504     -0.00000
     12       7.8004     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0491      1.00000
      2      -3.7556      1.00000
      3      -2.0390      1.00000
      4      -1.7637      1.00000
      5      -0.7048      1.00000
      6       1.1060      1.00000
      7       1.7415      1.00000
      8       4.1393     -0.00000
      9       4.3522     -0.00000
     10       6.5491     -0.00000
     11       7.0504     -0.00000
     12       7.8004     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0491      1.00000
      2      -3.7556      1.00000
      3      -2.0390      1.00000
      4      -1.7637      1.00000
      5      -0.7048      1.00000
      6       1.1060      1.00000
      7       1.7415      1.00000
      8       4.1393     -0.00000
      9       4.3522     -0.00000
     10       6.5491     -0.00000
     11       7.0504     -0.00000
     12       7.8004     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7721      1.00000
      2      -6.4784      1.00000
      3      -4.3949      1.00000
      4      -1.5811      1.00000
      5       1.5690      1.00000
      6       3.9823     -0.00000
      7       4.2159     -0.00000
      8       5.2292     -0.00000
      9       5.4264     -0.00000
     10       5.9871     -0.00000
     11       7.1028     -0.00000
     12       7.4362     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7721      1.00000
      2      -6.4784      1.00000
      3      -4.3949      1.00000
      4      -1.5811      1.00000
      5       1.5690      1.00000
      6       3.9823     -0.00000
      7       4.2159     -0.00000
      8       5.2292     -0.00000
      9       5.4264     -0.00000
     10       5.9871     -0.00000
     11       7.1028     -0.00000
     12       7.4362     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7721      1.00000
      2      -6.4784      1.00000
      3      -4.3949      1.00000
      4      -1.5811      1.00000
      5       1.5690      1.00000
      6       3.9823     -0.00000
      7       4.2159     -0.00000
      8       5.2292     -0.00000
      9       5.4264     -0.00000
     10       5.9871     -0.00000
     11       7.1028     -0.00000
     12       7.4362     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6550      1.00000
      2      -4.3597      1.00000
      3      -2.2924      1.00000
      4       0.0965      1.00000
      5       0.6345      1.00000
      6       1.8292      1.00000
      7       3.1223     -0.01749
      8       3.6521     -0.00000
      9       4.0187     -0.00000
     10       4.7615     -0.00000
     11       6.3685     -0.00000
     12       6.9211     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6550      1.00000
      2      -4.3597      1.00000
      3      -2.2924      1.00000
      4       0.0965      1.00000
      5       0.6345      1.00000
      6       1.8292      1.00000
      7       3.1223     -0.01749
      8       3.6521     -0.00000
      9       4.0187     -0.00000
     10       4.7615     -0.00000
     11       6.3685     -0.00000
     12       6.9211     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6550      1.00000
      2      -4.3597      1.00000
      3      -2.2924      1.00000
      4       0.0965      1.00000
      5       0.6345      1.00000
      6       1.8292      1.00000
      7       3.1223     -0.01749
      8       3.6521     -0.00000
      9       4.0187     -0.00000
     10       4.7615     -0.00000
     11       6.3685     -0.00000
     12       6.9211     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6550      1.00000
      2      -4.3597      1.00000
      3      -2.2924      1.00000
      4       0.0965      1.00000
      5       0.6345      1.00000
      6       1.8292      1.00000
      7       3.1223     -0.01749
      8       3.6521     -0.00000
      9       4.0187     -0.00000
     10       4.7615     -0.00000
     11       6.3685     -0.00000
     12       6.9211     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6550      1.00000
      2      -4.3597      1.00000
      3      -2.2924      1.00000
      4       0.0965      1.00000
      5       0.6345      1.00000
      6       1.8292      1.00000
      7       3.1223     -0.01749
      8       3.6521     -0.00000
      9       4.0187     -0.00000
     10       4.7615     -0.00000
     11       6.3685     -0.00000
     12       6.9211     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6550      1.00000
      2      -4.3597      1.00000
      3      -2.2924      1.00000
      4       0.0965      1.00000
      5       0.6345      1.00000
      6       1.8292      1.00000
      7       3.1223     -0.01749
      8       3.6521     -0.00000
      9       4.0187     -0.00000
     10       4.7615     -0.00000
     11       6.3685     -0.00000
     12       6.9211     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9580      1.00000
      2      -2.9046      1.00000
      3      -1.6920      1.00000
      4      -1.6651      1.00000
      5       0.0501      1.00000
      6       0.9341      1.00000
      7       2.6805      0.86247
      8       2.9623     -0.01532
      9       3.8519     -0.00000
     10       4.7166     -0.00000
     11       6.1503     -0.00000
     12       6.4914     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9580      1.00000
      2      -2.9046      1.00000
      3      -1.6920      1.00000
      4      -1.6651      1.00000
      5       0.0501      1.00000
      6       0.9341      1.00000
      7       2.6805      0.86247
      8       2.9623     -0.01532
      9       3.8519     -0.00000
     10       4.7166     -0.00000
     11       6.1503     -0.00000
     12       6.4914     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9580      1.00000
      2      -2.9046      1.00000
      3      -1.6920      1.00000
      4      -1.6651      1.00000
      5       0.0501      1.00000
      6       0.9341      1.00000
      7       2.6805      0.86246
      8       2.9623     -0.01532
      9       3.8519     -0.00000
     10       4.7166     -0.00000
     11       6.1503     -0.00000
     12       6.4914     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2322      1.00000
      2      -1.9582      1.00000
      3      -0.2799      1.00000
      4      -0.2256      1.00000
      5      -0.0792      1.00000
      6       0.8750      1.00000
      7       1.2022      1.00000
      8       2.4581      1.02337
      9       3.6884     -0.00000
     10       3.8353     -0.00000
     11       5.9828     -0.00000
     12       6.1841     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2322      1.00000
      2      -1.9582      1.00000
      3      -0.2799      1.00000
      4      -0.2256      1.00000
      5      -0.0792      1.00000
      6       0.8750      1.00000
      7       1.2022      1.00000
      8       2.4581      1.02337
      9       3.6884     -0.00000
     10       3.8353     -0.00000
     11       5.9828     -0.00000
     12       6.1847     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2322      1.00000
      2      -1.9582      1.00000
      3      -0.2799      1.00000
      4      -0.2256      1.00000
      5      -0.0792      1.00000
      6       0.8750      1.00000
      7       1.2022      1.00000
      8       2.4581      1.02337
      9       3.6884     -0.00000
     10       3.8353     -0.00000
     11       5.9828     -0.00000
     12       6.1856     -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
  8.086  13.805  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.805  23.560  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.805   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.805  23.560   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.471   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.471   0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000   0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.220 -62.062  -0.000  -0.114  -0.000   0.000  -0.016   0.000
-62.062  33.142   0.000   0.050   0.000  -0.000   0.010  -0.000
 -0.000   0.000   2.097   0.000  -0.000  -0.325  -0.000   0.000
 -0.114   0.050   0.000   1.663   0.000  -0.000  -0.256  -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
 -0.016   0.010  -0.000  -0.256  -0.000   0.000   0.039   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
  0.003  -0.002   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.5396: real time    114.4040
    FORNL :  cpu time      0.3434: real time      0.3484
    FORCOR:  cpu time      1.8788: real time      1.8903
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.399E-05 -.103E-05 0.156E+03   0.410E-13 0.244E-13 -.155E+03   0.384E-05 0.166E-05 -.109E+01
   0.762E-05 -.264E-05 0.516E+02   -.130E-12 -.787E-13 -.519E+02   -.787E-05 0.158E-05 0.547E+00
   0.607E-05 0.161E-05 -.516E+02   0.130E-12 0.811E-13 0.519E+02   -.660E-05 -.164E-05 -.547E+00
   0.815E-06 0.131E-05 -.156E+03   -.406E-13 -.220E-13 0.155E+03   -.138E-05 -.179E-05 0.109E+01
 -----------------------------------------------------------------------------------------------
   0.121E-04 -.193E-06 0.205E-04   0.721E-15 0.484E-14 -.284E-13   -.120E-04 -.191E-06 0.144E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000001     -0.184889
      1.42873      0.82488      2.33311         0.000000     -0.000001      0.226990
      2.85746      1.64976      4.66621         0.000000      0.000001     -0.227134
      0.00000      0.00000      6.99932        -0.000000     -0.000000      0.185033
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97021912 eV

  energy  without entropy=      -10.97433889  energy(sigma->0) =      -10.97159238
 


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


    POTLOK:  cpu time      1.8803: real time      1.8924


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.414E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.1169: real time      1.5248
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0340
    POTLOK:  cpu time      1.8792: real time      1.8916
    EDDIAG:  cpu time    154.4583: real time    155.8621
    CHARGE:  cpu time      0.1540: real time      0.1554
 writing wavefunctions
     LOOP+:  cpu time   4229.8760: real time   4267.2692


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


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2288: real time      1.2344
    TRIAL :  cpu time    154.2570: real time    155.6425
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1551: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.2912: real time    157.6901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1985185E-02  (-0.3602226E-02)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0017405 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.79292991
  -Hartree energ DENC   =      -508.61027727
  -exchange      EXHF   =        26.48963600
  -V(xc)+E(xc)   XCENC  =       -66.89098224
  PAW double counting   =     81589.37644122   -81508.61136774
  entropy T*S    EENTRO =         0.00381975
  eigenvalues    EBANDS =       -34.42808178
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96822491 eV

  energy without entropy =      -10.97204466  energy(sigma->0) =      -10.96949816
  exchange ACFDT corr.  =         0.00043429  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6489
    SETDIJ:  cpu time      1.2284: real time      1.2340
    TRIAL :  cpu time    154.1228: real time    155.5056
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1538: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    156.1508: real time    157.5472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2673908E-02  (-0.2304988E-02)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0017245 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.79292991
  -Hartree energ DENC   =      -508.16588894
  -exchange      EXHF   =        26.48531877
  -V(xc)+E(xc)   XCENC  =       -66.89254341
  PAW double counting   =     81593.96857906   -81513.20337040
  entropy T*S    EENTRO =         0.00365627
  eigenvalues    EBANDS =       -34.86917672
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97089882 eV

  energy without entropy =      -10.97455509  energy(sigma->0) =      -10.97211758
  exchange ACFDT corr.  =         0.00034388  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6475
    SETDIJ:  cpu time      1.2302: real time      1.2359
    TRIAL :  cpu time    153.9844: real time    155.3743
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.0140: real time    157.4167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1519832E-02  (-0.8233767E-03)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0017262 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.79292991
  -Hartree energ DENC   =      -507.81268622
  -exchange      EXHF   =        26.48157864
  -V(xc)+E(xc)   XCENC  =       -66.89394108
  PAW double counting   =     81598.57208272   -81517.80674155
  entropy T*S    EENTRO =         0.00364085
  eigenvalues    EBANDS =       -35.21873050
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97241865 eV

  energy without entropy =      -10.97605950  energy(sigma->0) =      -10.97363227
  exchange ACFDT corr.  =         0.00023377  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6486
    SETDIJ:  cpu time      1.2378: real time      1.2434
    TRIAL :  cpu time    154.5242: real time    155.8993
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1545: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    156.5618: real time    157.9498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4608790E-03  (-0.3782604E-03)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0017378 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.79292991
  -Hartree energ DENC   =      -507.75279656
  -exchange      EXHF   =        26.48066115
  -V(xc)+E(xc)   XCENC  =       -66.89438966
  PAW double counting   =     81598.79744246   -81518.03217480
  entropy T*S    EENTRO =         0.00370058
  eigenvalues    EBANDS =       -35.27762605
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97287953 eV

  energy without entropy =      -10.97658011  energy(sigma->0) =      -10.97411306
  exchange ACFDT corr.  =         0.00022281  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2358: real time      1.2411
    TRIAL :  cpu time    154.2527: real time    155.6331
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.2885: real time    157.6815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2729462E-03  (-0.2940301E-03)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0017497 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.79292991
  -Hartree energ DENC   =      -507.84903527
  -exchange      EXHF   =        26.48161651
  -V(xc)+E(xc)   XCENC  =       -66.89416998
  PAW double counting   =     81599.31835314   -81518.55325118
  entropy T*S    EENTRO =         0.00375689
  eigenvalues    EBANDS =       -35.18272934
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97315248 eV

  energy without entropy =      -10.97690937  energy(sigma->0) =      -10.97440477
  exchange ACFDT corr.  =         0.00025579  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6485
    SETDIJ:  cpu time      1.2343: real time      1.2398
    TRIAL :  cpu time    154.1638: real time    155.5467
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.1985: real time    157.5943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2102032E-03  (-0.1615006E-03)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0017578 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.79292991
  -Hartree energ DENC   =      -507.93629628
  -exchange      EXHF   =        26.48289573
  -V(xc)+E(xc)   XCENC  =       -66.89379486
  PAW double counting   =     81603.91420557   -81523.14925494
  entropy T*S    EENTRO =         0.00378808
  eigenvalues    EBANDS =       -35.09723786
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97336268 eV

  energy without entropy =      -10.97715076  energy(sigma->0) =      -10.97462537
  exchange ACFDT corr.  =         0.00028829  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6480
    SETDIJ:  cpu time      1.2334: real time      1.2393
    TRIAL :  cpu time    154.0879: real time    155.4803
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1555: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    156.1217: real time    157.5273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1146258E-03  (-0.7549418E-04)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0017603 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.79292991
  -Hartree energ DENC   =      -507.96613431
  -exchange      EXHF   =        26.48374981
  -V(xc)+E(xc)   XCENC  =       -66.89353197
  PAW double counting   =     81612.22547142   -81531.46063421
  entropy T*S    EENTRO =         0.00380651
  eigenvalues    EBANDS =       -35.06854918
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97347731 eV

  energy without entropy =      -10.97728382  energy(sigma->0) =      -10.97474614
  exchange ACFDT corr.  =         0.00030809  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6488
    SETDIJ:  cpu time      1.2328: real time      1.2382
    TRIAL :  cpu time    153.9857: real time    155.3701
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1533: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time    156.0176: real time    157.4147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5060999E-04  (-0.4210641E-04)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0017569 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.79292991
  -Hartree energ DENC   =      -507.96675123
  -exchange      EXHF   =        26.48412555
  -V(xc)+E(xc)   XCENC  =       -66.89341494
  PAW double counting   =     81623.50273968   -81542.73796771
  entropy T*S    EENTRO =         0.00382507
  eigenvalues    EBANDS =       -35.06842884
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97352792 eV

  energy without entropy =      -10.97735298  energy(sigma->0) =      -10.97480294
  exchange ACFDT corr.  =         0.00032020  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6479
    SETDIJ:  cpu time      1.2336: real time      1.2394
    TRIAL :  cpu time    153.9734: real time    155.3580
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1556: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    156.0073: real time    157.4053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3304869E-04  (-0.3128331E-04)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0017494 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.79292991
  -Hartree energ DENC   =      -507.96748702
  -exchange      EXHF   =        26.48416445
  -V(xc)+E(xc)   XCENC  =       -66.89340521
  PAW double counting   =     81636.91255923   -81556.14777276
  entropy T*S    EENTRO =         0.00384416
  eigenvalues    EBANDS =       -35.06780778
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97356096 eV

  energy without entropy =      -10.97740513  energy(sigma->0) =      -10.97484235
  exchange ACFDT corr.  =         0.00033089  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2366: real time      1.2421
    TRIAL :  cpu time    154.3233: real time    155.7074
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1556: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    156.3615: real time    157.7585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2405615E-04  (-0.1860892E-04)
 number of electron      12.0000000 magnetization      -0.0000012
 augmentation part       -0.0017404 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.79292991
  -Hartree energ DENC   =      -507.97145995
  -exchange      EXHF   =        26.48401791
  -V(xc)+E(xc)   XCENC  =       -66.89345594
  PAW double counting   =     81651.81678336   -81571.05196551
  entropy T*S    EENTRO =         0.00385764
  eigenvalues    EBANDS =       -35.06371211
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97358502 eV

  energy without entropy =      -10.97744266  energy(sigma->0) =      -10.97487090
  exchange ACFDT corr.  =         0.00034086  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2381: real time      1.2439
    TRIAL :  cpu time    154.0933: real time    155.4909
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.1327: real time    157.5431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1406984E-04  (-0.9425490E-05)
 number of electron      12.0000000 magnetization      -0.0000012
 augmentation part       -0.0017323 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.79292991
  -Hartree energ DENC   =      -507.96955336
  -exchange      EXHF   =        26.48382034
  -V(xc)+E(xc)   XCENC  =       -66.89352321
  PAW double counting   =     81667.30147449   -81586.53660107
  entropy T*S    EENTRO =         0.00386342
  eigenvalues    EBANDS =       -35.06543698
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97359909 eV

  energy without entropy =      -10.97746251  energy(sigma->0) =      -10.97488690
  exchange ACFDT corr.  =         0.00034773  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6489
    SETDIJ:  cpu time      1.2361: real time      1.2415
    TRIAL :  cpu time    154.0108: real time    155.4008
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    153.9105: real time    155.3045
    CHARGE:  cpu time      0.1547: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    309.9572: real time    312.7545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7100112E-05  (-0.5298477E-05)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0017261 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.79292991
  -Hartree energ DENC   =      -507.96070748
  -exchange      EXHF   =        26.48364963
  -V(xc)+E(xc)   XCENC  =       -66.89357114
  PAW double counting   =     81682.05973072   -81601.29482784
  entropy T*S    EENTRO =         0.00386602
  eigenvalues    EBANDS =       -35.07413961
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97360619 eV

  energy without entropy =      -10.97747221  energy(sigma->0) =      -10.97489486
  exchange ACFDT corr.  =         0.00035089  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0762


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4772       2 -70.3894       3 -70.3998       4 -70.4898
 
 
 
 E-fermi :   2.7775     XC(G=0):  -4.7786     alpha+bet : -8.1680

 Fermi energy:         2.7774749146

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3766      1.00000
      2     -10.0655      1.00000
      3      -8.0436      1.00000
      4      -5.2444      1.00000
      5      -1.9402      1.00000
      6       2.0210      1.00000
      7       4.5313     -0.00000
      8       6.5292     -0.00000
      9       6.7259     -0.00000
     10      10.8439      0.00000
     11      10.8671      0.00000
     12      15.5401      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0764      1.00000
      2      -9.7644      1.00000
      3      -7.7405      1.00000
      4      -4.9352      1.00000
      5      -1.6367      1.00000
      6       2.3212      1.00289
      7       4.7874     -0.00000
      8       6.7785     -0.00000
      9       6.9690     -0.00000
     10      10.9773      0.00000
     11      11.0824      0.00000
     12      11.9625      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0764      1.00000
      2      -9.7644      1.00000
      3      -7.7405      1.00000
      4      -4.9352      1.00000
      5      -1.6367      1.00000
      6       2.3212      1.00289
      7       4.7874     -0.00000
      8       6.7785     -0.00000
      9       6.9690     -0.00000
     10      10.9773      0.00000
     11      11.0824      0.00000
     12      11.9625      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0764      1.00000
      2      -9.7644      1.00000
      3      -7.7405      1.00000
      4      -4.9352      1.00000
      5      -1.6367      1.00000
      6       2.3212      1.00289
      7       4.7874     -0.00000
      8       6.7785     -0.00000
      9       6.9690     -0.00000
     10      10.9773      0.00000
     11      11.0824      0.00000
     12      11.9625      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1754      1.00000
      2      -8.8605      1.00000
      3      -6.8308      1.00000
      4      -4.0115      1.00000
      5      -0.7327      1.00000
      6       3.1671     -0.00946
      7       5.5197     -0.00000
      8       7.2158     -0.00000
      9       7.5944     -0.00000
     10       8.1123     -0.00000
     11       8.7192      0.00000
     12      10.4267      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1754      1.00000
      2      -8.8605      1.00000
      3      -6.8308      1.00000
      4      -4.0115      1.00000
      5      -0.7327      1.00000
      6       3.1671     -0.00946
      7       5.5197     -0.00000
      8       7.2158     -0.00000
      9       7.5944     -0.00000
     10       8.1123     -0.00000
     11       8.7192      0.00000
     12      10.4267      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1754      1.00000
      2      -8.8605      1.00000
      3      -6.8308      1.00000
      4      -4.0115      1.00000
      5      -0.7327      1.00000
      6       3.1671     -0.00946
      7       5.5197     -0.00000
      8       7.2158     -0.00000
      9       7.5944     -0.00000
     10       8.1123     -0.00000
     11       8.7192      0.00000
     12      10.4267      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6713      1.00000
      2      -7.3510      1.00000
      3      -5.3135      1.00000
      4      -2.4871      1.00000
      5       0.7235      1.00000
      6       3.2520     -0.00202
      7       4.4921     -0.00000
      8       5.0059     -0.00000
      9       6.4694     -0.00000
     10       6.9600     -0.00000
     11       8.8111      0.00000
     12      10.6465      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6713      1.00000
      2      -7.3510      1.00000
      3      -5.3135      1.00000
      4      -2.4871      1.00000
      5       0.7235      1.00000
      6       3.2520     -0.00202
      7       4.4921     -0.00000
      8       5.0059     -0.00000
      9       6.4694     -0.00000
     10       6.9600     -0.00000
     11       8.8111      0.00000
     12      10.6626      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6713      1.00000
      2      -7.3510      1.00000
      3      -5.3135      1.00000
      4      -2.4871      1.00000
      5       0.7235      1.00000
      6       3.2520     -0.00202
      7       4.4921     -0.00000
      8       5.0059     -0.00000
      9       6.4694     -0.00000
     10       6.9600     -0.00000
     11       8.8110      0.00000
     12      10.6111      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5582      1.00000
      2      -5.2314      1.00000
      3      -3.2002      1.00000
      4      -0.7689      1.00000
      5      -0.2353      1.00000
      6       1.0217      1.00000
      7       2.8525      0.20577
      8       3.0852     -0.02586
      9       5.5519     -0.00000
     10       6.5405     -0.00000
     11       8.2933      0.00000
     12       9.9740      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5582      1.00000
      2      -5.2314      1.00000
      3      -3.2002      1.00000
      4      -0.7689      1.00000
      5      -0.2353      1.00000
      6       1.0217      1.00000
      7       2.8525      0.20577
      8       3.0852     -0.02586
      9       5.5519     -0.00000
     10       6.5405     -0.00000
     11       8.2933      0.00000
     12       9.9767      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5582      1.00000
      2      -5.2314      1.00000
      3      -3.2002      1.00000
      4      -0.7689      1.00000
      5      -0.2353      1.00000
      6       1.0217      1.00000
      7       2.8525      0.20577
      8       3.0852     -0.02586
      9       5.5519     -0.00000
     10       6.5405     -0.00000
     11       8.2933      0.00000
     12       9.9223      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8526      1.00000
      2      -3.8154      1.00000
      3      -2.5596      1.00000
      4      -2.5116      1.00000
      5      -0.8142      1.00000
      6       0.0458      1.00000
      7       2.3800      1.00833
      8       2.6544      0.92609
      9       5.2603     -0.00000
     10       5.6668     -0.00000
     11       8.4671      0.00000
     12       9.7140      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8526      1.00000
      2      -3.8154      1.00000
      3      -2.5596      1.00000
      4      -2.5116      1.00000
      5      -0.8142      1.00000
      6       0.0458      1.00000
      7       2.3800      1.00833
      8       2.6544      0.92609
      9       5.2603     -0.00000
     10       5.6668     -0.00000
     11       8.4671      0.00000
     12       9.6517      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8526      1.00000
      2      -3.8154      1.00000
      3      -2.5596      1.00000
      4      -2.5116      1.00000
      5      -0.8142      1.00000
      6       0.0458      1.00000
      7       2.3800      1.00833
      8       2.6544      0.92609
      9       5.2603     -0.00000
     10       5.6668     -0.00000
     11       8.4671      0.00000
     12       9.5482      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4758      1.00000
      2      -9.1620      1.00000
      3      -7.1341      1.00000
      4      -4.3188      1.00000
      5      -1.0328      1.00000
      6       2.8957      0.08455
      7       5.2882     -0.00000
      8       7.2566     -0.00000
      9       7.4229     -0.00000
     10       9.9162      0.00000
     11       9.9271      0.00000
     12      10.8437      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4758      1.00000
      2      -9.1620      1.00000
      3      -7.1341      1.00000
      4      -4.3188      1.00000
      5      -1.0328      1.00000
      6       2.8957      0.08455
      7       5.2882     -0.00000
      8       7.2566     -0.00000
      9       7.4229     -0.00000
     10       9.9161      0.00000
     11       9.9271      0.00000
     12      10.8263      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4758      1.00000
      2      -9.1620      1.00000
      3      -7.1341      1.00000
      4      -4.3188      1.00000
      5      -1.0328      1.00000
      6       2.8957      0.08455
      7       5.2882     -0.00000
      8       7.2566     -0.00000
      9       7.4229     -0.00000
     10       9.9161      0.00000
     11       9.9271      0.00000
     12      10.8275      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2734      1.00000
      2      -7.9554      1.00000
      3      -5.9204      1.00000
      4      -3.0927      1.00000
      5       0.1586      1.00000
      6       3.9008     -0.00000
      7       5.5938     -0.00000
      8       6.4370     -0.00000
      9       6.8843     -0.00000
     10       7.9966     -0.00000
     11       8.4569      0.00000
     12       8.5832      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2734      1.00000
      2      -7.9554      1.00000
      3      -5.9204      1.00000
      4      -3.0927      1.00000
      5       0.1586      1.00000
      6       3.9008     -0.00000
      7       5.5938     -0.00000
      8       6.4370     -0.00000
      9       6.8843     -0.00000
     10       7.9966     -0.00000
     11       8.4569      0.00000
     12       8.5832      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2734      1.00000
      2      -7.9554      1.00000
      3      -5.9204      1.00000
      4      -3.0927      1.00000
      5       0.1586      1.00000
      6       3.9008     -0.00000
      7       5.5938     -0.00000
      8       6.4370     -0.00000
      9       6.8843     -0.00000
     10       7.9966     -0.00000
     11       8.4569      0.00000
     12       8.5832      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2734      1.00000
      2      -7.9554      1.00000
      3      -5.9204      1.00000
      4      -3.0927      1.00000
      5       0.1586      1.00000
      6       3.9008     -0.00000
      7       5.5938     -0.00000
      8       6.4370     -0.00000
      9       6.8843     -0.00000
     10       7.9966     -0.00000
     11       8.4569      0.00000
     12       8.5832      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2734      1.00000
      2      -7.9554      1.00000
      3      -5.9204      1.00000
      4      -3.0927      1.00000
      5       0.1586      1.00000
      6       3.9008     -0.00000
      7       5.5938     -0.00000
      8       6.4370     -0.00000
      9       6.8843     -0.00000
     10       7.9966     -0.00000
     11       8.4569      0.00000
     12       8.5832      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2734      1.00000
      2      -7.9554      1.00000
      3      -5.9204      1.00000
      4      -3.0927      1.00000
      5       0.1586      1.00000
      6       3.9008     -0.00000
      7       5.5938     -0.00000
      8       6.4370     -0.00000
      9       6.8843     -0.00000
     10       7.9966     -0.00000
     11       8.4569      0.00000
     12       8.5832      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.1408      1.00000
      3      -4.1011      1.00000
      4      -1.2995      1.00000
      5       1.3391      1.00000
      6       2.1492      1.00004
      7       3.0834     -0.02633
      8       4.8927     -0.00000
      9       5.6504     -0.00000
     10       7.0776     -0.00000
     11       7.4693     -0.00000
     12       8.3460      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.1408      1.00000
      3      -4.1011      1.00000
      4      -1.2995      1.00000
      5       1.3391      1.00000
      6       2.1492      1.00004
      7       3.0834     -0.02633
      8       4.8927     -0.00000
      9       5.6504     -0.00000
     10       7.0776     -0.00000
     11       7.4693     -0.00000
     12       8.3460      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.1408      1.00000
      3      -4.1011      1.00000
      4      -1.2995      1.00000
      5       1.3391      1.00000
      6       2.1492      1.00004
      7       3.0834     -0.02632
      8       4.8927     -0.00000
      9       5.6504     -0.00000
     10       7.0776     -0.00000
     11       7.4693     -0.00000
     12       8.3460      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.1408      1.00000
      3      -4.1011      1.00000
      4      -1.2995      1.00000
      5       1.3391      1.00000
      6       2.1492      1.00004
      7       3.0834     -0.02633
      8       4.8927     -0.00000
      9       5.6504     -0.00000
     10       7.0776     -0.00000
     11       7.4693     -0.00000
     12       8.3460      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.1408      1.00000
      3      -4.1011      1.00000
      4      -1.2995      1.00000
      5       1.3391      1.00000
      6       2.1492      1.00004
      7       3.0834     -0.02632
      8       4.8927     -0.00000
      9       5.6504     -0.00000
     10       7.0776     -0.00000
     11       7.4693     -0.00000
     12       8.3460      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.1408      1.00000
      3      -4.1011      1.00000
      4      -1.2995      1.00000
      5       1.3391      1.00000
      6       2.1492      1.00004
      7       3.0834     -0.02633
      8       4.8927     -0.00000
      9       5.6504     -0.00000
     10       7.0776     -0.00000
     11       7.4693     -0.00000
     12       8.3460      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0442      1.00000
      2      -3.7206      1.00000
      3      -2.0347      1.00000
      4      -1.7681      1.00000
      5      -0.6745      1.00000
      6       1.1007      1.00000
      7       1.7379      1.00000
      8       4.1358     -0.00000
      9       4.3557     -0.00000
     10       6.5532     -0.00000
     11       7.0527     -0.00000
     12       7.8129     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0442      1.00000
      2      -3.7206      1.00000
      3      -2.0347      1.00000
      4      -1.7681      1.00000
      5      -0.6745      1.00000
      6       1.1007      1.00000
      7       1.7379      1.00000
      8       4.1358     -0.00000
      9       4.3557     -0.00000
     10       6.5532     -0.00000
     11       7.0527     -0.00000
     12       7.8129     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0442      1.00000
      2      -3.7206      1.00000
      3      -2.0347      1.00000
      4      -1.7681      1.00000
      5      -0.6745      1.00000
      6       1.1007      1.00000
      7       1.7379      1.00000
      8       4.1358     -0.00000
      9       4.3557     -0.00000
     10       6.5532     -0.00000
     11       7.0527     -0.00000
     12       7.8129     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0442      1.00000
      2      -3.7206      1.00000
      3      -2.0347      1.00000
      4      -1.7681      1.00000
      5      -0.6745      1.00000
      6       1.1007      1.00000
      7       1.7379      1.00000
      8       4.1358     -0.00000
      9       4.3557     -0.00000
     10       6.5532     -0.00000
     11       7.0527     -0.00000
     12       7.8129     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0442      1.00000
      2      -3.7206      1.00000
      3      -2.0347      1.00000
      4      -1.7681      1.00000
      5      -0.6745      1.00000
      6       1.1007      1.00000
      7       1.7379      1.00000
      8       4.1358     -0.00000
      9       4.3557     -0.00000
     10       6.5532     -0.00000
     11       7.0527     -0.00000
     12       7.8129     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0442      1.00000
      2      -3.7206      1.00000
      3      -2.0347      1.00000
      4      -1.7681      1.00000
      5      -0.6745      1.00000
      6       1.1007      1.00000
      7       1.7379      1.00000
      8       4.1358     -0.00000
      9       4.3557     -0.00000
     10       6.5532     -0.00000
     11       7.0527     -0.00000
     12       7.8129     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7668      1.00000
      2      -6.4440      1.00000
      3      -4.4033      1.00000
      4      -1.5816      1.00000
      5       1.5701      1.00000
      6       3.9823     -0.00000
      7       4.2232     -0.00000
      8       5.2533     -0.00000
      9       5.4574     -0.00000
     10       5.9981     -0.00000
     11       7.0970     -0.00000
     12       7.4206     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7668      1.00000
      2      -6.4440      1.00000
      3      -4.4033      1.00000
      4      -1.5816      1.00000
      5       1.5701      1.00000
      6       3.9823     -0.00000
      7       4.2232     -0.00000
      8       5.2533     -0.00000
      9       5.4574     -0.00000
     10       5.9981     -0.00000
     11       7.0970     -0.00000
     12       7.4206     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7668      1.00000
      2      -6.4440      1.00000
      3      -4.4033      1.00000
      4      -1.5816      1.00000
      5       1.5701      1.00000
      6       3.9823     -0.00000
      7       4.2232     -0.00000
      8       5.2533     -0.00000
      9       5.4574     -0.00000
     10       5.9981     -0.00000
     11       7.0970     -0.00000
     12       7.4206     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.3248      1.00000
      3      -2.3004      1.00000
      4       0.0984      1.00000
      5       0.6429      1.00000
      6       1.8545      1.00000
      7       3.1305     -0.01588
      8       3.6511     -0.00000
      9       4.0164     -0.00000
     10       4.7866     -0.00000
     11       6.3651     -0.00000
     12       6.9155     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.3248      1.00000
      3      -2.3004      1.00000
      4       0.0984      1.00000
      5       0.6429      1.00000
      6       1.8545      1.00000
      7       3.1305     -0.01588
      8       3.6511     -0.00000
      9       4.0164     -0.00000
     10       4.7866     -0.00000
     11       6.3651     -0.00000
     12       6.9155     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.3248      1.00000
      3      -2.3004      1.00000
      4       0.0984      1.00000
      5       0.6429      1.00000
      6       1.8545      1.00000
      7       3.1305     -0.01588
      8       3.6511     -0.00000
      9       4.0164     -0.00000
     10       4.7866     -0.00000
     11       6.3651     -0.00000
     12       6.9155     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.3248      1.00000
      3      -2.3004      1.00000
      4       0.0984      1.00000
      5       0.6429      1.00000
      6       1.8545      1.00000
      7       3.1305     -0.01588
      8       3.6511     -0.00000
      9       4.0164     -0.00000
     10       4.7866     -0.00000
     11       6.3651     -0.00000
     12       6.9155     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.3248      1.00000
      3      -2.3004      1.00000
      4       0.0984      1.00000
      5       0.6429      1.00000
      6       1.8545      1.00000
      7       3.1305     -0.01588
      8       3.6511     -0.00000
      9       4.0164     -0.00000
     10       4.7866     -0.00000
     11       6.3651     -0.00000
     12       6.9155     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.3248      1.00000
      3      -2.3004      1.00000
      4       0.0984      1.00000
      5       0.6429      1.00000
      6       1.8545      1.00000
      7       3.1305     -0.01588
      8       3.6511     -0.00000
      9       4.0164     -0.00000
     10       4.7866     -0.00000
     11       6.3651     -0.00000
     12       6.9155     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9496      1.00000
      2      -2.9038      1.00000
      3      -1.6554      1.00000
      4      -1.6319      1.00000
      5       0.0441      1.00000
      6       0.9238      1.00000
      7       2.6809      0.86169
      8       2.9725     -0.02235
      9       3.8547     -0.00000
     10       4.7375     -0.00000
     11       6.1531     -0.00000
     12       6.4786     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9496      1.00000
      2      -2.9038      1.00000
      3      -1.6554      1.00000
      4      -1.6319      1.00000
      5       0.0441      1.00000
      6       0.9238      1.00000
      7       2.6809      0.86169
      8       2.9725     -0.02235
      9       3.8547     -0.00000
     10       4.7375     -0.00000
     11       6.1531     -0.00000
     12       6.4786     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9496      1.00000
      2      -2.9038      1.00000
      3      -1.6554      1.00000
      4      -1.6319      1.00000
      5       0.0441      1.00000
      6       0.9238      1.00000
      7       2.6809      0.86169
      8       2.9725     -0.02235
      9       3.8547     -0.00000
     10       4.7375     -0.00000
     11       6.1531     -0.00000
     12       6.4786     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2274      1.00000
      2      -1.9232      1.00000
      3      -0.2709      1.00000
      4      -0.2253      1.00000
      5      -0.0813      1.00000
      6       0.9118      1.00000
      7       1.2267      1.00000
      8       2.4520      1.02190
      9       3.6875     -0.00000
     10       3.8243     -0.00000
     11       5.9821     -0.00000
     12       6.1881     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2274      1.00000
      2      -1.9232      1.00000
      3      -0.2709      1.00000
      4      -0.2253      1.00000
      5      -0.0813      1.00000
      6       0.9118      1.00000
      7       1.2267      1.00000
      8       2.4520      1.02190
      9       3.6875     -0.00000
     10       3.8243     -0.00000
     11       5.9814     -0.00000
     12       6.1840     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2274      1.00000
      2      -1.9232      1.00000
      3      -0.2709      1.00000
      4      -0.2253      1.00000
      5      -0.0813      1.00000
      6       0.9118      1.00000
      7       1.2267      1.00000
      8       2.4520      1.02190
      9       3.6875     -0.00000
     10       3.8243     -0.00000
     11       5.9811     -0.00000
     12       6.1882     -0.00000
 Fermi energy:         2.7774749146

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3766      1.00000
      2     -10.0655      1.00000
      3      -8.0436      1.00000
      4      -5.2444      1.00000
      5      -1.9402      1.00000
      6       2.0210      1.00000
      7       4.5313     -0.00000
      8       6.5292     -0.00000
      9       6.7259     -0.00000
     10      10.8439      0.00000
     11      10.8671      0.00000
     12      15.5529      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0764      1.00000
      2      -9.7644      1.00000
      3      -7.7405      1.00000
      4      -4.9353      1.00000
      5      -1.6367      1.00000
      6       2.3212      1.00289
      7       4.7874     -0.00000
      8       6.7785     -0.00000
      9       6.9690     -0.00000
     10      10.9773      0.00000
     11      11.0824      0.00000
     12      11.9625      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0764      1.00000
      2      -9.7644      1.00000
      3      -7.7405      1.00000
      4      -4.9353      1.00000
      5      -1.6367      1.00000
      6       2.3212      1.00289
      7       4.7874     -0.00000
      8       6.7785     -0.00000
      9       6.9690     -0.00000
     10      10.9773      0.00000
     11      11.0824      0.00000
     12      11.9625      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0764      1.00000
      2      -9.7644      1.00000
      3      -7.7405      1.00000
      4      -4.9353      1.00000
      5      -1.6367      1.00000
      6       2.3212      1.00289
      7       4.7874     -0.00000
      8       6.7785     -0.00000
      9       6.9690     -0.00000
     10      10.9773      0.00000
     11      11.0824      0.00000
     12      11.9625      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1754      1.00000
      2      -8.8605      1.00000
      3      -6.8308      1.00000
      4      -4.0115      1.00000
      5      -0.7327      1.00000
      6       3.1671     -0.00946
      7       5.5197     -0.00000
      8       7.2158     -0.00000
      9       7.5944     -0.00000
     10       8.1123     -0.00000
     11       8.7192      0.00000
     12      10.4267      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1754      1.00000
      2      -8.8605      1.00000
      3      -6.8308      1.00000
      4      -4.0115      1.00000
      5      -0.7327      1.00000
      6       3.1671     -0.00946
      7       5.5197     -0.00000
      8       7.2158     -0.00000
      9       7.5944     -0.00000
     10       8.1123     -0.00000
     11       8.7192      0.00000
     12      10.4267      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1754      1.00000
      2      -8.8605      1.00000
      3      -6.8308      1.00000
      4      -4.0115      1.00000
      5      -0.7327      1.00000
      6       3.1671     -0.00946
      7       5.5197     -0.00000
      8       7.2158     -0.00000
      9       7.5944     -0.00000
     10       8.1123     -0.00000
     11       8.7192      0.00000
     12      10.4267      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6713      1.00000
      2      -7.3510      1.00000
      3      -5.3135      1.00000
      4      -2.4871      1.00000
      5       0.7235      1.00000
      6       3.2520     -0.00202
      7       4.4921     -0.00000
      8       5.0059     -0.00000
      9       6.4694     -0.00000
     10       6.9600     -0.00000
     11       8.8087      0.00000
     12       9.9705      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6713      1.00000
      2      -7.3510      1.00000
      3      -5.3135      1.00000
      4      -2.4871      1.00000
      5       0.7235      1.00000
      6       3.2520     -0.00202
      7       4.4921     -0.00000
      8       5.0059     -0.00000
      9       6.4694     -0.00000
     10       6.9600     -0.00000
     11       8.8092      0.00000
     12      10.0970      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6713      1.00000
      2      -7.3510      1.00000
      3      -5.3135      1.00000
      4      -2.4871      1.00000
      5       0.7235      1.00000
      6       3.2520     -0.00202
      7       4.4921     -0.00000
      8       5.0059     -0.00000
      9       6.4694     -0.00000
     10       6.9600     -0.00000
     11       8.8106      0.00000
     12      10.3930      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5582      1.00000
      2      -5.2314      1.00000
      3      -3.2002      1.00000
      4      -0.7689      1.00000
      5      -0.2353      1.00000
      6       1.0217      1.00000
      7       2.8525      0.20578
      8       3.0852     -0.02586
      9       5.5519     -0.00000
     10       6.5405     -0.00000
     11       8.2933      0.00000
     12       9.7863      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5582      1.00000
      2      -5.2314      1.00000
      3      -3.2002      1.00000
      4      -0.7689      1.00000
      5      -0.2353      1.00000
      6       1.0217      1.00000
      7       2.8525      0.20578
      8       3.0852     -0.02586
      9       5.5519     -0.00000
     10       6.5405     -0.00000
     11       8.2933      0.00000
     12       9.8937      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5582      1.00000
      2      -5.2314      1.00000
      3      -3.2002      1.00000
      4      -0.7689      1.00000
      5      -0.2353      1.00000
      6       1.0217      1.00000
      7       2.8525      0.20579
      8       3.0852     -0.02586
      9       5.5519     -0.00000
     10       6.5405     -0.00000
     11       8.2933      0.00000
     12       9.8399      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8526      1.00000
      2      -3.8154      1.00000
      3      -2.5596      1.00000
      4      -2.5116      1.00000
      5      -0.8142      1.00000
      6       0.0458      1.00000
      7       2.3800      1.00833
      8       2.6544      0.92609
      9       5.2603     -0.00000
     10       5.6668     -0.00000
     11       8.4671      0.00000
     12       9.0106      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8526      1.00000
      2      -3.8154      1.00000
      3      -2.5596      1.00000
      4      -2.5116      1.00000
      5      -0.8142      1.00000
      6       0.0458      1.00000
      7       2.3800      1.00833
      8       2.6544      0.92609
      9       5.2603     -0.00000
     10       5.6668     -0.00000
     11       8.4671      0.00000
     12       9.6237      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8526      1.00000
      2      -3.8154      1.00000
      3      -2.5596      1.00000
      4      -2.5116      1.00000
      5      -0.8142      1.00000
      6       0.0458      1.00000
      7       2.3800      1.00833
      8       2.6544      0.92609
      9       5.2603     -0.00000
     10       5.6668     -0.00000
     11       8.4671      0.00000
     12       9.5260      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4758      1.00000
      2      -9.1620      1.00000
      3      -7.1341      1.00000
      4      -4.3188      1.00000
      5      -1.0328      1.00000
      6       2.8957      0.08455
      7       5.2882     -0.00000
      8       7.2566     -0.00000
      9       7.4229     -0.00000
     10       9.9161      0.00000
     11       9.9271      0.00000
     12      10.8194      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4758      1.00000
      2      -9.1620      1.00000
      3      -7.1341      1.00000
      4      -4.3188      1.00000
      5      -1.0328      1.00000
      6       2.8957      0.08455
      7       5.2882     -0.00000
      8       7.2566     -0.00000
      9       7.4229     -0.00000
     10       9.9162      0.00000
     11       9.9270      0.00000
     12      10.8086      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4758      1.00000
      2      -9.1620      1.00000
      3      -7.1341      1.00000
      4      -4.3188      1.00000
      5      -1.0328      1.00000
      6       2.8957      0.08455
      7       5.2882     -0.00000
      8       7.2566     -0.00000
      9       7.4229     -0.00000
     10       9.9162      0.00000
     11       9.9270      0.00000
     12      10.8133      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2734      1.00000
      2      -7.9554      1.00000
      3      -5.9204      1.00000
      4      -3.0927      1.00000
      5       0.1586      1.00000
      6       3.9008     -0.00000
      7       5.5938     -0.00000
      8       6.4370     -0.00000
      9       6.8843     -0.00000
     10       7.9966     -0.00000
     11       8.4610      0.00000
     12       8.7811      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2734      1.00000
      2      -7.9554      1.00000
      3      -5.9204      1.00000
      4      -3.0927      1.00000
      5       0.1586      1.00000
      6       3.9008     -0.00000
      7       5.5938     -0.00000
      8       6.4370     -0.00000
      9       6.8843     -0.00000
     10       7.9966     -0.00000
     11       8.4610      0.00000
     12       8.7811      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2734      1.00000
      2      -7.9554      1.00000
      3      -5.9204      1.00000
      4      -3.0927      1.00000
      5       0.1586      1.00000
      6       3.9008     -0.00000
      7       5.5938     -0.00000
      8       6.4370     -0.00000
      9       6.8843     -0.00000
     10       7.9966     -0.00000
     11       8.4610      0.00000
     12       8.7811      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2734      1.00000
      2      -7.9554      1.00000
      3      -5.9204      1.00000
      4      -3.0927      1.00000
      5       0.1586      1.00000
      6       3.9008     -0.00000
      7       5.5938     -0.00000
      8       6.4370     -0.00000
      9       6.8843     -0.00000
     10       7.9966     -0.00000
     11       8.4610      0.00000
     12       8.7811      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2734      1.00000
      2      -7.9554      1.00000
      3      -5.9204      1.00000
      4      -3.0927      1.00000
      5       0.1586      1.00000
      6       3.9008     -0.00000
      7       5.5938     -0.00000
      8       6.4370     -0.00000
      9       6.8843     -0.00000
     10       7.9966     -0.00000
     11       8.4610      0.00000
     12       8.7811      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2734      1.00000
      2      -7.9554      1.00000
      3      -5.9204      1.00000
      4      -3.0927      1.00000
      5       0.1586      1.00000
      6       3.9008     -0.00000
      7       5.5938     -0.00000
      8       6.4370     -0.00000
      9       6.8843     -0.00000
     10       7.9966     -0.00000
     11       8.4610      0.00000
     12       8.7811      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.1408      1.00000
      3      -4.1011      1.00000
      4      -1.2995      1.00000
      5       1.3391      1.00000
      6       2.1492      1.00004
      7       3.0834     -0.02633
      8       4.8927     -0.00000
      9       5.6504     -0.00000
     10       7.0776     -0.00000
     11       7.4693     -0.00000
     12       8.3453      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.1408      1.00000
      3      -4.1011      1.00000
      4      -1.2995      1.00000
      5       1.3391      1.00000
      6       2.1492      1.00004
      7       3.0834     -0.02633
      8       4.8927     -0.00000
      9       5.6504     -0.00000
     10       7.0776     -0.00000
     11       7.4693     -0.00000
     12       8.3453      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.1408      1.00000
      3      -4.1011      1.00000
      4      -1.2995      1.00000
      5       1.3391      1.00000
      6       2.1492      1.00004
      7       3.0834     -0.02633
      8       4.8927     -0.00000
      9       5.6504     -0.00000
     10       7.0776     -0.00000
     11       7.4693     -0.00000
     12       8.3453      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.1408      1.00000
      3      -4.1011      1.00000
      4      -1.2995      1.00000
      5       1.3391      1.00000
      6       2.1492      1.00004
      7       3.0834     -0.02633
      8       4.8927     -0.00000
      9       5.6504     -0.00000
     10       7.0776     -0.00000
     11       7.4693     -0.00000
     12       8.3453      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.1408      1.00000
      3      -4.1011      1.00000
      4      -1.2995      1.00000
      5       1.3391      1.00000
      6       2.1492      1.00004
      7       3.0834     -0.02633
      8       4.8927     -0.00000
      9       5.6504     -0.00000
     10       7.0776     -0.00000
     11       7.4693     -0.00000
     12       8.3453      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -6.1408      1.00000
      3      -4.1011      1.00000
      4      -1.2995      1.00000
      5       1.3391      1.00000
      6       2.1492      1.00004
      7       3.0834     -0.02633
      8       4.8927     -0.00000
      9       5.6504     -0.00000
     10       7.0776     -0.00000
     11       7.4693     -0.00000
     12       8.3453      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0442      1.00000
      2      -3.7206      1.00000
      3      -2.0347      1.00000
      4      -1.7681      1.00000
      5      -0.6745      1.00000
      6       1.1007      1.00000
      7       1.7379      1.00000
      8       4.1358     -0.00000
      9       4.3557     -0.00000
     10       6.5532     -0.00000
     11       7.0527     -0.00000
     12       7.8129     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0442      1.00000
      2      -3.7206      1.00000
      3      -2.0347      1.00000
      4      -1.7681      1.00000
      5      -0.6745      1.00000
      6       1.1007      1.00000
      7       1.7379      1.00000
      8       4.1358     -0.00000
      9       4.3557     -0.00000
     10       6.5532     -0.00000
     11       7.0527     -0.00000
     12       7.8129     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0442      1.00000
      2      -3.7206      1.00000
      3      -2.0347      1.00000
      4      -1.7681      1.00000
      5      -0.6745      1.00000
      6       1.1007      1.00000
      7       1.7379      1.00000
      8       4.1358     -0.00000
      9       4.3557     -0.00000
     10       6.5532     -0.00000
     11       7.0527     -0.00000
     12       7.8129     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0442      1.00000
      2      -3.7206      1.00000
      3      -2.0347      1.00000
      4      -1.7681      1.00000
      5      -0.6745      1.00000
      6       1.1007      1.00000
      7       1.7379      1.00000
      8       4.1358     -0.00000
      9       4.3557     -0.00000
     10       6.5532     -0.00000
     11       7.0527     -0.00000
     12       7.8129     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0442      1.00000
      2      -3.7206      1.00000
      3      -2.0347      1.00000
      4      -1.7681      1.00000
      5      -0.6745      1.00000
      6       1.1007      1.00000
      7       1.7379      1.00000
      8       4.1358     -0.00000
      9       4.3557     -0.00000
     10       6.5532     -0.00000
     11       7.0527     -0.00000
     12       7.8129     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0442      1.00000
      2      -3.7206      1.00000
      3      -2.0347      1.00000
      4      -1.7681      1.00000
      5      -0.6745      1.00000
      6       1.1007      1.00000
      7       1.7379      1.00000
      8       4.1358     -0.00000
      9       4.3557     -0.00000
     10       6.5532     -0.00000
     11       7.0527     -0.00000
     12       7.8129     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7668      1.00000
      2      -6.4440      1.00000
      3      -4.4033      1.00000
      4      -1.5816      1.00000
      5       1.5701      1.00000
      6       3.9823     -0.00000
      7       4.2232     -0.00000
      8       5.2533     -0.00000
      9       5.4574     -0.00000
     10       5.9981     -0.00000
     11       7.0970     -0.00000
     12       7.4206     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7668      1.00000
      2      -6.4440      1.00000
      3      -4.4033      1.00000
      4      -1.5816      1.00000
      5       1.5701      1.00000
      6       3.9823     -0.00000
      7       4.2232     -0.00000
      8       5.2533     -0.00000
      9       5.4574     -0.00000
     10       5.9981     -0.00000
     11       7.0970     -0.00000
     12       7.4206     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7668      1.00000
      2      -6.4440      1.00000
      3      -4.4033      1.00000
      4      -1.5816      1.00000
      5       1.5701      1.00000
      6       3.9823     -0.00000
      7       4.2232     -0.00000
      8       5.2533     -0.00000
      9       5.4574     -0.00000
     10       5.9981     -0.00000
     11       7.0970     -0.00000
     12       7.4206     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.3248      1.00000
      3      -2.3004      1.00000
      4       0.0984      1.00000
      5       0.6429      1.00000
      6       1.8545      1.00000
      7       3.1305     -0.01588
      8       3.6511     -0.00000
      9       4.0164     -0.00000
     10       4.7866     -0.00000
     11       6.3651     -0.00000
     12       6.9155     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.3248      1.00000
      3      -2.3004      1.00000
      4       0.0984      1.00000
      5       0.6429      1.00000
      6       1.8545      1.00000
      7       3.1305     -0.01588
      8       3.6511     -0.00000
      9       4.0164     -0.00000
     10       4.7866     -0.00000
     11       6.3651     -0.00000
     12       6.9155     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.3248      1.00000
      3      -2.3004      1.00000
      4       0.0984      1.00000
      5       0.6429      1.00000
      6       1.8545      1.00000
      7       3.1305     -0.01588
      8       3.6511     -0.00000
      9       4.0164     -0.00000
     10       4.7866     -0.00000
     11       6.3651     -0.00000
     12       6.9155     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.3248      1.00000
      3      -2.3004      1.00000
      4       0.0984      1.00000
      5       0.6429      1.00000
      6       1.8545      1.00000
      7       3.1305     -0.01588
      8       3.6511     -0.00000
      9       4.0164     -0.00000
     10       4.7866     -0.00000
     11       6.3651     -0.00000
     12       6.9155     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.3248      1.00000
      3      -2.3004      1.00000
      4       0.0984      1.00000
      5       0.6429      1.00000
      6       1.8545      1.00000
      7       3.1305     -0.01588
      8       3.6511     -0.00000
      9       4.0164     -0.00000
     10       4.7866     -0.00000
     11       6.3651     -0.00000
     12       6.9155     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.3248      1.00000
      3      -2.3004      1.00000
      4       0.0984      1.00000
      5       0.6429      1.00000
      6       1.8545      1.00000
      7       3.1305     -0.01588
      8       3.6511     -0.00000
      9       4.0164     -0.00000
     10       4.7866     -0.00000
     11       6.3651     -0.00000
     12       6.9155     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9496      1.00000
      2      -2.9038      1.00000
      3      -1.6554      1.00000
      4      -1.6319      1.00000
      5       0.0441      1.00000
      6       0.9238      1.00000
      7       2.6809      0.86170
      8       2.9725     -0.02235
      9       3.8547     -0.00000
     10       4.7375     -0.00000
     11       6.1531     -0.00000
     12       6.4786     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9496      1.00000
      2      -2.9038      1.00000
      3      -1.6554      1.00000
      4      -1.6319      1.00000
      5       0.0441      1.00000
      6       0.9238      1.00000
      7       2.6809      0.86169
      8       2.9725     -0.02235
      9       3.8547     -0.00000
     10       4.7375     -0.00000
     11       6.1531     -0.00000
     12       6.4786     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9496      1.00000
      2      -2.9038      1.00000
      3      -1.6554      1.00000
      4      -1.6319      1.00000
      5       0.0441      1.00000
      6       0.9238      1.00000
      7       2.6809      0.86168
      8       2.9725     -0.02235
      9       3.8547     -0.00000
     10       4.7375     -0.00000
     11       6.1531     -0.00000
     12       6.4786     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2274      1.00000
      2      -1.9232      1.00000
      3      -0.2709      1.00000
      4      -0.2253      1.00000
      5      -0.0813      1.00000
      6       0.9118      1.00000
      7       1.2267      1.00000
      8       2.4520      1.02190
      9       3.6875     -0.00000
     10       3.8243     -0.00000
     11       5.9816     -0.00000
     12       6.1891     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2274      1.00000
      2      -1.9232      1.00000
      3      -0.2709      1.00000
      4      -0.2253      1.00000
      5      -0.0813      1.00000
      6       0.9118      1.00000
      7       1.2267      1.00000
      8       2.4520      1.02190
      9       3.6875     -0.00000
     10       3.8243     -0.00000
     11       5.9816     -0.00000
     12       6.1895     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2274      1.00000
      2      -1.9232      1.00000
      3      -0.2709      1.00000
      4      -0.2253      1.00000
      5      -0.0813      1.00000
      6       0.9118      1.00000
      7       1.2267      1.00000
      8       2.4520      1.02190
      9       3.6875     -0.00000
     10       3.8243     -0.00000
     11       5.9815     -0.00000
     12       6.1902     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.008   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880   0.000   0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.471   0.000   0.000  15.783   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.008   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880   0.000   0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.471   0.000   0.000  15.783   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.401 -62.165  -0.000  -0.140  -0.000   0.000  -0.012   0.000
-62.165  33.201   0.000   0.065   0.000  -0.000   0.008  -0.000
 -0.000   0.000   2.098   0.000  -0.000  -0.325  -0.000   0.000
 -0.140   0.065   0.000   1.661   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.098   0.000  -0.000  -0.325
  0.000  -0.000  -0.325  -0.000   0.000   0.051   0.000  -0.000
 -0.012   0.008  -0.000  -0.255  -0.000   0.000   0.039   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
  0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    113.4242: real time    114.3340
    FORNL :  cpu time      0.3447: real time      0.3500
    FORCOR:  cpu time      1.8782: real time      1.8896
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.401E-05 -.295E-05 0.156E+03   0.411E-13 0.248E-13 -.155E+03   0.380E-05 0.291E-05 -.109E+01
   -.353E-06 -.393E-05 0.516E+02   -.134E-12 -.726E-13 -.519E+02   0.791E-06 0.268E-05 0.497E+00
   -.201E-04 0.450E-05 -.522E+02   0.137E-12 0.758E-13 0.524E+02   0.205E-04 -.452E-05 -.398E+00
   0.207E-05 0.570E-05 -.155E+03   -.430E-13 -.232E-13 0.154E+03   0.649E-07 -.541E-05 0.986E+00
 -----------------------------------------------------------------------------------------------
   -.234E-04 0.379E-05 0.300E-02   0.721E-15 0.484E-14 0.284E-13   0.252E-04 -.434E-05 -.141E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001      0.000000     -0.172821
      1.42873      0.82488      2.33311         0.000000     -0.000001      0.183271
      2.85746      1.64976      4.65525        -0.000001      0.000000     -0.132255
      0.00000      0.00000      7.00824         0.000001      0.000001      0.121805
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000001      0.001796


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97360619 eV

  energy  without entropy=      -10.97747221  energy(sigma->0) =      -10.97489486
 
 d Force = 0.3338503E-02[ 0.254E-02, 0.414E-02]  d Energy = 0.3387066E-02-0.486E-04
 d Force = 0.8088768E+00[ 0.804E+00, 0.814E+00]  d Ewald  = 0.8088797E+00-0.294E-05


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


    POTLOK:  cpu time      1.8810: real time      1.8923


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.156E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.5577
 eigenvalue spectrum of G is  2.5577


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


    WAVPRE:  cpu time      0.0054: real time      0.0583
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0340: real time      0.0342
    POTLOK:  cpu time      1.8807: real time      1.8925
    EDDIAG:  cpu time    154.5488: real time    155.9619
    CHARGE:  cpu time      0.1538: real time      0.1553
 writing wavefunctions
     LOOP+:  cpu time   2302.7777: real time   2323.7423


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


    POTLOK:  cpu time      0.6429: real time      0.6498
    SETDIJ:  cpu time      1.2240: real time      1.2297
    TRIAL :  cpu time    154.2575: real time    155.6439
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1551: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.2863: real time    157.6876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1121879E-01  (-0.8860396E-02)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0018657 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33942630
  -Hartree energ DENC   =      -507.72416971
  -exchange      EXHF   =        26.47825998
  -V(xc)+E(xc)   XCENC  =       -66.89513640
  PAW double counting   =     81490.33154321   -81409.56558375
  entropy T*S    EENTRO =         0.00307247
  eigenvalues    EBANDS =       -33.83962163
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96238030 eV

  energy without entropy =      -10.96545277  energy(sigma->0) =      -10.96340446
  exchange ACFDT corr.  =         0.00009159  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6484
    SETDIJ:  cpu time      1.2211: real time      1.2268
    TRIAL :  cpu time    154.2116: real time    155.6030
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1543: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    156.2324: real time    157.6367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6686112E-02  (-0.5708088E-02)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0018355 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33942630
  -Hartree energ DENC   =      -506.96851103
  -exchange      EXHF   =        26.47135510
  -V(xc)+E(xc)   XCENC  =       -66.89764049
  PAW double counting   =     81488.50048608   -81407.73429334
  entropy T*S    EENTRO =         0.00279822
  eigenvalues    EBANDS =       -34.59239465
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96906641 eV

  energy without entropy =      -10.97186463  energy(sigma->0) =      -10.96999915
  exchange ACFDT corr.  =        -0.00006007  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6478
    SETDIJ:  cpu time      1.2265: real time      1.2323
    TRIAL :  cpu time    154.1867: real time    155.5907
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1554: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    156.2132: real time    157.6302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3746869E-02  (-0.2014754E-02)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0018312 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33942630
  -Hartree energ DENC   =      -506.38008756
  -exchange      EXHF   =        26.46552566
  -V(xc)+E(xc)   XCENC  =       -66.89982148
  PAW double counting   =     81483.76775159   -81403.00138557
  entropy T*S    EENTRO =         0.00278405
  eigenvalues    EBANDS =       -35.17645359
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97281328 eV

  energy without entropy =      -10.97559734  energy(sigma->0) =      -10.97374130
  exchange ACFDT corr.  =        -0.00022714  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6481
    SETDIJ:  cpu time      1.2298: real time      1.2353
    TRIAL :  cpu time    154.3005: real time    155.7026
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1549: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.3301: real time    157.7450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151530E-02  (-0.9392332E-03)
 number of electron      12.0000000 magnetization      -0.0000012
 augmentation part       -0.0018419 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33942630
  -Hartree energ DENC   =      -506.29682172
  -exchange      EXHF   =        26.46421649
  -V(xc)+E(xc)   XCENC  =       -66.90048200
  PAW double counting   =     81475.70797613   -81394.94170292
  entropy T*S    EENTRO =         0.00288504
  eigenvalues    EBANDS =       -35.25879429
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97396481 eV

  energy without entropy =      -10.97684986  energy(sigma->0) =      -10.97492649
  exchange ACFDT corr.  =        -0.00025803  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6489
    SETDIJ:  cpu time      1.2301: real time      1.2356
    TRIAL :  cpu time    154.0934: real time    155.4819
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1551: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.1242: real time    157.5256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6723653E-03  (-0.7238880E-03)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0018536 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33942630
  -Hartree energ DENC   =      -506.46969484
  -exchange      EXHF   =        26.46574955
  -V(xc)+E(xc)   XCENC  =       -66.90011758
  PAW double counting   =     81473.51806558   -81392.75203129
  entropy T*S    EENTRO =         0.00296863
  eigenvalues    EBANDS =       -35.08835309
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97463718 eV

  energy without entropy =      -10.97760581  energy(sigma->0) =      -10.97562672
  exchange ACFDT corr.  =        -0.00021753  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6478
    SETDIJ:  cpu time      1.2366: real time      1.2424
    TRIAL :  cpu time    154.2126: real time    155.6010
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1549: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.2487: real time    157.6502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5256118E-03  (-0.4065210E-03)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0018600 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33942630
  -Hartree energ DENC   =      -506.61202684
  -exchange      EXHF   =        26.46765014
  -V(xc)+E(xc)   XCENC  =       -66.89954752
  PAW double counting   =     81482.78265585   -81402.01685429
  entropy T*S    EENTRO =         0.00300890
  eigenvalues    EBANDS =       -34.94886822
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97516279 eV

  energy without entropy =      -10.97817169  energy(sigma->0) =      -10.97616576
  exchange ACFDT corr.  =        -0.00017128  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6488
    SETDIJ:  cpu time      1.2328: real time      1.2383
    TRIAL :  cpu time    154.2181: real time    155.6041
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1541: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time    156.2505: real time    157.6495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2890819E-03  (-0.1906962E-03)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0018586 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33942630
  -Hartree energ DENC   =      -506.64990097
  -exchange      EXHF   =        26.46884547
  -V(xc)+E(xc)   XCENC  =       -66.89917030
  PAW double counting   =     81501.18744612   -81420.42179247
  entropy T*S    EENTRO =         0.00303128
  eigenvalues    EBANDS =       -34.91274807
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97545187 eV

  energy without entropy =      -10.97848315  energy(sigma->0) =      -10.97646230
  exchange ACFDT corr.  =        -0.00014614  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6481
    SETDIJ:  cpu time      1.2343: real time      1.2398
    TRIAL :  cpu time    154.5835: real time    155.9809
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1544: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    156.6173: real time    158.0274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1290756E-03  (-0.1039022E-03)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0018493 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33942630
  -Hartree energ DENC   =      -506.64135008
  -exchange      EXHF   =        26.46933766
  -V(xc)+E(xc)   XCENC  =       -66.89901064
  PAW double counting   =     81524.54298671   -81443.77738128
  entropy T*S    EENTRO =         0.00305713
  eigenvalues    EBANDS =       -34.92205405
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97558095 eV

  energy without entropy =      -10.97863808  energy(sigma->0) =      -10.97659999
  exchange ACFDT corr.  =        -0.00013177  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2350: real time      1.2406
    TRIAL :  cpu time    154.1632: real time    155.5568
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1545: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.1984: real time    157.6053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8119477E-04  (-0.7790497E-04)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0018347 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33942630
  -Hartree energ DENC   =      -506.64097843
  -exchange      EXHF   =        26.46937292
  -V(xc)+E(xc)   XCENC  =       -66.89899879
  PAW double counting   =     81549.84087289   -81469.07522039
  entropy T*S    EENTRO =         0.00308656
  eigenvalues    EBANDS =       -34.92262692
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97566214 eV

  energy without entropy =      -10.97874871  energy(sigma->0) =      -10.97669100
  exchange ACFDT corr.  =        -0.00011802  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2366: real time      1.2423
    TRIAL :  cpu time    154.4809: real time    155.8869
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1553: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    156.5185: real time    157.9377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6006518E-04  (-0.4521618E-04)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0018196 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33942630
  -Hartree energ DENC   =      -506.65159157
  -exchange      EXHF   =        26.46916297
  -V(xc)+E(xc)   XCENC  =       -66.89906706
  PAW double counting   =     81575.67216620   -81494.90650555
  entropy T*S    EENTRO =         0.00310799
  eigenvalues    EBANDS =       -34.91183323
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97572221 eV

  energy without entropy =      -10.97883020  energy(sigma->0) =      -10.97675820
  exchange ACFDT corr.  =        -0.00010405  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2352: real time      1.2413
    TRIAL :  cpu time    154.3171: real time    155.7146
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1549: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.3525: real time    157.7632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3380812E-04  (-0.2231930E-04)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0018069 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33942630
  -Hartree energ DENC   =      -506.65212127
  -exchange      EXHF   =        26.46887387
  -V(xc)+E(xc)   XCENC  =       -66.89916282
  PAW double counting   =     81600.28819831   -81519.52247219
  entropy T*S    EENTRO =         0.00311619
  eigenvalues    EBANDS =       -34.91103935
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97575602 eV

  energy without entropy =      -10.97887220  energy(sigma->0) =      -10.97679474
  exchange ACFDT corr.  =        -0.00009438  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6489
    SETDIJ:  cpu time      1.2367: real time      1.2427
    TRIAL :  cpu time    154.6303: real time    156.0248
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1544: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    156.6671: real time    158.0751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1672497E-04  (-0.1210360E-04)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0017976 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33942630
  -Hartree energ DENC   =      -506.63780149
  -exchange      EXHF   =        26.46865447
  -V(xc)+E(xc)   XCENC  =       -66.89923624
  PAW double counting   =     81622.23984327   -81541.47407480
  entropy T*S    EENTRO =         0.00311853
  eigenvalues    EBANDS =       -34.92513359
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97577274 eV

  energy without entropy =      -10.97889127  energy(sigma->0) =      -10.97681225
  exchange ACFDT corr.  =        -0.00009082  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2378: real time      1.2434
    TRIAL :  cpu time    154.1661: real time    155.5375
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.3251: real time    155.7130
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    310.5291: real time    313.3010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9434239E-05  (-0.6617178E-05)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0017908 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.33942630
  -Hartree energ DENC   =      -506.62388590
  -exchange      EXHF   =        26.46864815
  -V(xc)+E(xc)   XCENC  =       -66.89926117
  PAW double counting   =     81640.59581208   -81559.83004091
  entropy T*S    EENTRO =         0.00312392
  eigenvalues    EBANDS =       -34.93896881
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97578217 eV

  energy without entropy =      -10.97890610  energy(sigma->0) =      -10.97682348
  exchange ACFDT corr.  =        -0.00008966  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0892


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4689       2 -70.3787       3 -70.3949       4 -70.4948
 
 
 
 E-fermi :   2.7744     XC(G=0):  -4.7822     alpha+bet : -8.1680

 Fermi energy:         2.7744088719

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3717      1.00000
      2     -10.0142      1.00000
      3      -8.0565      1.00000
      4      -5.2468      1.00000
      5      -1.9397      1.00000
      6       2.0168      1.00000
      7       4.5140     -0.00000
      8       6.5275     -0.00000
      9       6.7061     -0.00000
     10      10.8369      0.00000
     11      10.8605      0.00000
     12      15.5364      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0715      1.00000
      2      -9.7130      1.00000
      3      -7.7534      1.00000
      4      -4.9377      1.00000
      5      -1.6363      1.00000
      6       2.3170      1.00286
      7       4.7704     -0.00000
      8       6.7766     -0.00000
      9       6.9497     -0.00000
     10      10.9702      0.00000
     11      11.0769      0.00000
     12      11.9670      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0715      1.00000
      2      -9.7130      1.00000
      3      -7.7534      1.00000
      4      -4.9377      1.00000
      5      -1.6363      1.00000
      6       2.3170      1.00286
      7       4.7704     -0.00000
      8       6.7766     -0.00000
      9       6.9497     -0.00000
     10      10.9702      0.00000
     11      11.0769      0.00000
     12      11.9670      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0715      1.00000
      2      -9.7130      1.00000
      3      -7.7534      1.00000
      4      -4.9377      1.00000
      5      -1.6363      1.00000
      6       2.3170      1.00286
      7       4.7704     -0.00000
      8       6.7766     -0.00000
      9       6.9497     -0.00000
     10      10.9702      0.00000
     11      11.0769      0.00000
     12      11.9670      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1706      1.00000
      2      -8.8087      1.00000
      3      -6.8437      1.00000
      4      -4.0140      1.00000
      5      -0.7322      1.00000
      6       3.1628     -0.00954
      7       5.5044     -0.00000
      8       7.2133     -0.00000
      9       7.5882     -0.00000
     10       8.1010     -0.00000
     11       8.7672      0.00000
     12      10.4161      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1706      1.00000
      2      -8.8087      1.00000
      3      -6.8437      1.00000
      4      -4.0140      1.00000
      5      -0.7322      1.00000
      6       3.1629     -0.00954
      7       5.5044     -0.00000
      8       7.2133     -0.00000
      9       7.5882     -0.00000
     10       8.1010     -0.00000
     11       8.7672      0.00000
     12      10.4161      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1706      1.00000
      2      -8.8087      1.00000
      3      -6.8437      1.00000
      4      -4.0140      1.00000
      5      -0.7322      1.00000
      6       3.1629     -0.00954
      7       5.5044     -0.00000
      8       7.2133     -0.00000
      9       7.5882     -0.00000
     10       8.1010     -0.00000
     11       8.7672      0.00000
     12      10.4161      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6668      1.00000
      2      -7.2987      1.00000
      3      -5.3264      1.00000
      4      -2.4895      1.00000
      5       0.7247      1.00000
      6       3.2529     -0.00181
      7       4.5212     -0.00000
      8       5.0255     -0.00000
      9       6.4530     -0.00000
     10       6.9474     -0.00000
     11       8.7896      0.00000
     12      10.5412      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6668      1.00000
      2      -7.2987      1.00000
      3      -5.3264      1.00000
      4      -2.4895      1.00000
      5       0.7247      1.00000
      6       3.2529     -0.00181
      7       4.5212     -0.00000
      8       5.0255     -0.00000
      9       6.4530     -0.00000
     10       6.9474     -0.00000
     11       8.7896      0.00000
     12      10.5995      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6668      1.00000
      2      -7.2987      1.00000
      3      -5.3264      1.00000
      4      -2.4895      1.00000
      5       0.7247      1.00000
      6       3.2529     -0.00181
      7       4.5212     -0.00000
      8       5.0255     -0.00000
      9       6.4530     -0.00000
     10       6.9474     -0.00000
     11       8.7864      0.00000
     12      10.4534      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5541      1.00000
      2      -5.1782      1.00000
      3      -3.2125      1.00000
      4      -0.7698      1.00000
      5      -0.2249      1.00000
      6       1.0631      1.00000
      7       2.8545      0.18731
      8       3.0719     -0.02795
      9       5.5505     -0.00000
     10       6.5363     -0.00000
     11       8.2845      0.00000
     12       9.9680      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5541      1.00000
      2      -5.1782      1.00000
      3      -3.2125      1.00000
      4      -0.7698      1.00000
      5      -0.2249      1.00000
      6       1.0631      1.00000
      7       2.8545      0.18731
      8       3.0719     -0.02795
      9       5.5505     -0.00000
     10       6.5363     -0.00000
     11       8.2845      0.00000
     12       9.9787      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5541      1.00000
      2      -5.1782      1.00000
      3      -3.2125      1.00000
      4      -0.7698      1.00000
      5      -0.2249      1.00000
      6       1.0631      1.00000
      7       2.8545      0.18730
      8       3.0719     -0.02795
      9       5.5505     -0.00000
     10       6.5363     -0.00000
     11       8.2846      0.00000
     12       9.8397      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -3.8178      1.00000
      3      -2.5056      1.00000
      4      -2.4590      1.00000
      5      -0.8234      1.00000
      6       0.0293      1.00000
      7       2.3803      1.00886
      8       2.6489      0.92897
      9       5.2627     -0.00000
     10       5.6657     -0.00000
     11       8.4589      0.00000
     12       9.6973      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -3.8178      1.00000
      3      -2.5056      1.00000
      4      -2.4590      1.00000
      5      -0.8234      1.00000
      6       0.0293      1.00000
      7       2.3803      1.00886
      8       2.6489      0.92897
      9       5.2627     -0.00000
     10       5.6657     -0.00000
     11       8.4589      0.00000
     12       9.6205      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -3.8178      1.00000
      3      -2.5056      1.00000
      4      -2.4590      1.00000
      5      -0.8234      1.00000
      6       0.0293      1.00000
      7       2.3803      1.00886
      8       2.6489      0.92897
      9       5.2627     -0.00000
     10       5.6658     -0.00000
     11       8.4589      0.00000
     12       9.4920      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4710      1.00000
      2      -9.1103      1.00000
      3      -7.1470      1.00000
      4      -4.3213      1.00000
      5      -1.0324      1.00000
      6       2.8915      0.08584
      7       5.2718     -0.00000
      8       7.2541     -0.00000
      9       7.4060     -0.00000
     10       9.9070      0.00000
     11       9.9354      0.00000
     12      10.8858      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4710      1.00000
      2      -9.1103      1.00000
      3      -7.1470      1.00000
      4      -4.3213      1.00000
      5      -1.0324      1.00000
      6       2.8915      0.08583
      7       5.2718     -0.00000
      8       7.2541     -0.00000
      9       7.4060     -0.00000
     10       9.9070      0.00000
     11       9.9351      0.00000
     12      10.8792      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4710      1.00000
      2      -9.1103      1.00000
      3      -7.1470      1.00000
      4      -4.3213      1.00000
      5      -1.0324      1.00000
      6       2.8915      0.08583
      7       5.2718     -0.00000
      8       7.2541     -0.00000
      9       7.4060     -0.00000
     10       9.9070      0.00000
     11       9.9351      0.00000
     12      10.8817      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2688      1.00000
      2      -7.9033      1.00000
      3      -5.9334      1.00000
      4      -3.0952      1.00000
      5       0.1592      1.00000
      6       3.8969     -0.00000
      7       5.5976     -0.00000
      8       6.4204     -0.00000
      9       6.9321     -0.00000
     10       7.9949     -0.00000
     11       8.4135      0.00000
     12       8.5509      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2688      1.00000
      2      -7.9033      1.00000
      3      -5.9334      1.00000
      4      -3.0952      1.00000
      5       0.1592      1.00000
      6       3.8969     -0.00000
      7       5.5976     -0.00000
      8       6.4204     -0.00000
      9       6.9321     -0.00000
     10       7.9949     -0.00000
     11       8.4135      0.00000
     12       8.5509      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2688      1.00000
      2      -7.9033      1.00000
      3      -5.9334      1.00000
      4      -3.0952      1.00000
      5       0.1592      1.00000
      6       3.8969     -0.00000
      7       5.5976     -0.00000
      8       6.4204     -0.00000
      9       6.9321     -0.00000
     10       7.9949     -0.00000
     11       8.4135      0.00000
     12       8.5509      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2688      1.00000
      2      -7.9033      1.00000
      3      -5.9334      1.00000
      4      -3.0952      1.00000
      5       0.1592      1.00000
      6       3.8969     -0.00000
      7       5.5976     -0.00000
      8       6.4204     -0.00000
      9       6.9321     -0.00000
     10       7.9949     -0.00000
     11       8.4135      0.00000
     12       8.5509      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2688      1.00000
      2      -7.9033      1.00000
      3      -5.9334      1.00000
      4      -3.0952      1.00000
      5       0.1592      1.00000
      6       3.8969     -0.00000
      7       5.5976     -0.00000
      8       6.4204     -0.00000
      9       6.9321     -0.00000
     10       7.9949     -0.00000
     11       8.4135      0.00000
     12       8.5509      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2688      1.00000
      2      -7.9033      1.00000
      3      -5.9334      1.00000
      4      -3.0952      1.00000
      5       0.1592      1.00000
      6       3.8969     -0.00000
      7       5.5976     -0.00000
      8       6.4204     -0.00000
      9       6.9321     -0.00000
     10       7.9949     -0.00000
     11       8.4135      0.00000
     12       8.5509      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4607      1.00000
      2      -6.0880      1.00000
      3      -4.1139      1.00000
      4      -1.3015      1.00000
      5       1.3444      1.00000
      6       2.1511      1.00005
      7       3.1311     -0.01485
      8       4.8795     -0.00000
      9       5.6475     -0.00000
     10       7.0799     -0.00000
     11       7.4726     -0.00000
     12       8.2979      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4607      1.00000
      2      -6.0880      1.00000
      3      -4.1139      1.00000
      4      -1.3015      1.00000
      5       1.3444      1.00000
      6       2.1511      1.00005
      7       3.1311     -0.01485
      8       4.8795     -0.00000
      9       5.6475     -0.00000
     10       7.0799     -0.00000
     11       7.4726     -0.00000
     12       8.2979      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4607      1.00000
      2      -6.0880      1.00000
      3      -4.1139      1.00000
      4      -1.3015      1.00000
      5       1.3444      1.00000
      6       2.1511      1.00005
      7       3.1311     -0.01485
      8       4.8795     -0.00000
      9       5.6475     -0.00000
     10       7.0799     -0.00000
     11       7.4726     -0.00000
     12       8.2979      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4607      1.00000
      2      -6.0880      1.00000
      3      -4.1139      1.00000
      4      -1.3015      1.00000
      5       1.3444      1.00000
      6       2.1511      1.00005
      7       3.1311     -0.01485
      8       4.8795     -0.00000
      9       5.6475     -0.00000
     10       7.0799     -0.00000
     11       7.4726     -0.00000
     12       8.2979      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4607      1.00000
      2      -6.0880      1.00000
      3      -4.1139      1.00000
      4      -1.3015      1.00000
      5       1.3444      1.00000
      6       2.1511      1.00005
      7       3.1311     -0.01484
      8       4.8795     -0.00000
      9       5.6475     -0.00000
     10       7.0799     -0.00000
     11       7.4726     -0.00000
     12       8.2979      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4607      1.00000
      2      -6.0880      1.00000
      3      -4.1139      1.00000
      4      -1.3015      1.00000
      5       1.3444      1.00000
      6       2.1511      1.00005
      7       3.1311     -0.01485
      8       4.8795     -0.00000
      9       5.6475     -0.00000
     10       7.0799     -0.00000
     11       7.4726     -0.00000
     12       8.2979      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0405      1.00000
      2      -3.6670      1.00000
      3      -2.0325      1.00000
      4      -1.7746      1.00000
      5      -0.6277      1.00000
      6       1.0927      1.00000
      7       1.7316      1.00000
      8       4.1288     -0.00000
      9       4.3614     -0.00000
     10       6.5567     -0.00000
     11       7.0558     -0.00000
     12       7.8286     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0405      1.00000
      2      -3.6670      1.00000
      3      -2.0325      1.00000
      4      -1.7746      1.00000
      5      -0.6277      1.00000
      6       1.0927      1.00000
      7       1.7316      1.00000
      8       4.1288     -0.00000
      9       4.3614     -0.00000
     10       6.5567     -0.00000
     11       7.0558     -0.00000
     12       7.8286     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0405      1.00000
      2      -3.6670      1.00000
      3      -2.0325      1.00000
      4      -1.7746      1.00000
      5      -0.6277      1.00000
      6       1.0927      1.00000
      7       1.7316      1.00000
      8       4.1288     -0.00000
      9       4.3614     -0.00000
     10       6.5567     -0.00000
     11       7.0558     -0.00000
     12       7.8286     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0405      1.00000
      2      -3.6670      1.00000
      3      -2.0325      1.00000
      4      -1.7746      1.00000
      5      -0.6277      1.00000
      6       1.0927      1.00000
      7       1.7316      1.00000
      8       4.1288     -0.00000
      9       4.3614     -0.00000
     10       6.5567     -0.00000
     11       7.0558     -0.00000
     12       7.8286     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0405      1.00000
      2      -3.6670      1.00000
      3      -2.0325      1.00000
      4      -1.7746      1.00000
      5      -0.6277      1.00000
      6       1.0927      1.00000
      7       1.7316      1.00000
      8       4.1288     -0.00000
      9       4.3614     -0.00000
     10       6.5567     -0.00000
     11       7.0558     -0.00000
     12       7.8286     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0405      1.00000
      2      -3.6670      1.00000
      3      -2.0325      1.00000
      4      -1.7746      1.00000
      5      -0.6277      1.00000
      6       1.0927      1.00000
      7       1.7316      1.00000
      8       4.1288     -0.00000
      9       4.3614     -0.00000
     10       6.5567     -0.00000
     11       7.0558     -0.00000
     12       7.8286     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7625      1.00000
      2      -6.3913      1.00000
      3      -4.4163      1.00000
      4      -1.5838      1.00000
      5       1.5718      1.00000
      6       3.9789     -0.00000
      7       4.2302     -0.00000
      8       5.2885     -0.00000
      9       5.5035     -0.00000
     10       6.0145     -0.00000
     11       7.0878     -0.00000
     12       7.3991     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7625      1.00000
      2      -6.3913      1.00000
      3      -4.4163      1.00000
      4      -1.5838      1.00000
      5       1.5718      1.00000
      6       3.9789     -0.00000
      7       4.2302     -0.00000
      8       5.2885     -0.00000
      9       5.5035     -0.00000
     10       6.0145     -0.00000
     11       7.0878     -0.00000
     12       7.3991     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7625      1.00000
      2      -6.3913      1.00000
      3      -4.4163      1.00000
      4      -1.5838      1.00000
      5       1.5718      1.00000
      6       3.9788     -0.00000
      7       4.2302     -0.00000
      8       5.2885     -0.00000
      9       5.5035     -0.00000
     10       6.0145     -0.00000
     11       7.0878     -0.00000
     12       7.3991     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.2714      1.00000
      3      -2.3126      1.00000
      4       0.0974      1.00000
      5       0.6539      1.00000
      6       1.8936      1.00000
      7       3.1401     -0.01319
      8       3.6492     -0.00000
      9       4.0124     -0.00000
     10       4.8253     -0.00000
     11       6.3598     -0.00000
     12       6.9063     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.2714      1.00000
      3      -2.3126      1.00000
      4       0.0974      1.00000
      5       0.6539      1.00000
      6       1.8936      1.00000
      7       3.1401     -0.01319
      8       3.6492     -0.00000
      9       4.0124     -0.00000
     10       4.8253     -0.00000
     11       6.3598     -0.00000
     12       6.9063     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.2714      1.00000
      3      -2.3126      1.00000
      4       0.0974      1.00000
      5       0.6539      1.00000
      6       1.8936      1.00000
      7       3.1401     -0.01319
      8       3.6492     -0.00000
      9       4.0124     -0.00000
     10       4.8253     -0.00000
     11       6.3598     -0.00000
     12       6.9063     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.2714      1.00000
      3      -2.3126      1.00000
      4       0.0974      1.00000
      5       0.6539      1.00000
      6       1.8936      1.00000
      7       3.1401     -0.01319
      8       3.6492     -0.00000
      9       4.0124     -0.00000
     10       4.8253     -0.00000
     11       6.3598     -0.00000
     12       6.9063     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.2714      1.00000
      3      -2.3126      1.00000
      4       0.0974      1.00000
      5       0.6539      1.00000
      6       1.8936      1.00000
      7       3.1401     -0.01319
      8       3.6492     -0.00000
      9       4.0124     -0.00000
     10       4.8253     -0.00000
     11       6.3598     -0.00000
     12       6.9063     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.2714      1.00000
      3      -2.3126      1.00000
      4       0.0974      1.00000
      5       0.6539      1.00000
      6       1.8936      1.00000
      7       3.1401     -0.01319
      8       3.6492     -0.00000
      9       4.0124     -0.00000
     10       4.8253     -0.00000
     11       6.3598     -0.00000
     12       6.9063     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9411      1.00000
      2      -2.9064      1.00000
      3      -1.6062      1.00000
      4      -1.5741      1.00000
      5       0.0353      1.00000
      6       0.9080      1.00000
      7       2.6769      0.86034
      8       2.9872     -0.03077
      9       3.8581     -0.00000
     10       4.7699     -0.00000
     11       6.1580     -0.00000
     12       6.4586     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9411      1.00000
      2      -2.9064      1.00000
      3      -1.6062      1.00000
      4      -1.5741      1.00000
      5       0.0353      1.00000
      6       0.9080      1.00000
      7       2.6769      0.86035
      8       2.9872     -0.03077
      9       3.8581     -0.00000
     10       4.7699     -0.00000
     11       6.1580     -0.00000
     12       6.4586     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9411      1.00000
      2      -2.9064      1.00000
      3      -1.6062      1.00000
      4      -1.5741      1.00000
      5       0.0353      1.00000
      6       0.9080      1.00000
      7       2.6769      0.86035
      8       2.9872     -0.03077
      9       3.8581     -0.00000
     10       4.7699     -0.00000
     11       6.1581     -0.00000
     12       6.4586     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2240      1.00000
      2      -1.8696      1.00000
      3      -0.2624      1.00000
      4      -0.2297      1.00000
      5      -0.0832      1.00000
      6       0.9679      1.00000
      7       1.2651      1.00000
      8       2.4433      1.02078
      9       3.6851     -0.00000
     10       3.8079     -0.00000
     11       5.9796     -0.00000
     12       6.1948     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2240      1.00000
      2      -1.8696      1.00000
      3      -0.2624      1.00000
      4      -0.2297      1.00000
      5      -0.0833      1.00000
      6       0.9679      1.00000
      7       1.2651      1.00000
      8       2.4433      1.02078
      9       3.6851     -0.00000
     10       3.8079     -0.00000
     11       5.9782     -0.00000
     12       6.1912     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2240      1.00000
      2      -1.8696      1.00000
      3      -0.2624      1.00000
      4      -0.2297      1.00000
      5      -0.0833      1.00000
      6       0.9679      1.00000
      7       1.2651      1.00000
      8       2.4433      1.02078
      9       3.6851     -0.00000
     10       3.8079     -0.00000
     11       5.9771     -0.00000
     12       6.1948     -0.00000
 Fermi energy:         2.7744088719

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3717      1.00000
      2     -10.0142      1.00000
      3      -8.0565      1.00000
      4      -5.2468      1.00000
      5      -1.9397      1.00000
      6       2.0168      1.00000
      7       4.5140     -0.00000
      8       6.5275     -0.00000
      9       6.7061     -0.00000
     10      10.8369      0.00000
     11      10.8604      0.00000
     12      15.5663      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0715      1.00000
      2      -9.7130      1.00000
      3      -7.7534      1.00000
      4      -4.9377      1.00000
      5      -1.6363      1.00000
      6       2.3170      1.00286
      7       4.7704     -0.00000
      8       6.7766     -0.00000
      9       6.9497     -0.00000
     10      10.9702      0.00000
     11      11.0768      0.00000
     12      11.9670      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0715      1.00000
      2      -9.7130      1.00000
      3      -7.7534      1.00000
      4      -4.9377      1.00000
      5      -1.6363      1.00000
      6       2.3170      1.00286
      7       4.7704     -0.00000
      8       6.7766     -0.00000
      9       6.9497     -0.00000
     10      10.9702      0.00000
     11      11.0768      0.00000
     12      11.9670      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0715      1.00000
      2      -9.7130      1.00000
      3      -7.7534      1.00000
      4      -4.9377      1.00000
      5      -1.6363      1.00000
      6       2.3170      1.00286
      7       4.7704     -0.00000
      8       6.7766     -0.00000
      9       6.9497     -0.00000
     10      10.9702      0.00000
     11      11.0768      0.00000
     12      11.9670      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1706      1.00000
      2      -8.8088      1.00000
      3      -6.8437      1.00000
      4      -4.0140      1.00000
      5      -0.7322      1.00000
      6       3.1629     -0.00954
      7       5.5044     -0.00000
      8       7.2133     -0.00000
      9       7.5882     -0.00000
     10       8.1010     -0.00000
     11       8.7672      0.00000
     12      10.4161      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1706      1.00000
      2      -8.8088      1.00000
      3      -6.8437      1.00000
      4      -4.0140      1.00000
      5      -0.7322      1.00000
      6       3.1629     -0.00954
      7       5.5044     -0.00000
      8       7.2133     -0.00000
      9       7.5882     -0.00000
     10       8.1010     -0.00000
     11       8.7672      0.00000
     12      10.4161      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1706      1.00000
      2      -8.8088      1.00000
      3      -6.8437      1.00000
      4      -4.0140      1.00000
      5      -0.7322      1.00000
      6       3.1629     -0.00954
      7       5.5044     -0.00000
      8       7.2133     -0.00000
      9       7.5882     -0.00000
     10       8.1010     -0.00000
     11       8.7672      0.00000
     12      10.4161      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6668      1.00000
      2      -7.2987      1.00000
      3      -5.3264      1.00000
      4      -2.4895      1.00000
      5       0.7247      1.00000
      6       3.2529     -0.00181
      7       4.5212     -0.00000
      8       5.0255     -0.00000
      9       6.4530     -0.00000
     10       6.9474     -0.00000
     11       8.7724      0.00000
     12       9.5523      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6668      1.00000
      2      -7.2987      1.00000
      3      -5.3264      1.00000
      4      -2.4895      1.00000
      5       0.7247      1.00000
      6       3.2529     -0.00181
      7       4.5212     -0.00000
      8       5.0255     -0.00000
      9       6.4530     -0.00000
     10       6.9474     -0.00000
     11       8.7712      0.00000
     12       9.7067      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6668      1.00000
      2      -7.2987      1.00000
      3      -5.3264      1.00000
      4      -2.4895      1.00000
      5       0.7247      1.00000
      6       3.2529     -0.00181
      7       4.5212     -0.00000
      8       5.0255     -0.00000
      9       6.4530     -0.00000
     10       6.9474     -0.00000
     11       8.7822      0.00000
     12      10.0513      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5541      1.00000
      2      -5.1782      1.00000
      3      -3.2125      1.00000
      4      -0.7698      1.00000
      5      -0.2249      1.00000
      6       1.0631      1.00000
      7       2.8545      0.18731
      8       3.0719     -0.02795
      9       5.5504     -0.00000
     10       6.5363     -0.00000
     11       8.2843      0.00000
     12       9.5784      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5541      1.00000
      2      -5.1782      1.00000
      3      -3.2125      1.00000
      4      -0.7698      1.00000
      5      -0.2249      1.00000
      6       1.0631      1.00000
      7       2.8545      0.18731
      8       3.0719     -0.02795
      9       5.5505     -0.00000
     10       6.5363     -0.00000
     11       8.2846      0.00000
     12       9.7757      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5541      1.00000
      2      -5.1782      1.00000
      3      -3.2125      1.00000
      4      -0.7698      1.00000
      5      -0.2249      1.00000
      6       1.0631      1.00000
      7       2.8545      0.18732
      8       3.0719     -0.02795
      9       5.5505     -0.00000
     10       6.5363     -0.00000
     11       8.2844      0.00000
     12       9.6696      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -3.8178      1.00000
      3      -2.5056      1.00000
      4      -2.4590      1.00000
      5      -0.8234      1.00000
      6       0.0293      1.00000
      7       2.3803      1.00886
      8       2.6489      0.92900
      9       5.2627     -0.00000
     10       5.6658     -0.00000
     11       8.4589      0.00000
     12       9.0110      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -3.8178      1.00000
      3      -2.5056      1.00000
      4      -2.4590      1.00000
      5      -0.8234      1.00000
      6       0.0293      1.00000
      7       2.3803      1.00886
      8       2.6489      0.92898
      9       5.2627     -0.00000
     10       5.6658     -0.00000
     11       8.4589      0.00000
     12       9.5840      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8439      1.00000
      2      -3.8178      1.00000
      3      -2.5056      1.00000
      4      -2.4590      1.00000
      5      -0.8234      1.00000
      6       0.0293      1.00000
      7       2.3803      1.00886
      8       2.6489      0.92898
      9       5.2627     -0.00000
     10       5.6658     -0.00000
     11       8.4589      0.00000
     12       9.4667      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4710      1.00000
      2      -9.1103      1.00000
      3      -7.1470      1.00000
      4      -4.3213      1.00000
      5      -1.0324      1.00000
      6       2.8915      0.08583
      7       5.2718     -0.00000
      8       7.2541     -0.00000
      9       7.4060     -0.00000
     10       9.9072      0.00000
     11       9.9350      0.00000
     12      10.8682      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4710      1.00000
      2      -9.1103      1.00000
      3      -7.1470      1.00000
      4      -4.3213      1.00000
      5      -1.0324      1.00000
      6       2.8915      0.08583
      7       5.2718     -0.00000
      8       7.2541     -0.00000
      9       7.4060     -0.00000
     10       9.9074      0.00000
     11       9.9348      0.00000
     12      10.8475      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4710      1.00000
      2      -9.1103      1.00000
      3      -7.1470      1.00000
      4      -4.3213      1.00000
      5      -1.0324      1.00000
      6       2.8915      0.08583
      7       5.2718     -0.00000
      8       7.2541     -0.00000
      9       7.4060     -0.00000
     10       9.9072      0.00000
     11       9.9350      0.00000
     12      10.8614      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2688      1.00000
      2      -7.9033      1.00000
      3      -5.9334      1.00000
      4      -3.0952      1.00000
      5       0.1592      1.00000
      6       3.8969     -0.00000
      7       5.5976     -0.00000
      8       6.4204     -0.00000
      9       6.9321     -0.00000
     10       7.9949     -0.00000
     11       8.4346      0.00000
     12       8.5696      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2688      1.00000
      2      -7.9033      1.00000
      3      -5.9334      1.00000
      4      -3.0952      1.00000
      5       0.1592      1.00000
      6       3.8969     -0.00000
      7       5.5976     -0.00000
      8       6.4204     -0.00000
      9       6.9321     -0.00000
     10       7.9949     -0.00000
     11       8.4346      0.00000
     12       8.5696      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2688      1.00000
      2      -7.9033      1.00000
      3      -5.9334      1.00000
      4      -3.0952      1.00000
      5       0.1592      1.00000
      6       3.8969     -0.00000
      7       5.5976     -0.00000
      8       6.4204     -0.00000
      9       6.9321     -0.00000
     10       7.9949     -0.00000
     11       8.4346      0.00000
     12       8.5696      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2688      1.00000
      2      -7.9033      1.00000
      3      -5.9334      1.00000
      4      -3.0952      1.00000
      5       0.1592      1.00000
      6       3.8969     -0.00000
      7       5.5976     -0.00000
      8       6.4204     -0.00000
      9       6.9321     -0.00000
     10       7.9949     -0.00000
     11       8.4346      0.00000
     12       8.5696      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2688      1.00000
      2      -7.9033      1.00000
      3      -5.9334      1.00000
      4      -3.0952      1.00000
      5       0.1592      1.00000
      6       3.8969     -0.00000
      7       5.5976     -0.00000
      8       6.4204     -0.00000
      9       6.9321     -0.00000
     10       7.9949     -0.00000
     11       8.4346      0.00000
     12       8.5696      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2688      1.00000
      2      -7.9033      1.00000
      3      -5.9334      1.00000
      4      -3.0952      1.00000
      5       0.1592      1.00000
      6       3.8969     -0.00000
      7       5.5976     -0.00000
      8       6.4204     -0.00000
      9       6.9321     -0.00000
     10       7.9949     -0.00000
     11       8.4346      0.00000
     12       8.5696      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4607      1.00000
      2      -6.0880      1.00000
      3      -4.1139      1.00000
      4      -1.3015      1.00000
      5       1.3444      1.00000
      6       2.1511      1.00005
      7       3.1311     -0.01485
      8       4.8795     -0.00000
      9       5.6475     -0.00000
     10       7.0799     -0.00000
     11       7.4726     -0.00000
     12       8.2972      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4607      1.00000
      2      -6.0880      1.00000
      3      -4.1139      1.00000
      4      -1.3015      1.00000
      5       1.3444      1.00000
      6       2.1511      1.00005
      7       3.1311     -0.01485
      8       4.8795     -0.00000
      9       5.6475     -0.00000
     10       7.0799     -0.00000
     11       7.4726     -0.00000
     12       8.2972      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4607      1.00000
      2      -6.0880      1.00000
      3      -4.1139      1.00000
      4      -1.3015      1.00000
      5       1.3444      1.00000
      6       2.1511      1.00005
      7       3.1311     -0.01485
      8       4.8795     -0.00000
      9       5.6475     -0.00000
     10       7.0799     -0.00000
     11       7.4726     -0.00000
     12       8.2972      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4607      1.00000
      2      -6.0880      1.00000
      3      -4.1139      1.00000
      4      -1.3015      1.00000
      5       1.3444      1.00000
      6       2.1511      1.00005
      7       3.1311     -0.01485
      8       4.8795     -0.00000
      9       5.6475     -0.00000
     10       7.0799     -0.00000
     11       7.4726     -0.00000
     12       8.2972      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4607      1.00000
      2      -6.0880      1.00000
      3      -4.1139      1.00000
      4      -1.3015      1.00000
      5       1.3444      1.00000
      6       2.1511      1.00005
      7       3.1311     -0.01485
      8       4.8795     -0.00000
      9       5.6475     -0.00000
     10       7.0799     -0.00000
     11       7.4726     -0.00000
     12       8.2972      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4607      1.00000
      2      -6.0880      1.00000
      3      -4.1139      1.00000
      4      -1.3015      1.00000
      5       1.3444      1.00000
      6       2.1511      1.00005
      7       3.1311     -0.01485
      8       4.8795     -0.00000
      9       5.6475     -0.00000
     10       7.0799     -0.00000
     11       7.4726     -0.00000
     12       8.2972      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0405      1.00000
      2      -3.6670      1.00000
      3      -2.0325      1.00000
      4      -1.7746      1.00000
      5      -0.6277      1.00000
      6       1.0927      1.00000
      7       1.7316      1.00000
      8       4.1288     -0.00000
      9       4.3614     -0.00000
     10       6.5567     -0.00000
     11       7.0558     -0.00000
     12       7.8286     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0405      1.00000
      2      -3.6670      1.00000
      3      -2.0325      1.00000
      4      -1.7746      1.00000
      5      -0.6277      1.00000
      6       1.0927      1.00000
      7       1.7316      1.00000
      8       4.1288     -0.00000
      9       4.3614     -0.00000
     10       6.5567     -0.00000
     11       7.0558     -0.00000
     12       7.8286     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0405      1.00000
      2      -3.6670      1.00000
      3      -2.0325      1.00000
      4      -1.7746      1.00000
      5      -0.6277      1.00000
      6       1.0927      1.00000
      7       1.7316      1.00000
      8       4.1288     -0.00000
      9       4.3614     -0.00000
     10       6.5567     -0.00000
     11       7.0558     -0.00000
     12       7.8286     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0405      1.00000
      2      -3.6670      1.00000
      3      -2.0325      1.00000
      4      -1.7746      1.00000
      5      -0.6277      1.00000
      6       1.0927      1.00000
      7       1.7316      1.00000
      8       4.1288     -0.00000
      9       4.3614     -0.00000
     10       6.5567     -0.00000
     11       7.0558     -0.00000
     12       7.8286     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0405      1.00000
      2      -3.6670      1.00000
      3      -2.0325      1.00000
      4      -1.7746      1.00000
      5      -0.6277      1.00000
      6       1.0927      1.00000
      7       1.7316      1.00000
      8       4.1288     -0.00000
      9       4.3614     -0.00000
     10       6.5567     -0.00000
     11       7.0558     -0.00000
     12       7.8286     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0405      1.00000
      2      -3.6670      1.00000
      3      -2.0325      1.00000
      4      -1.7746      1.00000
      5      -0.6277      1.00000
      6       1.0927      1.00000
      7       1.7316      1.00000
      8       4.1288     -0.00000
      9       4.3614     -0.00000
     10       6.5567     -0.00000
     11       7.0558     -0.00000
     12       7.8286     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7625      1.00000
      2      -6.3913      1.00000
      3      -4.4163      1.00000
      4      -1.5838      1.00000
      5       1.5718      1.00000
      6       3.9789     -0.00000
      7       4.2302     -0.00000
      8       5.2885     -0.00000
      9       5.5035     -0.00000
     10       6.0145     -0.00000
     11       7.0878     -0.00000
     12       7.3991     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7625      1.00000
      2      -6.3913      1.00000
      3      -4.4163      1.00000
      4      -1.5838      1.00000
      5       1.5718      1.00000
      6       3.9789     -0.00000
      7       4.2302     -0.00000
      8       5.2885     -0.00000
      9       5.5035     -0.00000
     10       6.0145     -0.00000
     11       7.0878     -0.00000
     12       7.3991     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7625      1.00000
      2      -6.3913      1.00000
      3      -4.4163      1.00000
      4      -1.5838      1.00000
      5       1.5718      1.00000
      6       3.9789     -0.00000
      7       4.2302     -0.00000
      8       5.2885     -0.00000
      9       5.5035     -0.00000
     10       6.0145     -0.00000
     11       7.0878     -0.00000
     12       7.3991     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.2714      1.00000
      3      -2.3126      1.00000
      4       0.0974      1.00000
      5       0.6539      1.00000
      6       1.8936      1.00000
      7       3.1401     -0.01319
      8       3.6492     -0.00000
      9       4.0124     -0.00000
     10       4.8253     -0.00000
     11       6.3598     -0.00000
     12       6.9063     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.2714      1.00000
      3      -2.3126      1.00000
      4       0.0974      1.00000
      5       0.6539      1.00000
      6       1.8936      1.00000
      7       3.1401     -0.01319
      8       3.6492     -0.00000
      9       4.0124     -0.00000
     10       4.8253     -0.00000
     11       6.3598     -0.00000
     12       6.9063     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.2714      1.00000
      3      -2.3126      1.00000
      4       0.0974      1.00000
      5       0.6539      1.00000
      6       1.8936      1.00000
      7       3.1401     -0.01319
      8       3.6492     -0.00000
      9       4.0124     -0.00000
     10       4.8253     -0.00000
     11       6.3598     -0.00000
     12       6.9063     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.2714      1.00000
      3      -2.3126      1.00000
      4       0.0974      1.00000
      5       0.6539      1.00000
      6       1.8936      1.00000
      7       3.1401     -0.01319
      8       3.6492     -0.00000
      9       4.0124     -0.00000
     10       4.8253     -0.00000
     11       6.3598     -0.00000
     12       6.9063     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.2714      1.00000
      3      -2.3126      1.00000
      4       0.0974      1.00000
      5       0.6539      1.00000
      6       1.8936      1.00000
      7       3.1401     -0.01319
      8       3.6492     -0.00000
      9       4.0124     -0.00000
     10       4.8253     -0.00000
     11       6.3598     -0.00000
     12       6.9063     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.2714      1.00000
      3      -2.3126      1.00000
      4       0.0974      1.00000
      5       0.6539      1.00000
      6       1.8936      1.00000
      7       3.1401     -0.01319
      8       3.6492     -0.00000
      9       4.0124     -0.00000
     10       4.8253     -0.00000
     11       6.3598     -0.00000
     12       6.9063     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9411      1.00000
      2      -2.9064      1.00000
      3      -1.6062      1.00000
      4      -1.5741      1.00000
      5       0.0353      1.00000
      6       0.9080      1.00000
      7       2.6769      0.86037
      8       2.9872     -0.03077
      9       3.8581     -0.00000
     10       4.7699     -0.00000
     11       6.1580     -0.00000
     12       6.4586     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9411      1.00000
      2      -2.9064      1.00000
      3      -1.6062      1.00000
      4      -1.5741      1.00000
      5       0.0353      1.00000
      6       0.9080      1.00000
      7       2.6769      0.86036
      8       2.9872     -0.03077
      9       3.8581     -0.00000
     10       4.7699     -0.00000
     11       6.1580     -0.00000
     12       6.4586     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9411      1.00000
      2      -2.9064      1.00000
      3      -1.6062      1.00000
      4      -1.5741      1.00000
      5       0.0353      1.00000
      6       0.9080      1.00000
      7       2.6769      0.86035
      8       2.9872     -0.03077
      9       3.8581     -0.00000
     10       4.7699     -0.00000
     11       6.1580     -0.00000
     12       6.4586     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2240      1.00000
      2      -1.8697      1.00000
      3      -0.2624      1.00000
      4      -0.2297      1.00000
      5      -0.0833      1.00000
      6       0.9679      1.00000
      7       1.2651      1.00000
      8       2.4433      1.02078
      9       3.6851     -0.00000
     10       3.8079     -0.00000
     11       5.9786     -0.00000
     12       6.1954     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2240      1.00000
      2      -1.8697      1.00000
      3      -0.2624      1.00000
      4      -0.2297      1.00000
      5      -0.0833      1.00000
      6       0.9679      1.00000
      7       1.2651      1.00000
      8       2.4433      1.02078
      9       3.6851     -0.00000
     10       3.8079     -0.00000
     11       5.9785     -0.00000
     12       6.1957     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2240      1.00000
      2      -1.8697      1.00000
      3      -0.2624      1.00000
      4      -0.2297      1.00000
      5      -0.0833      1.00000
      6       0.9679      1.00000
      7       1.2651      1.00000
      8       2.4433      1.02078
      9       3.6851     -0.00000
     10       3.8079     -0.00000
     11       5.9784     -0.00000
     12       6.1960     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.559   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.804  23.559   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879   0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003   0.000   1.880   0.000  -0.000   5.471   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471   0.000  -0.000  15.783   0.000
 -0.000  -0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.399 -62.167  -0.000  -0.147  -0.000   0.000  -0.011   0.000
-62.167  33.203   0.000   0.069   0.000  -0.000   0.007  -0.000
 -0.000   0.000   2.100   0.000  -0.000  -0.326  -0.000   0.000
 -0.147   0.069   0.000   1.661  -0.000  -0.000  -0.255  -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
 -0.011   0.007  -0.000  -0.255   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      0.0014: real time      0.0014
    FORHF :  cpu time    113.4076: real time    114.3111
    FORNL :  cpu time      0.3455: real time      0.3507
    FORCOR:  cpu time      1.8833: real time      1.8944
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.125E-05 -.315E-05 0.156E+03   0.413E-13 0.246E-13 -.155E+03   0.115E-05 0.312E-05 -.109E+01
   -.385E-05 -.851E-05 0.516E+02   -.140E-12 -.808E-13 -.519E+02   0.388E-05 0.679E-05 0.414E+00
   -.228E-04 0.339E-05 -.530E+02   0.139E-12 0.833E-13 0.532E+02   0.249E-04 -.369E-05 -.171E+00
   -.227E-06 0.793E-05 -.154E+03   -.398E-13 -.222E-13 0.154E+03   0.256E-05 -.704E-05 0.842E+00
 -----------------------------------------------------------------------------------------------
   -.289E-04 0.233E-06 0.135E-01   0.721E-15 0.484E-14 0.568E-13   0.325E-04 -.818E-06 -.953E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000002     -0.000000     -0.157180
      1.42873      0.82488      2.33311        -0.000001     -0.000001      0.115965
      2.85746      1.64976      4.63894         0.000001     -0.000000      0.014096
      0.00000      0.00000      7.02327         0.000002      0.000002      0.027120
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000001      0.004171


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97578217 eV

  energy  without entropy=      -10.97890610  energy(sigma->0) =      -10.97682348
 
 d Force = 0.2083228E-02[ 0.178E-03, 0.399E-02]  d Energy = 0.2175984E-02-0.928E-04
 d Force = 0.1453494E+01[ 0.144E+01, 0.147E+01]  d Ewald  = 0.1453504E+01-0.993E-05


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


    POTLOK:  cpu time      1.8813: real time      1.8927


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.451E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.6002
 eigenvalue spectrum of G is  2.6002


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


    WAVPRE:  cpu time      0.0054: real time      0.0563
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0338: real time      0.0340
    POTLOK:  cpu time      1.8793: real time      1.8919
    EDDIAG:  cpu time    154.1842: real time    155.5774
    CHARGE:  cpu time      0.1542: real time      0.1557
 writing wavefunctions
     LOOP+:  cpu time   2460.8688: real time   2483.3774


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


    POTLOK:  cpu time      0.6426: real time      0.6483
    SETDIJ:  cpu time      1.2374: real time      1.2430
    TRIAL :  cpu time    153.9615: real time    155.3463
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1552: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    156.0036: real time    157.4019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1486813E-04  (-0.1020284E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0018009 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.08370932
  -Hartree energ DENC   =      -506.51439795
  -exchange      EXHF   =        26.46797813
  -V(xc)+E(xc)   XCENC  =       -66.89945216
  PAW double counting   =     81653.46953439   -81572.70369749
  entropy T*S    EENTRO =         0.00304490
  eigenvalues    EBANDS =       -34.79197321
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97575787 eV

  energy without entropy =      -10.97880277  energy(sigma->0) =      -10.97677284
  exchange ACFDT corr.  =        -0.00009907  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6481
    SETDIJ:  cpu time      1.2342: real time      1.2396
    TRIAL :  cpu time    154.1390: real time    155.5281
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1554: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    156.1737: real time    157.5754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4372216E-04  (-0.2358590E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0017976 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.08370932
  -Hartree energ DENC   =      -506.40419126
  -exchange      EXHF   =        26.46722713
  -V(xc)+E(xc)   XCENC  =       -66.89970558
  PAW double counting   =     81660.32340478   -81579.55756673
  entropy T*S    EENTRO =         0.00301297
  eigenvalues    EBANDS =       -34.90115731
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97580159 eV

  energy without entropy =      -10.97881456  energy(sigma->0) =      -10.97680592
  exchange ACFDT corr.  =        -0.00013034  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6489
    SETDIJ:  cpu time      1.2354: real time      1.2414
    TRIAL :  cpu time    154.3900: real time    155.7695
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1534: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time    156.4244: real time    157.8172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1459787E-04  (-0.2683577E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0017947 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.08370932
  -Hartree energ DENC   =      -506.33598824
  -exchange      EXHF   =        26.46670974
  -V(xc)+E(xc)   XCENC  =       -66.89988954
  PAW double counting   =     81668.78385269   -81588.01802895
  entropy T*S    EENTRO =         0.00302609
  eigenvalues    EBANDS =       -34.96862733
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97581619 eV

  energy without entropy =      -10.97884228  energy(sigma->0) =      -10.97682489
  exchange ACFDT corr.  =        -0.00014693  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2350: real time      1.2409
    TRIAL :  cpu time    154.1177: real time    155.4886
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    156.1531: real time    157.5370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1212533E-04  (-0.1000304E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0017921 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.08370932
  -Hartree energ DENC   =      -506.34876932
  -exchange      EXHF   =        26.46668244
  -V(xc)+E(xc)   XCENC  =       -66.89991270
  PAW double counting   =     81676.97271385   -81596.20690334
  entropy T*S    EENTRO =         0.00304724
  eigenvalues    EBANDS =       -34.95580781
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97582832 eV

  energy without entropy =      -10.97887556  energy(sigma->0) =      -10.97684406
  exchange ACFDT corr.  =        -0.00014162  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6488
    SETDIJ:  cpu time      1.2335: real time      1.2389
    TRIAL :  cpu time    154.0673: real time    155.4536
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    154.2803: real time    155.6561
    CHARGE:  cpu time      0.1543: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    310.3810: real time    313.1558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6771152E-05  (-0.6765160E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0017891 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.08370932
  -Hartree energ DENC   =      -506.38674448
  -exchange      EXHF   =        26.46693266
  -V(xc)+E(xc)   XCENC  =       -66.89986687
  PAW double counting   =     81685.43709792   -81604.67129772
  entropy T*S    EENTRO =         0.00305408
  eigenvalues    EBANDS =       -34.91805744
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97583509 eV

  energy without entropy =      -10.97888916  energy(sigma->0) =      -10.97685311
  exchange ACFDT corr.  =        -0.00013208  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0609


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4625       2 -70.3747       3 -70.3953       4 -70.5000
 
 
 
 E-fermi :   2.7742     XC(G=0):  -4.7827     alpha+bet : -8.1680

 Fermi energy:         2.7742244760

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3683      1.00000
      2     -10.0122      1.00000
      3      -8.0554      1.00000
      4      -5.2471      1.00000
      5      -1.9393      1.00000
      6       2.0152      1.00000
      7       4.5123     -0.00000
      8       6.5264     -0.00000
      9       6.7042     -0.00000
     10      10.8357      0.00000
     11      10.8595      0.00000
     12      15.5393      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0682      1.00000
      2      -9.7110      1.00000
      3      -7.7523      1.00000
      4      -4.9380      1.00000
      5      -1.6358      1.00000
      6       2.3153      1.00279
      7       4.7687     -0.00000
      8       6.7756     -0.00000
      9       6.9478     -0.00000
     10      10.9695      0.00000
     11      11.0760      0.00000
     12      11.9696      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0682      1.00000
      2      -9.7110      1.00000
      3      -7.7523      1.00000
      4      -4.9380      1.00000
      5      -1.6358      1.00000
      6       2.3153      1.00279
      7       4.7687     -0.00000
      8       6.7756     -0.00000
      9       6.9478     -0.00000
     10      10.9695      0.00000
     11      11.0760      0.00000
     12      11.9696      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0682      1.00000
      2      -9.7110      1.00000
      3      -7.7523      1.00000
      4      -4.9380      1.00000
      5      -1.6358      1.00000
      6       2.3153      1.00279
      7       4.7687     -0.00000
      8       6.7756     -0.00000
      9       6.9478     -0.00000
     10      10.9695      0.00000
     11      11.0760      0.00000
     12      11.9696      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1673      1.00000
      2      -8.8067      1.00000
      3      -6.8426      1.00000
      4      -4.0143      1.00000
      5      -0.7317      1.00000
      6       3.1614     -0.00972
      7       5.5028     -0.00000
      8       7.2141     -0.00000
      9       7.5870     -0.00000
     10       8.1016     -0.00000
     11       8.7690      0.00000
     12      10.4171      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1673      1.00000
      2      -8.8067      1.00000
      3      -6.8426      1.00000
      4      -4.0143      1.00000
      5      -0.7317      1.00000
      6       3.1614     -0.00972
      7       5.5028     -0.00000
      8       7.2141     -0.00000
      9       7.5870     -0.00000
     10       8.1016     -0.00000
     11       8.7690      0.00000
     12      10.4171      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1673      1.00000
      2      -8.8067      1.00000
      3      -6.8426      1.00000
      4      -4.0143      1.00000
      5      -0.7317      1.00000
      6       3.1614     -0.00972
      7       5.5028     -0.00000
      8       7.2141     -0.00000
      9       7.5870     -0.00000
     10       8.1016     -0.00000
     11       8.7690      0.00000
     12      10.4171      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6634      1.00000
      2      -7.2966      1.00000
      3      -5.3253      1.00000
      4      -2.4897      1.00000
      5       0.7254      1.00000
      6       3.2557     -0.00176
      7       4.5220     -0.00000
      8       5.0257     -0.00000
      9       6.4537     -0.00000
     10       6.9463     -0.00000
     11       8.7827      0.00000
     12      10.4401      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6634      1.00000
      2      -7.2966      1.00000
      3      -5.3253      1.00000
      4      -2.4897      1.00000
      5       0.7254      1.00000
      6       3.2557     -0.00176
      7       4.5220     -0.00000
      8       5.0257     -0.00000
      9       6.4537     -0.00000
     10       6.9463     -0.00000
     11       8.7828      0.00000
     12      10.5379      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6634      1.00000
      2      -7.2966      1.00000
      3      -5.3253      1.00000
      4      -2.4897      1.00000
      5       0.7254      1.00000
      6       3.2557     -0.00176
      7       4.5220     -0.00000
      8       5.0257     -0.00000
      9       6.4537     -0.00000
     10       6.9463     -0.00000
     11       8.7792      0.00000
     12      10.3224      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5507      1.00000
      2      -5.1761      1.00000
      3      -3.2113      1.00000
      4      -0.7677      1.00000
      5      -0.2235      1.00000
      6       1.0648      1.00000
      7       2.8555      0.18513
      8       3.0726     -0.02799
      9       5.5503     -0.00000
     10       6.5350     -0.00000
     11       8.2842      0.00000
     12       9.9633      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5507      1.00000
      2      -5.1761      1.00000
      3      -3.2113      1.00000
      4      -0.7677      1.00000
      5      -0.2235      1.00000
      6       1.0648      1.00000
      7       2.8555      0.18513
      8       3.0726     -0.02799
      9       5.5503     -0.00000
     10       6.5350     -0.00000
     11       8.2842      0.00000
     12       9.9809      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5507      1.00000
      2      -5.1761      1.00000
      3      -3.2113      1.00000
      4      -0.7677      1.00000
      5      -0.2235      1.00000
      6       1.0648      1.00000
      7       2.8555      0.18512
      8       3.0726     -0.02799
      9       5.5503     -0.00000
     10       6.5350     -0.00000
     11       8.2841      0.00000
     12       9.7732      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8404      1.00000
      2      -3.8143      1.00000
      3      -2.5030      1.00000
      4      -2.4575      1.00000
      5      -0.8221      1.00000
      6       0.0303      1.00000
      7       2.3803      1.00882
      8       2.6484      0.93210
      9       5.2634     -0.00000
     10       5.6661     -0.00000
     11       8.4576      0.00000
     12       9.6921      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8404      1.00000
      2      -3.8143      1.00000
      3      -2.5030      1.00000
      4      -2.4575      1.00000
      5      -0.8221      1.00000
      6       0.0303      1.00000
      7       2.3803      1.00882
      8       2.6484      0.93210
      9       5.2634     -0.00000
     10       5.6661     -0.00000
     11       8.4576      0.00000
     12       9.6031      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8404      1.00000
      2      -3.8143      1.00000
      3      -2.5030      1.00000
      4      -2.4575      1.00000
      5      -0.8221      1.00000
      6       0.0303      1.00000
      7       2.3803      1.00882
      8       2.6484      0.93210
      9       5.2634     -0.00000
     10       5.6661     -0.00000
     11       8.4576      0.00000
     12       9.4636      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4676      1.00000
      2      -9.1083      1.00000
      3      -7.1459      1.00000
      4      -4.3216      1.00000
      5      -1.0319      1.00000
      6       2.8900      0.08874
      7       5.2701     -0.00000
      8       7.2532     -0.00000
      9       7.4044     -0.00000
     10       9.9101      0.00000
     11       9.9380      0.00000
     12      10.8871      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4676      1.00000
      2      -9.1083      1.00000
      3      -7.1459      1.00000
      4      -4.3216      1.00000
      5      -1.0319      1.00000
      6       2.8900      0.08874
      7       5.2701     -0.00000
      8       7.2532     -0.00000
      9       7.4044     -0.00000
     10       9.9101      0.00000
     11       9.9378      0.00000
     12      10.8797      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4676      1.00000
      2      -9.1083      1.00000
      3      -7.1459      1.00000
      4      -4.3216      1.00000
      5      -1.0319      1.00000
      6       2.8900      0.08874
      7       5.2701     -0.00000
      8       7.2532     -0.00000
      9       7.4044     -0.00000
     10       9.9101      0.00000
     11       9.9378      0.00000
     12      10.8822      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2654      1.00000
      2      -7.9013      1.00000
      3      -5.9323      1.00000
      4      -3.0954      1.00000
      5       0.1597      1.00000
      6       3.8959     -0.00000
      7       5.5998     -0.00000
      8       6.4195     -0.00000
      9       6.9339     -0.00000
     10       7.9957     -0.00000
     11       8.4092      0.00000
     12       8.5512      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2654      1.00000
      2      -7.9013      1.00000
      3      -5.9323      1.00000
      4      -3.0954      1.00000
      5       0.1597      1.00000
      6       3.8959     -0.00000
      7       5.5998     -0.00000
      8       6.4195     -0.00000
      9       6.9339     -0.00000
     10       7.9957     -0.00000
     11       8.4092      0.00000
     12       8.5512      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2654      1.00000
      2      -7.9013      1.00000
      3      -5.9323      1.00000
      4      -3.0954      1.00000
      5       0.1597      1.00000
      6       3.8959     -0.00000
      7       5.5998     -0.00000
      8       6.4195     -0.00000
      9       6.9339     -0.00000
     10       7.9957     -0.00000
     11       8.4092      0.00000
     12       8.5512      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2654      1.00000
      2      -7.9013      1.00000
      3      -5.9323      1.00000
      4      -3.0954      1.00000
      5       0.1597      1.00000
      6       3.8959     -0.00000
      7       5.5998     -0.00000
      8       6.4195     -0.00000
      9       6.9339     -0.00000
     10       7.9957     -0.00000
     11       8.4092      0.00000
     12       8.5512      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2654      1.00000
      2      -7.9013      1.00000
      3      -5.9323      1.00000
      4      -3.0954      1.00000
      5       0.1597      1.00000
      6       3.8959     -0.00000
      7       5.5998     -0.00000
      8       6.4195     -0.00000
      9       6.9339     -0.00000
     10       7.9957     -0.00000
     11       8.4092      0.00000
     12       8.5512      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2654      1.00000
      2      -7.9013      1.00000
      3      -5.9323      1.00000
      4      -3.0954      1.00000
      5       0.1597      1.00000
      6       3.8959     -0.00000
      7       5.5998     -0.00000
      8       6.4195     -0.00000
      9       6.9339     -0.00000
     10       7.9957     -0.00000
     11       8.4092      0.00000
     12       8.5512      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0859      1.00000
      3      -4.1127      1.00000
      4      -1.3016      1.00000
      5       1.3470      1.00000
      6       2.1525      1.00005
      7       3.1330     -0.01459
      8       4.8807     -0.00000
      9       5.6467     -0.00000
     10       7.0818     -0.00000
     11       7.4727     -0.00000
     12       8.2681      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0859      1.00000
      3      -4.1127      1.00000
      4      -1.3016      1.00000
      5       1.3470      1.00000
      6       2.1525      1.00005
      7       3.1330     -0.01459
      8       4.8807     -0.00000
      9       5.6467     -0.00000
     10       7.0818     -0.00000
     11       7.4727     -0.00000
     12       8.2681      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0859      1.00000
      3      -4.1127      1.00000
      4      -1.3016      1.00000
      5       1.3470      1.00000
      6       2.1525      1.00005
      7       3.1330     -0.01459
      8       4.8807     -0.00000
      9       5.6467     -0.00000
     10       7.0818     -0.00000
     11       7.4727     -0.00000
     12       8.2681      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0859      1.00000
      3      -4.1127      1.00000
      4      -1.3016      1.00000
      5       1.3470      1.00000
      6       2.1525      1.00005
      7       3.1330     -0.01459
      8       4.8807     -0.00000
      9       5.6467     -0.00000
     10       7.0818     -0.00000
     11       7.4727     -0.00000
     12       8.2681      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0859      1.00000
      3      -4.1127      1.00000
      4      -1.3016      1.00000
      5       1.3470      1.00000
      6       2.1525      1.00005
      7       3.1330     -0.01459
      8       4.8807     -0.00000
      9       5.6467     -0.00000
     10       7.0818     -0.00000
     11       7.4727     -0.00000
     12       8.2681      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0859      1.00000
      3      -4.1127      1.00000
      4      -1.3016      1.00000
      5       1.3470      1.00000
      6       2.1525      1.00005
      7       3.1330     -0.01459
      8       4.8807     -0.00000
      9       5.6467     -0.00000
     10       7.0818     -0.00000
     11       7.4727     -0.00000
     12       8.2681      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -3.6649      1.00000
      3      -2.0290      1.00000
      4      -1.7733      1.00000
      5      -0.6258      1.00000
      6       1.0931      1.00000
      7       1.7323      1.00000
      8       4.1288     -0.00000
      9       4.3618     -0.00000
     10       6.5595     -0.00000
     11       7.0561     -0.00000
     12       7.8287     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -3.6649      1.00000
      3      -2.0290      1.00000
      4      -1.7733      1.00000
      5      -0.6258      1.00000
      6       1.0931      1.00000
      7       1.7323      1.00000
      8       4.1288     -0.00000
      9       4.3618     -0.00000
     10       6.5595     -0.00000
     11       7.0561     -0.00000
     12       7.8287     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -3.6649      1.00000
      3      -2.0290      1.00000
      4      -1.7733      1.00000
      5      -0.6258      1.00000
      6       1.0931      1.00000
      7       1.7323      1.00000
      8       4.1288     -0.00000
      9       4.3618     -0.00000
     10       6.5595     -0.00000
     11       7.0561     -0.00000
     12       7.8287     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -3.6649      1.00000
      3      -2.0290      1.00000
      4      -1.7733      1.00000
      5      -0.6258      1.00000
      6       1.0931      1.00000
      7       1.7323      1.00000
      8       4.1288     -0.00000
      9       4.3618     -0.00000
     10       6.5595     -0.00000
     11       7.0561     -0.00000
     12       7.8287     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -3.6649      1.00000
      3      -2.0290      1.00000
      4      -1.7733      1.00000
      5      -0.6258      1.00000
      6       1.0931      1.00000
      7       1.7323      1.00000
      8       4.1288     -0.00000
      9       4.3618     -0.00000
     10       6.5595     -0.00000
     11       7.0561     -0.00000
     12       7.8287     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -3.6649      1.00000
      3      -2.0290      1.00000
      4      -1.7733      1.00000
      5      -0.6258      1.00000
      6       1.0931      1.00000
      7       1.7323      1.00000
      8       4.1288     -0.00000
      9       4.3618     -0.00000
     10       6.5594     -0.00000
     11       7.0561     -0.00000
     12       7.8287     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7590      1.00000
      2      -6.3892      1.00000
      3      -4.4151      1.00000
      4      -1.5840      1.00000
      5       1.5725      1.00000
      6       3.9816     -0.00000
      7       4.2335     -0.00000
      8       5.2897     -0.00000
      9       5.5056     -0.00000
     10       6.0142     -0.00000
     11       7.0890     -0.00000
     12       7.3985     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7590      1.00000
      2      -6.3892      1.00000
      3      -4.4151      1.00000
      4      -1.5840      1.00000
      5       1.5725      1.00000
      6       3.9816     -0.00000
      7       4.2335     -0.00000
      8       5.2897     -0.00000
      9       5.5056     -0.00000
     10       6.0142     -0.00000
     11       7.0890     -0.00000
     12       7.3985     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7590      1.00000
      2      -6.3892      1.00000
      3      -4.4151      1.00000
      4      -1.5840      1.00000
      5       1.5725      1.00000
      6       3.9816     -0.00000
      7       4.2335     -0.00000
      8       5.2897     -0.00000
      9       5.5056     -0.00000
     10       6.0142     -0.00000
     11       7.0890     -0.00000
     12       7.3985     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6426      1.00000
      2      -4.2693      1.00000
      3      -2.3113      1.00000
      4       0.0995      1.00000
      5       0.6555      1.00000
      6       1.8953      1.00000
      7       3.1430     -0.01293
      8       3.6507     -0.00000
      9       4.0133     -0.00000
     10       4.8270     -0.00000
     11       6.3601     -0.00000
     12       6.9067     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6426      1.00000
      2      -4.2693      1.00000
      3      -2.3113      1.00000
      4       0.0995      1.00000
      5       0.6555      1.00000
      6       1.8953      1.00000
      7       3.1430     -0.01293
      8       3.6507     -0.00000
      9       4.0133     -0.00000
     10       4.8270     -0.00000
     11       6.3601     -0.00000
     12       6.9067     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6426      1.00000
      2      -4.2693      1.00000
      3      -2.3113      1.00000
      4       0.0995      1.00000
      5       0.6555      1.00000
      6       1.8953      1.00000
      7       3.1430     -0.01293
      8       3.6507     -0.00000
      9       4.0133     -0.00000
     10       4.8270     -0.00000
     11       6.3601     -0.00000
     12       6.9067     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6426      1.00000
      2      -4.2693      1.00000
      3      -2.3113      1.00000
      4       0.0995      1.00000
      5       0.6555      1.00000
      6       1.8953      1.00000
      7       3.1430     -0.01293
      8       3.6507     -0.00000
      9       4.0133     -0.00000
     10       4.8270     -0.00000
     11       6.3601     -0.00000
     12       6.9067     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6426      1.00000
      2      -4.2693      1.00000
      3      -2.3113      1.00000
      4       0.0995      1.00000
      5       0.6555      1.00000
      6       1.8953      1.00000
      7       3.1430     -0.01293
      8       3.6507     -0.00000
      9       4.0133     -0.00000
     10       4.8270     -0.00000
     11       6.3601     -0.00000
     12       6.9067     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6426      1.00000
      2      -4.2693      1.00000
      3      -2.3113      1.00000
      4       0.0995      1.00000
      5       0.6555      1.00000
      6       1.8953      1.00000
      7       3.1430     -0.01293
      8       3.6507     -0.00000
      9       4.0133     -0.00000
     10       4.8270     -0.00000
     11       6.3601     -0.00000
     12       6.9067     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9375      1.00000
      2      -2.9029      1.00000
      3      -1.6032      1.00000
      4      -1.5729      1.00000
      5       0.0367      1.00000
      6       0.9091      1.00000
      7       2.6798      0.85732
      8       2.9876     -0.03084
      9       3.8584     -0.00000
     10       4.7712     -0.00000
     11       6.1585     -0.00000
     12       6.4596     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9375      1.00000
      2      -2.9029      1.00000
      3      -1.6032      1.00000
      4      -1.5729      1.00000
      5       0.0367      1.00000
      6       0.9091      1.00000
      7       2.6798      0.85733
      8       2.9876     -0.03084
      9       3.8584     -0.00000
     10       4.7712     -0.00000
     11       6.1585     -0.00000
     12       6.4596     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9375      1.00000
      2      -2.9029      1.00000
      3      -1.6032      1.00000
      4      -1.5729      1.00000
      5       0.0367      1.00000
      6       0.9091      1.00000
      7       2.6798      0.85733
      8       2.9876     -0.03084
      9       3.8584     -0.00000
     10       4.7712     -0.00000
     11       6.1586     -0.00000
     12       6.4596     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2205      1.00000
      2      -1.8675      1.00000
      3      -0.2587      1.00000
      4      -0.2259      1.00000
      5      -0.0819      1.00000
      6       0.9700      1.00000
      7       1.2668      1.00000
      8       2.4442      1.02083
      9       3.6849     -0.00000
     10       3.8090     -0.00000
     11       5.9792     -0.00000
     12       6.1946     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2205      1.00000
      2      -1.8675      1.00000
      3      -0.2587      1.00000
      4      -0.2259      1.00000
      5      -0.0819      1.00000
      6       0.9700      1.00000
      7       1.2668      1.00000
      8       2.4442      1.02083
      9       3.6849     -0.00000
     10       3.8090     -0.00000
     11       5.9778     -0.00000
     12       6.1908     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2205      1.00000
      2      -1.8675      1.00000
      3      -0.2587      1.00000
      4      -0.2259      1.00000
      5      -0.0819      1.00000
      6       0.9700      1.00000
      7       1.2668      1.00000
      8       2.4442      1.02083
      9       3.6849     -0.00000
     10       3.8090     -0.00000
     11       5.9767     -0.00000
     12       6.1945     -0.00000
 Fermi energy:         2.7742244760

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3683      1.00000
      2     -10.0122      1.00000
      3      -8.0554      1.00000
      4      -5.2471      1.00000
      5      -1.9393      1.00000
      6       2.0152      1.00000
      7       4.5123     -0.00000
      8       6.5265     -0.00000
      9       6.7042     -0.00000
     10      10.8357      0.00000
     11      10.8595      0.00000
     12      15.5687      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0682      1.00000
      2      -9.7110      1.00000
      3      -7.7523      1.00000
      4      -4.9380      1.00000
      5      -1.6358      1.00000
      6       2.3153      1.00279
      7       4.7687     -0.00000
      8       6.7756     -0.00000
      9       6.9478     -0.00000
     10      10.9695      0.00000
     11      11.0760      0.00000
     12      11.9696      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0682      1.00000
      2      -9.7110      1.00000
      3      -7.7523      1.00000
      4      -4.9380      1.00000
      5      -1.6358      1.00000
      6       2.3153      1.00279
      7       4.7687     -0.00000
      8       6.7756     -0.00000
      9       6.9478     -0.00000
     10      10.9695      0.00000
     11      11.0760      0.00000
     12      11.9696      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0682      1.00000
      2      -9.7110      1.00000
      3      -7.7523      1.00000
      4      -4.9380      1.00000
      5      -1.6358      1.00000
      6       2.3153      1.00279
      7       4.7687     -0.00000
      8       6.7756     -0.00000
      9       6.9478     -0.00000
     10      10.9695      0.00000
     11      11.0760      0.00000
     12      11.9696      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1673      1.00000
      2      -8.8067      1.00000
      3      -6.8426      1.00000
      4      -4.0143      1.00000
      5      -0.7317      1.00000
      6       3.1614     -0.00972
      7       5.5028     -0.00000
      8       7.2141     -0.00000
      9       7.5870     -0.00000
     10       8.1016     -0.00000
     11       8.7690      0.00000
     12      10.4171      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1673      1.00000
      2      -8.8067      1.00000
      3      -6.8426      1.00000
      4      -4.0143      1.00000
      5      -0.7317      1.00000
      6       3.1614     -0.00972
      7       5.5028     -0.00000
      8       7.2141     -0.00000
      9       7.5870     -0.00000
     10       8.1016     -0.00000
     11       8.7690      0.00000
     12      10.4171      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1673      1.00000
      2      -8.8067      1.00000
      3      -6.8426      1.00000
      4      -4.0143      1.00000
      5      -0.7317      1.00000
      6       3.1614     -0.00972
      7       5.5028     -0.00000
      8       7.2141     -0.00000
      9       7.5870     -0.00000
     10       8.1016     -0.00000
     11       8.7690      0.00000
     12      10.4171      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6634      1.00000
      2      -7.2966      1.00000
      3      -5.3253      1.00000
      4      -2.4897      1.00000
      5       0.7254      1.00000
      6       3.2557     -0.00176
      7       4.5220     -0.00000
      8       5.0257     -0.00000
      9       6.4537     -0.00000
     10       6.9463     -0.00000
     11       8.7573      0.00000
     12       9.3576      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6634      1.00000
      2      -7.2966      1.00000
      3      -5.3253      1.00000
      4      -2.4897      1.00000
      5       0.7254      1.00000
      6       3.2557     -0.00176
      7       4.5220     -0.00000
      8       5.0257     -0.00000
      9       6.4537     -0.00000
     10       6.9463     -0.00000
     11       8.7562      0.00000
     12       9.5328      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6634      1.00000
      2      -7.2966      1.00000
      3      -5.3253      1.00000
      4      -2.4897      1.00000
      5       0.7254      1.00000
      6       3.2557     -0.00176
      7       4.5220     -0.00000
      8       5.0257     -0.00000
      9       6.4537     -0.00000
     10       6.9463     -0.00000
     11       8.7723      0.00000
     12       9.8701      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5507      1.00000
      2      -5.1761      1.00000
      3      -3.2113      1.00000
      4      -0.7677      1.00000
      5      -0.2235      1.00000
      6       1.0648      1.00000
      7       2.8555      0.18513
      8       3.0726     -0.02799
      9       5.5503     -0.00000
     10       6.5350     -0.00000
     11       8.2837      0.00000
     12       9.4580      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5507      1.00000
      2      -5.1761      1.00000
      3      -3.2113      1.00000
      4      -0.7677      1.00000
      5      -0.2235      1.00000
      6       1.0648      1.00000
      7       2.8555      0.18513
      8       3.0726     -0.02799
      9       5.5503     -0.00000
     10       6.5350     -0.00000
     11       8.2841      0.00000
     12       9.6886      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5507      1.00000
      2      -5.1761      1.00000
      3      -3.2113      1.00000
      4      -0.7677      1.00000
      5      -0.2235      1.00000
      6       1.0648      1.00000
      7       2.8555      0.18513
      8       3.0726     -0.02799
      9       5.5503     -0.00000
     10       6.5350     -0.00000
     11       8.2839      0.00000
     12       9.5597      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8404      1.00000
      2      -3.8143      1.00000
      3      -2.5030      1.00000
      4      -2.4575      1.00000
      5      -0.8221      1.00000
      6       0.0303      1.00000
      7       2.3803      1.00882
      8       2.6484      0.93211
      9       5.2634     -0.00000
     10       5.6661     -0.00000
     11       8.4576      0.00000
     12       9.0108      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8404      1.00000
      2      -3.8143      1.00000
      3      -2.5030      1.00000
      4      -2.4575      1.00000
      5      -0.8221      1.00000
      6       0.0303      1.00000
      7       2.3803      1.00882
      8       2.6484      0.93210
      9       5.2634     -0.00000
     10       5.6661     -0.00000
     11       8.4576      0.00000
     12       9.5624      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8404      1.00000
      2      -3.8143      1.00000
      3      -2.5030      1.00000
      4      -2.4575      1.00000
      5      -0.8221      1.00000
      6       0.0303      1.00000
      7       2.3803      1.00882
      8       2.6484      0.93210
      9       5.2634     -0.00000
     10       5.6661     -0.00000
     11       8.4576      0.00000
     12       9.4372      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4676      1.00000
      2      -9.1083      1.00000
      3      -7.1459      1.00000
      4      -4.3216      1.00000
      5      -1.0319      1.00000
      6       2.8900      0.08873
      7       5.2701     -0.00000
      8       7.2532     -0.00000
      9       7.4044     -0.00000
     10       9.9102      0.00000
     11       9.9378      0.00000
     12      10.8690      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4676      1.00000
      2      -9.1083      1.00000
      3      -7.1459      1.00000
      4      -4.3216      1.00000
      5      -1.0319      1.00000
      6       2.8900      0.08873
      7       5.2701     -0.00000
      8       7.2532     -0.00000
      9       7.4044     -0.00000
     10       9.9104      0.00000
     11       9.9377      0.00000
     12      10.8492      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4676      1.00000
      2      -9.1083      1.00000
      3      -7.1459      1.00000
      4      -4.3216      1.00000
      5      -1.0319      1.00000
      6       2.8900      0.08873
      7       5.2701     -0.00000
      8       7.2532     -0.00000
      9       7.4044     -0.00000
     10       9.9102      0.00000
     11       9.9377      0.00000
     12      10.8623      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2654      1.00000
      2      -7.9013      1.00000
      3      -5.9323      1.00000
      4      -3.0954      1.00000
      5       0.1597      1.00000
      6       3.8959     -0.00000
      7       5.5998     -0.00000
      8       6.4195     -0.00000
      9       6.9339     -0.00000
     10       7.9957     -0.00000
     11       8.4215      0.00000
     12       8.5667      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2654      1.00000
      2      -7.9013      1.00000
      3      -5.9323      1.00000
      4      -3.0954      1.00000
      5       0.1597      1.00000
      6       3.8959     -0.00000
      7       5.5998     -0.00000
      8       6.4195     -0.00000
      9       6.9339     -0.00000
     10       7.9957     -0.00000
     11       8.4215      0.00000
     12       8.5667      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2654      1.00000
      2      -7.9013      1.00000
      3      -5.9323      1.00000
      4      -3.0954      1.00000
      5       0.1597      1.00000
      6       3.8959     -0.00000
      7       5.5998     -0.00000
      8       6.4195     -0.00000
      9       6.9339     -0.00000
     10       7.9957     -0.00000
     11       8.4215      0.00000
     12       8.5667      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2654      1.00000
      2      -7.9013      1.00000
      3      -5.9323      1.00000
      4      -3.0954      1.00000
      5       0.1597      1.00000
      6       3.8959     -0.00000
      7       5.5998     -0.00000
      8       6.4195     -0.00000
      9       6.9339     -0.00000
     10       7.9957     -0.00000
     11       8.4215      0.00000
     12       8.5667      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2654      1.00000
      2      -7.9013      1.00000
      3      -5.9323      1.00000
      4      -3.0954      1.00000
      5       0.1597      1.00000
      6       3.8959     -0.00000
      7       5.5998     -0.00000
      8       6.4195     -0.00000
      9       6.9339     -0.00000
     10       7.9958     -0.00000
     11       8.4215      0.00000
     12       8.5667      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2654      1.00000
      2      -7.9013      1.00000
      3      -5.9323      1.00000
      4      -3.0954      1.00000
      5       0.1597      1.00000
      6       3.8959     -0.00000
      7       5.5998     -0.00000
      8       6.4195     -0.00000
      9       6.9339     -0.00000
     10       7.9957     -0.00000
     11       8.4215      0.00000
     12       8.5667      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0859      1.00000
      3      -4.1127      1.00000
      4      -1.3016      1.00000
      5       1.3470      1.00000
      6       2.1525      1.00005
      7       3.1330     -0.01459
      8       4.8807     -0.00000
      9       5.6467     -0.00000
     10       7.0818     -0.00000
     11       7.4727     -0.00000
     12       8.2674      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0859      1.00000
      3      -4.1127      1.00000
      4      -1.3016      1.00000
      5       1.3470      1.00000
      6       2.1525      1.00005
      7       3.1330     -0.01459
      8       4.8807     -0.00000
      9       5.6467     -0.00000
     10       7.0818     -0.00000
     11       7.4727     -0.00000
     12       8.2674      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0859      1.00000
      3      -4.1127      1.00000
      4      -1.3016      1.00000
      5       1.3470      1.00000
      6       2.1525      1.00005
      7       3.1330     -0.01459
      8       4.8807     -0.00000
      9       5.6467     -0.00000
     10       7.0818     -0.00000
     11       7.4727     -0.00000
     12       8.2674      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0859      1.00000
      3      -4.1127      1.00000
      4      -1.3016      1.00000
      5       1.3470      1.00000
      6       2.1525      1.00005
      7       3.1330     -0.01459
      8       4.8807     -0.00000
      9       5.6467     -0.00000
     10       7.0818     -0.00000
     11       7.4727     -0.00000
     12       8.2674      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0859      1.00000
      3      -4.1127      1.00000
      4      -1.3016      1.00000
      5       1.3470      1.00000
      6       2.1525      1.00005
      7       3.1330     -0.01459
      8       4.8807     -0.00000
      9       5.6467     -0.00000
     10       7.0818     -0.00000
     11       7.4727     -0.00000
     12       8.2674      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0859      1.00000
      3      -4.1127      1.00000
      4      -1.3016      1.00000
      5       1.3470      1.00000
      6       2.1525      1.00005
      7       3.1330     -0.01459
      8       4.8807     -0.00000
      9       5.6467     -0.00000
     10       7.0818     -0.00000
     11       7.4727     -0.00000
     12       8.2674      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -3.6649      1.00000
      3      -2.0290      1.00000
      4      -1.7733      1.00000
      5      -0.6258      1.00000
      6       1.0931      1.00000
      7       1.7323      1.00000
      8       4.1288     -0.00000
      9       4.3618     -0.00000
     10       6.5595     -0.00000
     11       7.0561     -0.00000
     12       7.8286     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -3.6649      1.00000
      3      -2.0290      1.00000
      4      -1.7733      1.00000
      5      -0.6258      1.00000
      6       1.0931      1.00000
      7       1.7323      1.00000
      8       4.1288     -0.00000
      9       4.3618     -0.00000
     10       6.5595     -0.00000
     11       7.0561     -0.00000
     12       7.8286     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -3.6649      1.00000
      3      -2.0290      1.00000
      4      -1.7733      1.00000
      5      -0.6258      1.00000
      6       1.0931      1.00000
      7       1.7323      1.00000
      8       4.1288     -0.00000
      9       4.3618     -0.00000
     10       6.5595     -0.00000
     11       7.0561     -0.00000
     12       7.8286     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -3.6649      1.00000
      3      -2.0290      1.00000
      4      -1.7733      1.00000
      5      -0.6258      1.00000
      6       1.0931      1.00000
      7       1.7323      1.00000
      8       4.1288     -0.00000
      9       4.3618     -0.00000
     10       6.5595     -0.00000
     11       7.0561     -0.00000
     12       7.8286     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -3.6649      1.00000
      3      -2.0290      1.00000
      4      -1.7733      1.00000
      5      -0.6258      1.00000
      6       1.0931      1.00000
      7       1.7323      1.00000
      8       4.1288     -0.00000
      9       4.3618     -0.00000
     10       6.5595     -0.00000
     11       7.0561     -0.00000
     12       7.8286     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -3.6649      1.00000
      3      -2.0290      1.00000
      4      -1.7733      1.00000
      5      -0.6258      1.00000
      6       1.0931      1.00000
      7       1.7323      1.00000
      8       4.1288     -0.00000
      9       4.3618     -0.00000
     10       6.5595     -0.00000
     11       7.0561     -0.00000
     12       7.8286     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7591      1.00000
      2      -6.3892      1.00000
      3      -4.4151      1.00000
      4      -1.5840      1.00000
      5       1.5725      1.00000
      6       3.9816     -0.00000
      7       4.2335     -0.00000
      8       5.2897     -0.00000
      9       5.5056     -0.00000
     10       6.0142     -0.00000
     11       7.0890     -0.00000
     12       7.3985     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7591      1.00000
      2      -6.3892      1.00000
      3      -4.4151      1.00000
      4      -1.5840      1.00000
      5       1.5725      1.00000
      6       3.9816     -0.00000
      7       4.2335     -0.00000
      8       5.2897     -0.00000
      9       5.5056     -0.00000
     10       6.0142     -0.00000
     11       7.0890     -0.00000
     12       7.3985     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7591      1.00000
      2      -6.3892      1.00000
      3      -4.4151      1.00000
      4      -1.5840      1.00000
      5       1.5725      1.00000
      6       3.9816     -0.00000
      7       4.2335     -0.00000
      8       5.2897     -0.00000
      9       5.5056     -0.00000
     10       6.0142     -0.00000
     11       7.0890     -0.00000
     12       7.3985     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6426      1.00000
      2      -4.2693      1.00000
      3      -2.3113      1.00000
      4       0.0995      1.00000
      5       0.6555      1.00000
      6       1.8953      1.00000
      7       3.1430     -0.01293
      8       3.6507     -0.00000
      9       4.0133     -0.00000
     10       4.8270     -0.00000
     11       6.3601     -0.00000
     12       6.9067     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6426      1.00000
      2      -4.2693      1.00000
      3      -2.3113      1.00000
      4       0.0995      1.00000
      5       0.6555      1.00000
      6       1.8953      1.00000
      7       3.1430     -0.01293
      8       3.6507     -0.00000
      9       4.0133     -0.00000
     10       4.8270     -0.00000
     11       6.3601     -0.00000
     12       6.9067     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6426      1.00000
      2      -4.2693      1.00000
      3      -2.3113      1.00000
      4       0.0995      1.00000
      5       0.6555      1.00000
      6       1.8953      1.00000
      7       3.1430     -0.01293
      8       3.6507     -0.00000
      9       4.0133     -0.00000
     10       4.8270     -0.00000
     11       6.3601     -0.00000
     12       6.9067     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6426      1.00000
      2      -4.2693      1.00000
      3      -2.3113      1.00000
      4       0.0995      1.00000
      5       0.6555      1.00000
      6       1.8953      1.00000
      7       3.1430     -0.01293
      8       3.6507     -0.00000
      9       4.0133     -0.00000
     10       4.8270     -0.00000
     11       6.3601     -0.00000
     12       6.9067     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6426      1.00000
      2      -4.2693      1.00000
      3      -2.3113      1.00000
      4       0.0995      1.00000
      5       0.6555      1.00000
      6       1.8953      1.00000
      7       3.1430     -0.01293
      8       3.6507     -0.00000
      9       4.0133     -0.00000
     10       4.8270     -0.00000
     11       6.3601     -0.00000
     12       6.9067     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6426      1.00000
      2      -4.2693      1.00000
      3      -2.3113      1.00000
      4       0.0995      1.00000
      5       0.6555      1.00000
      6       1.8953      1.00000
      7       3.1430     -0.01293
      8       3.6507     -0.00000
      9       4.0133     -0.00000
     10       4.8270     -0.00000
     11       6.3601     -0.00000
     12       6.9067     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9375      1.00000
      2      -2.9029      1.00000
      3      -1.6032      1.00000
      4      -1.5729      1.00000
      5       0.0367      1.00000
      6       0.9091      1.00000
      7       2.6798      0.85734
      8       2.9876     -0.03084
      9       3.8584     -0.00000
     10       4.7712     -0.00000
     11       6.1585     -0.00000
     12       6.4596     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9375      1.00000
      2      -2.9029      1.00000
      3      -1.6032      1.00000
      4      -1.5729      1.00000
      5       0.0367      1.00000
      6       0.9091      1.00000
      7       2.6798      0.85733
      8       2.9876     -0.03084
      9       3.8584     -0.00000
     10       4.7712     -0.00000
     11       6.1585     -0.00000
     12       6.4596     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9375      1.00000
      2      -2.9029      1.00000
      3      -1.6032      1.00000
      4      -1.5729      1.00000
      5       0.0367      1.00000
      6       0.9091      1.00000
      7       2.6798      0.85733
      8       2.9876     -0.03084
      9       3.8584     -0.00000
     10       4.7712     -0.00000
     11       6.1585     -0.00000
     12       6.4596     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2205      1.00000
      2      -1.8675      1.00000
      3      -0.2587      1.00000
      4      -0.2259      1.00000
      5      -0.0819      1.00000
      6       0.9700      1.00000
      7       1.2668      1.00000
      8       2.4442      1.02083
      9       3.6849     -0.00000
     10       3.8090     -0.00000
     11       5.9782     -0.00000
     12       6.1952     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2205      1.00000
      2      -1.8675      1.00000
      3      -0.2587      1.00000
      4      -0.2259      1.00000
      5      -0.0819      1.00000
      6       0.9700      1.00000
      7       1.2668      1.00000
      8       2.4442      1.02083
      9       3.6849     -0.00000
     10       3.8090     -0.00000
     11       5.9781     -0.00000
     12       6.1955     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2205      1.00000
      2      -1.8675      1.00000
      3      -0.2587      1.00000
      4      -0.2259      1.00000
      5      -0.0819      1.00000
      6       0.9700      1.00000
      7       1.2668      1.00000
      8       2.4442      1.02083
      9       3.6849     -0.00000
     10       3.8090     -0.00000
     11       5.9780     -0.00000
     12       6.1958     -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
  8.086  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.558   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.558   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782   0.000
  0.000   0.000   0.000  -0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.394 -62.165  -0.000  -0.147  -0.000   0.000  -0.011   0.000
-62.165  33.202   0.000   0.069   0.000  -0.000   0.007  -0.000
 -0.000   0.000   2.100  -0.000  -0.000  -0.326  -0.000   0.000
 -0.147   0.069  -0.000   1.660   0.000  -0.000  -0.255  -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
 -0.011   0.007  -0.000  -0.255  -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      0.0014: real time      0.0015
    FORHF :  cpu time    113.2656: real time    114.1643
    FORNL :  cpu time      0.3440: real time      0.3490
    FORCOR:  cpu time      1.8827: real time      1.8940
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.232E-05 -.762E-06 0.156E+03   0.412E-13 0.248E-13 -.155E+03   0.209E-05 0.507E-06 -.110E+01
   -.607E-07 0.163E-05 0.516E+02   -.137E-12 -.827E-13 -.519E+02   -.659E-06 -.178E-05 0.418E+00
   -.494E-06 -.843E-06 -.530E+02   0.142E-12 0.885E-13 0.532E+02   0.232E-05 0.536E-06 -.180E+00
   -.115E-04 -.645E-05 -.154E+03   -.456E-13 -.258E-13 0.154E+03   0.122E-04 0.720E-05 0.838E+00
 -----------------------------------------------------------------------------------------------
   -.153E-04 -.676E-05 0.302E-01   0.721E-15 0.484E-14 0.000E+00   0.159E-04 0.646E-05 -.202E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001     -0.149395
      1.42873      0.82488      2.33311        -0.000001      0.000000      0.122677
      2.85746      1.64976      4.63946         0.000001     -0.000000      0.007943
      0.00000      0.00000      7.02476         0.000000      0.000001      0.018774
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000      0.009431


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97583509 eV

  energy  without entropy=      -10.97888916  energy(sigma->0) =      -10.97685311
 
 d Force = 0.3980880E-04[ 0.320E-04, 0.476E-04]  d Energy = 0.5291414E-04-0.131E-04
 d Force = 0.2557170E+00[ 0.256E+00, 0.256E+00]  d Ewald  = 0.2557170E+00-0.437E-09


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


    POTLOK:  cpu time      1.8806: real time      1.8922


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.200E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.8458
 eigenvalue spectrum of G is  2.8458  2.8458


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


    WAVPRE:  cpu time      0.0053: real time      0.0591
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0346: real time      0.0348
    POTLOK:  cpu time      1.8787: real time      1.8908
    EDDIAG:  cpu time    154.3866: real time    155.7721
    CHARGE:  cpu time      0.1539: real time      0.1553
 writing wavefunctions
     LOOP+:  cpu time   1209.4911: real time   1220.6876


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


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2348: real time      1.2406
    TRIAL :  cpu time    154.4335: real time    155.8252
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.4724: real time    157.8780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3945796E-03  (-0.8860899E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0018169 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.54858044
  -Hartree energ DENC   =      -505.89920150
  -exchange      EXHF   =        26.46358174
  -V(xc)+E(xc)   XCENC  =       -66.90095670
  PAW double counting   =     81689.13658462   -81608.37058894
  entropy T*S    EENTRO =         0.00273258
  eigenvalues    EBANDS =       -34.86562663
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97543374 eV

  energy without entropy =      -10.97816632  energy(sigma->0) =      -10.97634460
  exchange ACFDT corr.  =        -0.00028741  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6480
    SETDIJ:  cpu time      1.2350: real time      1.2408
    TRIAL :  cpu time    154.2081: real time    155.6002
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    156.2435: real time    157.6488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2734715E-03  (-0.1342960E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0018119 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.54858044
  -Hartree energ DENC   =      -505.87876643
  -exchange      EXHF   =        26.46298991
  -V(xc)+E(xc)   XCENC  =       -66.90114130
  PAW double counting   =     81692.74792284   -81611.98188478
  entropy T*S    EENTRO =         0.00274037
  eigenvalues    EBANDS =       -34.88557362
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97570721 eV

  energy without entropy =      -10.97844758  energy(sigma->0) =      -10.97662067
  exchange ACFDT corr.  =        -0.00030264  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2372: real time      1.2428
    TRIAL :  cpu time    153.9823: real time    155.3792
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.0196: real time    157.4296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9698239E-04  (-0.2218020E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0018089 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.54858044
  -Hartree energ DENC   =      -505.85692331
  -exchange      EXHF   =        26.46252179
  -V(xc)+E(xc)   XCENC  =       -66.90129369
  PAW double counting   =     81698.45488834   -81617.68883157
  entropy T*S    EENTRO =         0.00276367
  eigenvalues    EBANDS =       -34.90691971
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97580419 eV

  energy without entropy =      -10.97856786  energy(sigma->0) =      -10.97672542
  exchange ACFDT corr.  =        -0.00030116  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2362: real time      1.2419
    TRIAL :  cpu time    154.3982: real time    155.7918
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1550: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    156.4347: real time    157.8414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5458933E-04  (-0.4029165E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0018081 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.54858044
  -Hartree energ DENC   =      -505.84457938
  -exchange      EXHF   =        26.46235986
  -V(xc)+E(xc)   XCENC  =       -66.90135334
  PAW double counting   =     81704.89164591   -81624.12560413
  entropy T*S    EENTRO =         0.00277084
  eigenvalues    EBANDS =       -34.91910496
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97585878 eV

  energy without entropy =      -10.97862962  energy(sigma->0) =      -10.97678240
  exchange ACFDT corr.  =        -0.00029153  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6486
    SETDIJ:  cpu time      1.2362: real time      1.2421
    TRIAL :  cpu time    154.5314: real time    155.9336
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1540: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time    156.5674: real time    157.9825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3256522E-04  (-0.6150056E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0018080 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.54858044
  -Hartree energ DENC   =      -505.84400512
  -exchange      EXHF   =        26.46236261
  -V(xc)+E(xc)   XCENC  =       -66.90135278
  PAW double counting   =     81711.59003925   -81630.82404334
  entropy T*S    EENTRO =         0.00277335
  eigenvalues    EBANDS =       -34.91967641
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97589135 eV

  energy without entropy =      -10.97866470  energy(sigma->0) =      -10.97681580
  exchange ACFDT corr.  =        -0.00028886  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2365: real time      1.2420
    TRIAL :  cpu time    154.4074: real time    155.7978
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1551: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.4445: real time    157.8478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1817739E-04  (-0.1522428E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0018071 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.54858044
  -Hartree energ DENC   =      -505.85242633
  -exchange      EXHF   =        26.46245621
  -V(xc)+E(xc)   XCENC  =       -66.90131643
  PAW double counting   =     81718.15906250   -81637.39308772
  entropy T*S    EENTRO =         0.00278448
  eigenvalues    EBANDS =       -34.91138470
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97590952 eV

  energy without entropy =      -10.97869401  energy(sigma->0) =      -10.97683768
  exchange ACFDT corr.  =        -0.00028803  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2370: real time      1.2425
    TRIAL :  cpu time    154.2727: real time    155.6699
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1549: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    156.3096: real time    157.7200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1141769E-04  (-0.1483806E-04)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0018053 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.54858044
  -Hartree energ DENC   =      -505.86320540
  -exchange      EXHF   =        26.46258964
  -V(xc)+E(xc)   XCENC  =       -66.90126965
  PAW double counting   =     81724.47159441   -81643.70563923
  entropy T*S    EENTRO =         0.00279475
  eigenvalues    EBANDS =       -34.90078879
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97592094 eV

  energy without entropy =      -10.97871569  energy(sigma->0) =      -10.97685252
  exchange ACFDT corr.  =        -0.00028305  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2373: real time      1.2431
    TRIAL :  cpu time    154.1095: real time    155.4949
    CORREC:  cpu time      0.0024: real time      0.0024
    EDDIAG:  cpu time    154.3257: real time    155.7125
    CHARGE:  cpu time      0.1544: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    310.4730: real time    313.2580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3598689E-05  (-0.4825487E-05)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0018030 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.54858044
  -Hartree energ DENC   =      -505.86907607
  -exchange      EXHF   =        26.46265018
  -V(xc)+E(xc)   XCENC  =       -66.90124392
  PAW double counting   =     81730.38214541   -81649.61617669
  entropy T*S    EENTRO =         0.00279613
  eigenvalues    EBANDS =       -34.89504885
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97592454 eV

  energy without entropy =      -10.97872067  energy(sigma->0) =      -10.97685658
  exchange ACFDT corr.  =        -0.00027864  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1684


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4557       2 -70.3754       3 -70.3956       4 -70.5040
 
 
 
 E-fermi :   2.7736     XC(G=0):  -4.7838     alpha+bet : -8.1680

 Fermi energy:         2.7735923434

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3651      1.00000
      2     -10.0077      1.00000
      3      -8.0550      1.00000
      4      -5.2491      1.00000
      5      -1.9397      1.00000
      6       2.0106      1.00000
      7       4.5094     -0.00000
      8       6.5255     -0.00000
      9       6.7003     -0.00000
     10      10.8336      0.00000
     11      10.8576      0.00000
     12      15.5416      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0650      1.00000
      2      -9.7065      1.00000
      3      -7.7519      1.00000
      4      -4.9400      1.00000
      5      -1.6362      1.00000
      6       2.3109      1.00259
      7       4.7658     -0.00000
      8       6.7747     -0.00000
      9       6.9440     -0.00000
     10      10.9681      0.00000
     11      11.0742      0.00000
     12      11.9717      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0650      1.00000
      2      -9.7065      1.00000
      3      -7.7519      1.00000
      4      -4.9400      1.00000
      5      -1.6362      1.00000
      6       2.3109      1.00259
      7       4.7658     -0.00000
      8       6.7747     -0.00000
      9       6.9440     -0.00000
     10      10.9681      0.00000
     11      11.0742      0.00000
     12      11.9717      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0650      1.00000
      2      -9.7065      1.00000
      3      -7.7519      1.00000
      4      -4.9400      1.00000
      5      -1.6362      1.00000
      6       2.3109      1.00259
      7       4.7658     -0.00000
      8       6.7747     -0.00000
      9       6.9440     -0.00000
     10      10.9681      0.00000
     11      11.0742      0.00000
     12      11.9717      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1640      1.00000
      2      -8.8022      1.00000
      3      -6.8421      1.00000
      4      -4.0163      1.00000
      5      -0.7320      1.00000
      6       3.1574     -0.01022
      7       5.5002     -0.00000
      8       7.2148     -0.00000
      9       7.5851     -0.00000
     10       8.1008     -0.00000
     11       8.7733      0.00000
     12      10.4176      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1640      1.00000
      2      -8.8022      1.00000
      3      -6.8421      1.00000
      4      -4.0163      1.00000
      5      -0.7320      1.00000
      6       3.1574     -0.01022
      7       5.5002     -0.00000
      8       7.2148     -0.00000
      9       7.5851     -0.00000
     10       8.1008     -0.00000
     11       8.7733      0.00000
     12      10.4176      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1640      1.00000
      2      -8.8022      1.00000
      3      -6.8421      1.00000
      4      -4.0163      1.00000
      5      -0.7320      1.00000
      6       3.1574     -0.01022
      7       5.5002     -0.00000
      8       7.2148     -0.00000
      9       7.5851     -0.00000
     10       8.1008     -0.00000
     11       8.7733      0.00000
     12      10.4176      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6601      1.00000
      2      -7.2921      1.00000
      3      -5.3247      1.00000
      4      -2.4916      1.00000
      5       0.7253      1.00000
      6       3.2582     -0.00164
      7       4.5233     -0.00000
      8       5.0257     -0.00000
      9       6.4535     -0.00000
     10       6.9444     -0.00000
     11       8.7720      0.00000
     12      10.1975      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6601      1.00000
      2      -7.2921      1.00000
      3      -5.3247      1.00000
      4      -2.4916      1.00000
      5       0.7253      1.00000
      6       3.2582     -0.00164
      7       4.5233     -0.00000
      8       5.0257     -0.00000
      9       6.4535     -0.00000
     10       6.9444     -0.00000
     11       8.7723      0.00000
     12      10.3771      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6601      1.00000
      2      -7.2921      1.00000
      3      -5.3247      1.00000
      4      -2.4916      1.00000
      5       0.7253      1.00000
      6       3.2582     -0.00164
      7       4.5233     -0.00000
      8       5.0257     -0.00000
      9       6.4535     -0.00000
     10       6.9444     -0.00000
     11       8.7665      0.00000
     12      10.0513      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5474      1.00000
      2      -5.1714      1.00000
      3      -3.2106      1.00000
      4      -0.7664      1.00000
      5      -0.2223      1.00000
      6       1.0684      1.00000
      7       2.8564      0.18148
      8       3.0722     -0.02793
      9       5.5486     -0.00000
     10       6.5315     -0.00000
     11       8.2824      0.00000
     12       9.9452      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5474      1.00000
      2      -5.1714      1.00000
      3      -3.2106      1.00000
      4      -0.7664      1.00000
      5      -0.2223      1.00000
      6       1.0684      1.00000
      7       2.8564      0.18148
      8       3.0722     -0.02793
      9       5.5486     -0.00000
     10       6.5315     -0.00000
     11       8.2824      0.00000
     12       9.9813      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5474      1.00000
      2      -5.1714      1.00000
      3      -3.2106      1.00000
      4      -0.7664      1.00000
      5      -0.2223      1.00000
      6       1.0684      1.00000
      7       2.8564      0.18148
      8       3.0722     -0.02793
      9       5.5486     -0.00000
     10       6.5315     -0.00000
     11       8.2823      0.00000
     12       9.6288      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8368      1.00000
      2      -3.8112      1.00000
      3      -2.4981      1.00000
      4      -2.4528      1.00000
      5      -0.8210      1.00000
      6       0.0306      1.00000
      7       2.3790      1.00867
      8       2.6460      0.93611
      9       5.2636     -0.00000
     10       5.6654     -0.00000
     11       8.4540      0.00000
     12       9.6794      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8368      1.00000
      2      -3.8112      1.00000
      3      -2.4981      1.00000
      4      -2.4528      1.00000
      5      -0.8210      1.00000
      6       0.0306      1.00000
      7       2.3790      1.00867
      8       2.6460      0.93611
      9       5.2636     -0.00000
     10       5.6654     -0.00000
     11       8.4540      0.00000
     12       9.5703      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8368      1.00000
      2      -3.8112      1.00000
      3      -2.4981      1.00000
      4      -2.4528      1.00000
      5      -0.8210      1.00000
      6       0.0306      1.00000
      7       2.3790      1.00867
      8       2.6460      0.93611
      9       5.2636     -0.00000
     10       5.6654     -0.00000
     11       8.4540      0.00000
     12       9.4162      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4644      1.00000
      2      -9.1038      1.00000
      3      -7.1455      1.00000
      4      -4.3235      1.00000
      5      -1.0323      1.00000
      6       2.8858      0.09701
      7       5.2674     -0.00000
      8       7.2524     -0.00000
      9       7.4008     -0.00000
     10       9.9120      0.00000
     11       9.9411      0.00000
     12      10.8899      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4644      1.00000
      2      -9.1038      1.00000
      3      -7.1455      1.00000
      4      -4.3235      1.00000
      5      -1.0323      1.00000
      6       2.8858      0.09701
      7       5.2674     -0.00000
      8       7.2524     -0.00000
      9       7.4008     -0.00000
     10       9.9120      0.00000
     11       9.9410      0.00000
     12      10.8829      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4644      1.00000
      2      -9.1038      1.00000
      3      -7.1455      1.00000
      4      -4.3235      1.00000
      5      -1.0323      1.00000
      6       2.8858      0.09701
      7       5.2674     -0.00000
      8       7.2524     -0.00000
      9       7.4008     -0.00000
     10       9.9120      0.00000
     11       9.9410      0.00000
     12      10.8854      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2621      1.00000
      2      -7.8967      1.00000
      3      -5.9318      1.00000
      4      -3.0973      1.00000
      5       0.1595      1.00000
      6       3.8928     -0.00000
      7       5.6016     -0.00000
      8       6.4178     -0.00000
      9       6.9380     -0.00000
     10       7.9965     -0.00000
     11       8.4050      0.00000
     12       8.5496      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2621      1.00000
      2      -7.8967      1.00000
      3      -5.9318      1.00000
      4      -3.0973      1.00000
      5       0.1595      1.00000
      6       3.8928     -0.00000
      7       5.6016     -0.00000
      8       6.4178     -0.00000
      9       6.9380     -0.00000
     10       7.9965     -0.00000
     11       8.4050      0.00000
     12       8.5496      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2621      1.00000
      2      -7.8967      1.00000
      3      -5.9318      1.00000
      4      -3.0973      1.00000
      5       0.1595      1.00000
      6       3.8928     -0.00000
      7       5.6016     -0.00000
      8       6.4178     -0.00000
      9       6.9380     -0.00000
     10       7.9965     -0.00000
     11       8.4050      0.00000
     12       8.5496      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2621      1.00000
      2      -7.8967      1.00000
      3      -5.9318      1.00000
      4      -3.0973      1.00000
      5       0.1595      1.00000
      6       3.8928     -0.00000
      7       5.6016     -0.00000
      8       6.4178     -0.00000
      9       6.9380     -0.00000
     10       7.9965     -0.00000
     11       8.4050      0.00000
     12       8.5496      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2621      1.00000
      2      -7.8967      1.00000
      3      -5.9318      1.00000
      4      -3.0973      1.00000
      5       0.1595      1.00000
      6       3.8928     -0.00000
      7       5.6016     -0.00000
      8       6.4178     -0.00000
      9       6.9380     -0.00000
     10       7.9965     -0.00000
     11       8.4050      0.00000
     12       8.5496      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2621      1.00000
      2      -7.8967      1.00000
      3      -5.9318      1.00000
      4      -3.0973      1.00000
      5       0.1595      1.00000
      6       3.8928     -0.00000
      7       5.6016     -0.00000
      8       6.4178     -0.00000
      9       6.9380     -0.00000
     10       7.9965     -0.00000
     11       8.4050      0.00000
     12       8.5496      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4539      1.00000
      2      -6.0813      1.00000
      3      -4.1121      1.00000
      4      -1.3033      1.00000
      5       1.3495      1.00000
      6       2.1536      1.00005
      7       3.1370     -0.01382
      8       4.8814     -0.00000
      9       5.6439     -0.00000
     10       7.0829     -0.00000
     11       7.4721     -0.00000
     12       8.1786      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4539      1.00000
      2      -6.0813      1.00000
      3      -4.1121      1.00000
      4      -1.3033      1.00000
      5       1.3495      1.00000
      6       2.1536      1.00005
      7       3.1370     -0.01382
      8       4.8814     -0.00000
      9       5.6439     -0.00000
     10       7.0829     -0.00000
     11       7.4721     -0.00000
     12       8.1786      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4539      1.00000
      2      -6.0813      1.00000
      3      -4.1121      1.00000
      4      -1.3033      1.00000
      5       1.3495      1.00000
      6       2.1536      1.00005
      7       3.1370     -0.01382
      8       4.8814     -0.00000
      9       5.6439     -0.00000
     10       7.0829     -0.00000
     11       7.4721     -0.00000
     12       8.1786      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4539      1.00000
      2      -6.0813      1.00000
      3      -4.1121      1.00000
      4      -1.3033      1.00000
      5       1.3495      1.00000
      6       2.1536      1.00005
      7       3.1370     -0.01382
      8       4.8814     -0.00000
      9       5.6439     -0.00000
     10       7.0829     -0.00000
     11       7.4721     -0.00000
     12       8.1786      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4539      1.00000
      2      -6.0813      1.00000
      3      -4.1121      1.00000
      4      -1.3033      1.00000
      5       1.3495      1.00000
      6       2.1536      1.00005
      7       3.1370     -0.01382
      8       4.8814     -0.00000
      9       5.6439     -0.00000
     10       7.0829     -0.00000
     11       7.4721     -0.00000
     12       8.1786      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4539      1.00000
      2      -6.0813      1.00000
      3      -4.1121      1.00000
      4      -1.3033      1.00000
      5       1.3495      1.00000
      6       2.1536      1.00005
      7       3.1370     -0.01382
      8       4.8814     -0.00000
      9       5.6439     -0.00000
     10       7.0829     -0.00000
     11       7.4721     -0.00000
     12       8.1786      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0337      1.00000
      2      -3.6602      1.00000
      3      -2.0256      1.00000
      4      -1.7720      1.00000
      5      -0.6217      1.00000
      6       1.0926      1.00000
      7       1.7318      1.00000
      8       4.1275     -0.00000
      9       4.3615     -0.00000
     10       6.5622     -0.00000
     11       7.0559     -0.00000
     12       7.8285     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0337      1.00000
      2      -3.6602      1.00000
      3      -2.0256      1.00000
      4      -1.7720      1.00000
      5      -0.6217      1.00000
      6       1.0926      1.00000
      7       1.7318      1.00000
      8       4.1275     -0.00000
      9       4.3615     -0.00000
     10       6.5622     -0.00000
     11       7.0559     -0.00000
     12       7.8285     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0337      1.00000
      2      -3.6602      1.00000
      3      -2.0256      1.00000
      4      -1.7720      1.00000
      5      -0.6217      1.00000
      6       1.0926      1.00000
      7       1.7318      1.00000
      8       4.1275     -0.00000
      9       4.3615     -0.00000
     10       6.5622     -0.00000
     11       7.0559     -0.00000
     12       7.8285     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0337      1.00000
      2      -3.6602      1.00000
      3      -2.0256      1.00000
      4      -1.7720      1.00000
      5      -0.6217      1.00000
      6       1.0926      1.00000
      7       1.7318      1.00000
      8       4.1275     -0.00000
      9       4.3615     -0.00000
     10       6.5622     -0.00000
     11       7.0559     -0.00000
     12       7.8285     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0337      1.00000
      2      -3.6602      1.00000
      3      -2.0256      1.00000
      4      -1.7720      1.00000
      5      -0.6217      1.00000
      6       1.0926      1.00000
      7       1.7318      1.00000
      8       4.1275     -0.00000
      9       4.3615     -0.00000
     10       6.5622     -0.00000
     11       7.0559     -0.00000
     12       7.8285     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0337      1.00000
      2      -3.6602      1.00000
      3      -2.0256      1.00000
      4      -1.7720      1.00000
      5      -0.6217      1.00000
      6       1.0926      1.00000
      7       1.7318      1.00000
      8       4.1275     -0.00000
      9       4.3615     -0.00000
     10       6.5622     -0.00000
     11       7.0559     -0.00000
     12       7.8285     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7557      1.00000
      2      -6.3846      1.00000
      3      -4.4145      1.00000
      4      -1.5858      1.00000
      5       1.5726      1.00000
      6       3.9839     -0.00000
      7       4.2368     -0.00000
      8       5.2922     -0.00000
      9       5.5100     -0.00000
     10       6.0136     -0.00000
     11       7.0894     -0.00000
     12       7.3968     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7557      1.00000
      2      -6.3846      1.00000
      3      -4.4145      1.00000
      4      -1.5858      1.00000
      5       1.5726      1.00000
      6       3.9839     -0.00000
      7       4.2368     -0.00000
      8       5.2922     -0.00000
      9       5.5100     -0.00000
     10       6.0136     -0.00000
     11       7.0894     -0.00000
     12       7.3968     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7557      1.00000
      2      -6.3846      1.00000
      3      -4.4145      1.00000
      4      -1.5858      1.00000
      5       1.5726      1.00000
      6       3.9839     -0.00000
      7       4.2368     -0.00000
      8       5.2922     -0.00000
      9       5.5100     -0.00000
     10       6.0136     -0.00000
     11       7.0894     -0.00000
     12       7.3968     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6391      1.00000
      2      -4.2646      1.00000
      3      -2.3105      1.00000
      4       0.1009      1.00000
      5       0.6569      1.00000
      6       1.8991      1.00000
      7       3.1461     -0.01230
      8       3.6523     -0.00000
      9       4.0134     -0.00000
     10       4.8304     -0.00000
     11       6.3597     -0.00000
     12       6.9059     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6391      1.00000
      2      -4.2646      1.00000
      3      -2.3105      1.00000
      4       0.1009      1.00000
      5       0.6569      1.00000
      6       1.8991      1.00000
      7       3.1461     -0.01230
      8       3.6523     -0.00000
      9       4.0134     -0.00000
     10       4.8304     -0.00000
     11       6.3597     -0.00000
     12       6.9059     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6391      1.00000
      2      -4.2646      1.00000
      3      -2.3105      1.00000
      4       0.1009      1.00000
      5       0.6569      1.00000
      6       1.8991      1.00000
      7       3.1461     -0.01230
      8       3.6523     -0.00000
      9       4.0134     -0.00000
     10       4.8304     -0.00000
     11       6.3597     -0.00000
     12       6.9059     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6391      1.00000
      2      -4.2646      1.00000
      3      -2.3105      1.00000
      4       0.1009      1.00000
      5       0.6569      1.00000
      6       1.8991      1.00000
      7       3.1461     -0.01230
      8       3.6523     -0.00000
      9       4.0134     -0.00000
     10       4.8304     -0.00000
     11       6.3597     -0.00000
     12       6.9059     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6391      1.00000
      2      -4.2646      1.00000
      3      -2.3105      1.00000
      4       0.1009      1.00000
      5       0.6569      1.00000
      6       1.8991      1.00000
      7       3.1461     -0.01230
      8       3.6523     -0.00000
      9       4.0134     -0.00000
     10       4.8304     -0.00000
     11       6.3597     -0.00000
     12       6.9059     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6391      1.00000
      2      -4.2646      1.00000
      3      -2.3105      1.00000
      4       0.1009      1.00000
      5       0.6569      1.00000
      6       1.8991      1.00000
      7       3.1461     -0.01230
      8       3.6523     -0.00000
      9       4.0134     -0.00000
     10       4.8304     -0.00000
     11       6.3597     -0.00000
     12       6.9059     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9338      1.00000
      2      -2.8996      1.00000
      3      -1.5984      1.00000
      4      -1.5680      1.00000
      5       0.0378      1.00000
      6       0.9094      1.00000
      7       2.6822      0.84846
      8       2.9878     -0.03101
      9       3.8576     -0.00000
     10       4.7740     -0.00000
     11       6.1589     -0.00000
     12       6.4595     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9338      1.00000
      2      -2.8996      1.00000
      3      -1.5984      1.00000
      4      -1.5680      1.00000
      5       0.0378      1.00000
      6       0.9094      1.00000
      7       2.6822      0.84846
      8       2.9878     -0.03101
      9       3.8576     -0.00000
     10       4.7740     -0.00000
     11       6.1589     -0.00000
     12       6.4595     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9338      1.00000
      2      -2.8996      1.00000
      3      -1.5984      1.00000
      4      -1.5680      1.00000
      5       0.0378      1.00000
      6       0.9094      1.00000
      7       2.6822      0.84846
      8       2.9878     -0.03101
      9       3.8576     -0.00000
     10       4.7740     -0.00000
     11       6.1589     -0.00000
     12       6.4595     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2169      1.00000
      2      -1.8627      1.00000
      3      -0.2549      1.00000
      4      -0.2225      1.00000
      5      -0.0802      1.00000
      6       0.9747      1.00000
      7       1.2706      1.00000
      8       2.4448      1.02103
      9       3.6834     -0.00000
     10       3.8093     -0.00000
     11       5.9773     -0.00000
     12       6.1926     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2169      1.00000
      2      -1.8627      1.00000
      3      -0.2549      1.00000
      4      -0.2225      1.00000
      5      -0.0802      1.00000
      6       0.9747      1.00000
      7       1.2706      1.00000
      8       2.4448      1.02103
      9       3.6834     -0.00000
     10       3.8093     -0.00000
     11       5.9760     -0.00000
     12       6.1885     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2169      1.00000
      2      -1.8627      1.00000
      3      -0.2549      1.00000
      4      -0.2225      1.00000
      5      -0.0802      1.00000
      6       0.9747      1.00000
      7       1.2706      1.00000
      8       2.4448      1.02103
      9       3.6834     -0.00000
     10       3.8093     -0.00000
     11       5.9749     -0.00000
     12       6.1925     -0.00000
 Fermi energy:         2.7735923434

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3651      1.00000
      2     -10.0077      1.00000
      3      -8.0550      1.00000
      4      -5.2491      1.00000
      5      -1.9397      1.00000
      6       2.0106      1.00000
      7       4.5094     -0.00000
      8       6.5255     -0.00000
      9       6.7003     -0.00000
     10      10.8336      0.00000
     11      10.8576      0.00000
     12      15.5716      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0650      1.00000
      2      -9.7065      1.00000
      3      -7.7519      1.00000
      4      -4.9400      1.00000
      5      -1.6362      1.00000
      6       2.3109      1.00259
      7       4.7658     -0.00000
      8       6.7747     -0.00000
      9       6.9440     -0.00000
     10      10.9681      0.00000
     11      11.0742      0.00000
     12      11.9717      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0650      1.00000
      2      -9.7065      1.00000
      3      -7.7519      1.00000
      4      -4.9400      1.00000
      5      -1.6362      1.00000
      6       2.3109      1.00259
      7       4.7658     -0.00000
      8       6.7747     -0.00000
      9       6.9440     -0.00000
     10      10.9681      0.00000
     11      11.0742      0.00000
     12      11.9717      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0650      1.00000
      2      -9.7065      1.00000
      3      -7.7519      1.00000
      4      -4.9400      1.00000
      5      -1.6362      1.00000
      6       2.3109      1.00259
      7       4.7658     -0.00000
      8       6.7747     -0.00000
      9       6.9440     -0.00000
     10      10.9681      0.00000
     11      11.0742      0.00000
     12      11.9717      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1640      1.00000
      2      -8.8022      1.00000
      3      -6.8421      1.00000
      4      -4.0162      1.00000
      5      -0.7320      1.00000
      6       3.1574     -0.01022
      7       5.5002     -0.00000
      8       7.2148     -0.00000
      9       7.5851     -0.00000
     10       8.1008     -0.00000
     11       8.7733      0.00000
     12      10.4176      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1640      1.00000
      2      -8.8022      1.00000
      3      -6.8421      1.00000
      4      -4.0162      1.00000
      5      -0.7320      1.00000
      6       3.1574     -0.01022
      7       5.5002     -0.00000
      8       7.2148     -0.00000
      9       7.5851     -0.00000
     10       8.1008     -0.00000
     11       8.7733      0.00000
     12      10.4176      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1640      1.00000
      2      -8.8022      1.00000
      3      -6.8421      1.00000
      4      -4.0162      1.00000
      5      -0.7320      1.00000
      6       3.1574     -0.01022
      7       5.5002     -0.00000
      8       7.2148     -0.00000
      9       7.5851     -0.00000
     10       8.1008     -0.00000
     11       8.7733      0.00000
     12      10.4176      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6601      1.00000
      2      -7.2921      1.00000
      3      -5.3247      1.00000
      4      -2.4916      1.00000
      5       0.7253      1.00000
      6       3.2582     -0.00164
      7       4.5233     -0.00000
      8       5.0257     -0.00000
      9       6.4535     -0.00000
     10       6.9444     -0.00000
     11       8.7381      0.00000
     12       9.1552      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6601      1.00000
      2      -7.2921      1.00000
      3      -5.3247      1.00000
      4      -2.4916      1.00000
      5       0.7253      1.00000
      6       3.2582     -0.00164
      7       4.5233     -0.00000
      8       5.0257     -0.00000
      9       6.4535     -0.00000
     10       6.9444     -0.00000
     11       8.7386      0.00000
     12       9.2146      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6601      1.00000
      2      -7.2921      1.00000
      3      -5.3247      1.00000
      4      -2.4916      1.00000
      5       0.7253      1.00000
      6       3.2582     -0.00164
      7       4.5233     -0.00000
      8       5.0257     -0.00000
      9       6.4535     -0.00000
     10       6.9444     -0.00000
     11       8.7530      0.00000
     12       9.6031      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5474      1.00000
      2      -5.1714      1.00000
      3      -3.2106      1.00000
      4      -0.7664      1.00000
      5      -0.2223      1.00000
      6       1.0684      1.00000
      7       2.8564      0.18148
      8       3.0722     -0.02794
      9       5.5486     -0.00000
     10       6.5315     -0.00000
     11       8.2819      0.00000
     12       9.2671      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5474      1.00000
      2      -5.1714      1.00000
      3      -3.2106      1.00000
      4      -0.7664      1.00000
      5      -0.2223      1.00000
      6       1.0684      1.00000
      7       2.8564      0.18148
      8       3.0722     -0.02793
      9       5.5486     -0.00000
     10       6.5315     -0.00000
     11       8.2822      0.00000
     12       9.5175      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5474      1.00000
      2      -5.1714      1.00000
      3      -3.2106      1.00000
      4      -0.7664      1.00000
      5      -0.2223      1.00000
      6       1.0684      1.00000
      7       2.8564      0.18148
      8       3.0722     -0.02793
      9       5.5486     -0.00000
     10       6.5315     -0.00000
     11       8.2820      0.00000
     12       9.3706      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8368      1.00000
      2      -3.8112      1.00000
      3      -2.4981      1.00000
      4      -2.4528      1.00000
      5      -0.8210      1.00000
      6       0.0306      1.00000
      7       2.3790      1.00867
      8       2.6460      0.93610
      9       5.2636     -0.00000
     10       5.6654     -0.00000
     11       8.4540      0.00000
     12       9.0094      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8368      1.00000
      2      -3.8112      1.00000
      3      -2.4981      1.00000
      4      -2.4528      1.00000
      5      -0.8210      1.00000
      6       0.0306      1.00000
      7       2.3790      1.00867
      8       2.6460      0.93610
      9       5.2636     -0.00000
     10       5.6654     -0.00000
     11       8.4540      0.00000
     12       9.5234      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8368      1.00000
      2      -3.8112      1.00000
      3      -2.4981      1.00000
      4      -2.4528      1.00000
      5      -0.8210      1.00000
      6       0.0306      1.00000
      7       2.3790      1.00867
      8       2.6460      0.93610
      9       5.2636     -0.00000
     10       5.6654     -0.00000
     11       8.4540      0.00000
     12       9.3890      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4644      1.00000
      2      -9.1038      1.00000
      3      -7.1455      1.00000
      4      -4.3235      1.00000
      5      -1.0323      1.00000
      6       2.8858      0.09701
      7       5.2674     -0.00000
      8       7.2524     -0.00000
      9       7.4008     -0.00000
     10       9.9121      0.00000
     11       9.9410      0.00000
     12      10.8720      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4644      1.00000
      2      -9.1038      1.00000
      3      -7.1455      1.00000
      4      -4.3235      1.00000
      5      -1.0323      1.00000
      6       2.8858      0.09701
      7       5.2674     -0.00000
      8       7.2524     -0.00000
      9       7.4008     -0.00000
     10       9.9121      0.00000
     11       9.9409      0.00000
     12      10.8522      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4644      1.00000
      2      -9.1038      1.00000
      3      -7.1455      1.00000
      4      -4.3235      1.00000
      5      -1.0323      1.00000
      6       2.8858      0.09701
      7       5.2674     -0.00000
      8       7.2524     -0.00000
      9       7.4008     -0.00000
     10       9.9121      0.00000
     11       9.9409      0.00000
     12      10.8653      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2621      1.00000
      2      -7.8967      1.00000
      3      -5.9318      1.00000
      4      -3.0973      1.00000
      5       0.1595      1.00000
      6       3.8928     -0.00000
      7       5.6016     -0.00000
      8       6.4178     -0.00000
      9       6.9380     -0.00000
     10       7.9965     -0.00000
     11       8.4119      0.00000
     12       8.5561      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2621      1.00000
      2      -7.8967      1.00000
      3      -5.9318      1.00000
      4      -3.0973      1.00000
      5       0.1595      1.00000
      6       3.8928     -0.00000
      7       5.6016     -0.00000
      8       6.4178     -0.00000
      9       6.9380     -0.00000
     10       7.9965     -0.00000
     11       8.4119      0.00000
     12       8.5561      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2621      1.00000
      2      -7.8967      1.00000
      3      -5.9318      1.00000
      4      -3.0973      1.00000
      5       0.1595      1.00000
      6       3.8928     -0.00000
      7       5.6016     -0.00000
      8       6.4178     -0.00000
      9       6.9380     -0.00000
     10       7.9965     -0.00000
     11       8.4119      0.00000
     12       8.5561      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2621      1.00000
      2      -7.8967      1.00000
      3      -5.9318      1.00000
      4      -3.0973      1.00000
      5       0.1595      1.00000
      6       3.8928     -0.00000
      7       5.6016     -0.00000
      8       6.4178     -0.00000
      9       6.9380     -0.00000
     10       7.9965     -0.00000
     11       8.4119      0.00000
     12       8.5561      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2621      1.00000
      2      -7.8967      1.00000
      3      -5.9318      1.00000
      4      -3.0973      1.00000
      5       0.1595      1.00000
      6       3.8928     -0.00000
      7       5.6016     -0.00000
      8       6.4178     -0.00000
      9       6.9380     -0.00000
     10       7.9965     -0.00000
     11       8.4119      0.00000
     12       8.5561      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2621      1.00000
      2      -7.8967      1.00000
      3      -5.9318      1.00000
      4      -3.0973      1.00000
      5       0.1595      1.00000
      6       3.8928     -0.00000
      7       5.6016     -0.00000
      8       6.4178     -0.00000
      9       6.9380     -0.00000
     10       7.9965     -0.00000
     11       8.4119      0.00000
     12       8.5561      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4539      1.00000
      2      -6.0813      1.00000
      3      -4.1121      1.00000
      4      -1.3033      1.00000
      5       1.3495      1.00000
      6       2.1536      1.00005
      7       3.1370     -0.01382
      8       4.8814     -0.00000
      9       5.6439     -0.00000
     10       7.0829     -0.00000
     11       7.4721     -0.00000
     12       8.1781      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4539      1.00000
      2      -6.0813      1.00000
      3      -4.1121      1.00000
      4      -1.3033      1.00000
      5       1.3495      1.00000
      6       2.1536      1.00005
      7       3.1370     -0.01382
      8       4.8814     -0.00000
      9       5.6439     -0.00000
     10       7.0829     -0.00000
     11       7.4721     -0.00000
     12       8.1781      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4539      1.00000
      2      -6.0813      1.00000
      3      -4.1121      1.00000
      4      -1.3033      1.00000
      5       1.3495      1.00000
      6       2.1536      1.00005
      7       3.1370     -0.01382
      8       4.8814     -0.00000
      9       5.6439     -0.00000
     10       7.0829     -0.00000
     11       7.4721     -0.00000
     12       8.1781      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4539      1.00000
      2      -6.0813      1.00000
      3      -4.1121      1.00000
      4      -1.3033      1.00000
      5       1.3495      1.00000
      6       2.1536      1.00005
      7       3.1370     -0.01382
      8       4.8814     -0.00000
      9       5.6439     -0.00000
     10       7.0829     -0.00000
     11       7.4721     -0.00000
     12       8.1781      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4539      1.00000
      2      -6.0813      1.00000
      3      -4.1121      1.00000
      4      -1.3033      1.00000
      5       1.3495      1.00000
      6       2.1536      1.00005
      7       3.1370     -0.01382
      8       4.8814     -0.00000
      9       5.6439     -0.00000
     10       7.0829     -0.00000
     11       7.4721     -0.00000
     12       8.1781      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4539      1.00000
      2      -6.0813      1.00000
      3      -4.1121      1.00000
      4      -1.3033      1.00000
      5       1.3495      1.00000
      6       2.1536      1.00005
      7       3.1370     -0.01382
      8       4.8814     -0.00000
      9       5.6439     -0.00000
     10       7.0829     -0.00000
     11       7.4721     -0.00000
     12       8.1781      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0337      1.00000
      2      -3.6602      1.00000
      3      -2.0256      1.00000
      4      -1.7721      1.00000
      5      -0.6217      1.00000
      6       1.0926      1.00000
      7       1.7318      1.00000
      8       4.1275     -0.00000
      9       4.3615     -0.00000
     10       6.5622     -0.00000
     11       7.0559     -0.00000
     12       7.8285     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0337      1.00000
      2      -3.6602      1.00000
      3      -2.0256      1.00000
      4      -1.7720      1.00000
      5      -0.6217      1.00000
      6       1.0926      1.00000
      7       1.7318      1.00000
      8       4.1275     -0.00000
      9       4.3615     -0.00000
     10       6.5622     -0.00000
     11       7.0559     -0.00000
     12       7.8285     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0337      1.00000
      2      -3.6602      1.00000
      3      -2.0256      1.00000
      4      -1.7721      1.00000
      5      -0.6217      1.00000
      6       1.0926      1.00000
      7       1.7318      1.00000
      8       4.1275     -0.00000
      9       4.3615     -0.00000
     10       6.5622     -0.00000
     11       7.0559     -0.00000
     12       7.8285     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0337      1.00000
      2      -3.6602      1.00000
      3      -2.0256      1.00000
      4      -1.7721      1.00000
      5      -0.6217      1.00000
      6       1.0926      1.00000
      7       1.7318      1.00000
      8       4.1275     -0.00000
      9       4.3615     -0.00000
     10       6.5622     -0.00000
     11       7.0559     -0.00000
     12       7.8285     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0337      1.00000
      2      -3.6602      1.00000
      3      -2.0256      1.00000
      4      -1.7721      1.00000
      5      -0.6217      1.00000
      6       1.0926      1.00000
      7       1.7318      1.00000
      8       4.1275     -0.00000
      9       4.3615     -0.00000
     10       6.5622     -0.00000
     11       7.0559     -0.00000
     12       7.8285     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0337      1.00000
      2      -3.6602      1.00000
      3      -2.0256      1.00000
      4      -1.7720      1.00000
      5      -0.6217      1.00000
      6       1.0926      1.00000
      7       1.7318      1.00000
      8       4.1275     -0.00000
      9       4.3615     -0.00000
     10       6.5622     -0.00000
     11       7.0559     -0.00000
     12       7.8285     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7557      1.00000
      2      -6.3846      1.00000
      3      -4.4145      1.00000
      4      -1.5858      1.00000
      5       1.5726      1.00000
      6       3.9839     -0.00000
      7       4.2368     -0.00000
      8       5.2922     -0.00000
      9       5.5100     -0.00000
     10       6.0136     -0.00000
     11       7.0894     -0.00000
     12       7.3968     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7557      1.00000
      2      -6.3846      1.00000
      3      -4.4145      1.00000
      4      -1.5858      1.00000
      5       1.5726      1.00000
      6       3.9839     -0.00000
      7       4.2368     -0.00000
      8       5.2922     -0.00000
      9       5.5100     -0.00000
     10       6.0136     -0.00000
     11       7.0894     -0.00000
     12       7.3968     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7557      1.00000
      2      -6.3846      1.00000
      3      -4.4145      1.00000
      4      -1.5858      1.00000
      5       1.5726      1.00000
      6       3.9839     -0.00000
      7       4.2368     -0.00000
      8       5.2922     -0.00000
      9       5.5100     -0.00000
     10       6.0136     -0.00000
     11       7.0894     -0.00000
     12       7.3968     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6391      1.00000
      2      -4.2646      1.00000
      3      -2.3105      1.00000
      4       0.1009      1.00000
      5       0.6569      1.00000
      6       1.8991      1.00000
      7       3.1461     -0.01230
      8       3.6523     -0.00000
      9       4.0134     -0.00000
     10       4.8304     -0.00000
     11       6.3597     -0.00000
     12       6.9059     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6391      1.00000
      2      -4.2646      1.00000
      3      -2.3105      1.00000
      4       0.1009      1.00000
      5       0.6569      1.00000
      6       1.8991      1.00000
      7       3.1461     -0.01230
      8       3.6523     -0.00000
      9       4.0134     -0.00000
     10       4.8304     -0.00000
     11       6.3597     -0.00000
     12       6.9059     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6391      1.00000
      2      -4.2646      1.00000
      3      -2.3105      1.00000
      4       0.1009      1.00000
      5       0.6569      1.00000
      6       1.8991      1.00000
      7       3.1461     -0.01230
      8       3.6523     -0.00000
      9       4.0134     -0.00000
     10       4.8304     -0.00000
     11       6.3597     -0.00000
     12       6.9059     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6391      1.00000
      2      -4.2646      1.00000
      3      -2.3105      1.00000
      4       0.1009      1.00000
      5       0.6569      1.00000
      6       1.8991      1.00000
      7       3.1461     -0.01230
      8       3.6523     -0.00000
      9       4.0134     -0.00000
     10       4.8304     -0.00000
     11       6.3597     -0.00000
     12       6.9059     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6391      1.00000
      2      -4.2646      1.00000
      3      -2.3105      1.00000
      4       0.1009      1.00000
      5       0.6569      1.00000
      6       1.8991      1.00000
      7       3.1461     -0.01230
      8       3.6523     -0.00000
      9       4.0134     -0.00000
     10       4.8304     -0.00000
     11       6.3597     -0.00000
     12       6.9059     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6391      1.00000
      2      -4.2646      1.00000
      3      -2.3105      1.00000
      4       0.1009      1.00000
      5       0.6569      1.00000
      6       1.8991      1.00000
      7       3.1461     -0.01230
      8       3.6523     -0.00000
      9       4.0134     -0.00000
     10       4.8304     -0.00000
     11       6.3597     -0.00000
     12       6.9059     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9338      1.00000
      2      -2.8996      1.00000
      3      -1.5984      1.00000
      4      -1.5680      1.00000
      5       0.0378      1.00000
      6       0.9094      1.00000
      7       2.6822      0.84845
      8       2.9878     -0.03101
      9       3.8576     -0.00000
     10       4.7740     -0.00000
     11       6.1589     -0.00000
     12       6.4595     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9338      1.00000
      2      -2.8996      1.00000
      3      -1.5984      1.00000
      4      -1.5680      1.00000
      5       0.0378      1.00000
      6       0.9094      1.00000
      7       2.6822      0.84845
      8       2.9878     -0.03101
      9       3.8576     -0.00000
     10       4.7740     -0.00000
     11       6.1589     -0.00000
     12       6.4595     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9338      1.00000
      2      -2.8996      1.00000
      3      -1.5984      1.00000
      4      -1.5680      1.00000
      5       0.0378      1.00000
      6       0.9094      1.00000
      7       2.6822      0.84846
      8       2.9878     -0.03101
      9       3.8576     -0.00000
     10       4.7740     -0.00000
     11       6.1588     -0.00000
     12       6.4595     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2169      1.00000
      2      -1.8627      1.00000
      3      -0.2549      1.00000
      4      -0.2225      1.00000
      5      -0.0802      1.00000
      6       0.9747      1.00000
      7       1.2706      1.00000
      8       2.4448      1.02103
      9       3.6834     -0.00000
     10       3.8093     -0.00000
     11       5.9763     -0.00000
     12       6.1932     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2169      1.00000
      2      -1.8627      1.00000
      3      -0.2549      1.00000
      4      -0.2225      1.00000
      5      -0.0802      1.00000
      6       0.9747      1.00000
      7       1.2706      1.00000
      8       2.4448      1.02103
      9       3.6834     -0.00000
     10       3.8093     -0.00000
     11       5.9762     -0.00000
     12       6.1936     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2169      1.00000
      2      -1.8627      1.00000
      3      -0.2549      1.00000
      4      -0.2225      1.00000
      5      -0.0802      1.00000
      6       0.9747      1.00000
      7       1.2706      1.00000
      8       2.4448      1.02103
      9       3.6834     -0.00000
     10       3.8093     -0.00000
     11       5.9761     -0.00000
     12       6.1939     -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
  8.085  13.803  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.803  23.557  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.803  23.557  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.404 -62.170   0.000  -0.148   0.000  -0.000  -0.011  -0.000
-62.170  33.205  -0.000   0.070  -0.000   0.000   0.007   0.000
  0.000  -0.000   2.100  -0.000  -0.000  -0.326   0.000   0.000
 -0.148   0.070  -0.000   1.661   0.000  -0.000  -0.255  -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
 -0.011   0.007   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.5604: real time    114.4489
    FORNL :  cpu time      0.3424: real time      0.3478
    FORCOR:  cpu time      1.8846: real time      1.8959
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.365E-05 0.278E-05 0.156E+03   0.413E-13 0.249E-13 -.155E+03   -.333E-05 -.289E-05 -.110E+01
   -.468E-06 -.908E-06 0.515E+02   -.137E-12 -.804E-13 -.518E+02   -.605E-07 0.128E-05 0.421E+00
   -.102E-04 -.857E-05 -.530E+02   0.139E-12 0.876E-13 0.532E+02   0.123E-04 0.934E-05 -.173E+00
   -.760E-05 -.668E-05 -.154E+03   -.424E-13 -.272E-13 0.153E+03   0.903E-05 0.753E-05 0.836E+00
 -----------------------------------------------------------------------------------------------
   -.150E-04 -.139E-04 -.624E-02   0.721E-15 0.484E-14 0.000E+00   0.179E-04 0.153E-04 -.130E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001     -0.150271
      1.42873      0.82488      2.33311        -0.000001      0.000000      0.113813
      2.85746      1.64976      4.64004         0.000002      0.000000      0.018172
      0.00000      0.00000      7.02804         0.000000      0.000000      0.018286
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000002     -0.019463


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97592454 eV

  energy  without entropy=      -10.97872067  energy(sigma->0) =      -10.97685658
 
 d Force = 0.6839459E-04[ 0.705E-04, 0.663E-04]  d Energy = 0.8945148E-04-0.211E-04
 d Force = 0.5351289E+00[ 0.535E+00, 0.535E+00]  d Ewald  = 0.5351289E+00-0.823E-08


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


    POTLOK:  cpu time      1.8816: real time      1.8930


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.321E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.9812
 eigenvalue spectrum of G is  2.3153  5.6472


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


    WAVPRE:  cpu time      0.0054: real time      0.0517
    FEWALD:  cpu time      0.0003: real time      0.0002
    ORTHCH:  cpu time      0.0344: real time      0.0346
    POTLOK:  cpu time      1.8803: real time      1.8922
    EDDIAG:  cpu time    154.7262: real time    156.1127
    CHARGE:  cpu time      0.1548: real time      0.1563
 writing wavefunctions
     LOOP+:  cpu time   1679.9577: real time   1695.3021


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


    POTLOK:  cpu time      0.6424: real time      0.6482
    SETDIJ:  cpu time      1.2314: real time      1.2369
    TRIAL :  cpu time    154.0329: real time    155.4197
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.0683: real time    157.4687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1877286E-03  (-0.5890667E-03)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0018194 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.21920829
  -Hartree energ DENC   =      -505.61834389
  -exchange      EXHF   =        26.46078231
  -V(xc)+E(xc)   XCENC  =       -66.90183568
  PAW double counting   =     81732.42362179   -81651.65751696
  entropy T*S    EENTRO =         0.00263886
  eigenvalues    EBANDS =       -34.81372126
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97573321 eV

  energy without entropy =      -10.97837207  energy(sigma->0) =      -10.97661283
  exchange ACFDT corr.  =        -0.00036886  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6482
    SETDIJ:  cpu time      1.2346: real time      1.2401
    TRIAL :  cpu time    154.1758: real time    155.5477
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1546: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.2102: real time    157.5955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1450333E-03  (-0.4515325E-04)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0018173 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.21920829
  -Hartree energ DENC   =      -505.55384963
  -exchange      EXHF   =        26.46035918
  -V(xc)+E(xc)   XCENC  =       -66.90198732
  PAW double counting   =     81735.04014921   -81654.27402288
  entropy T*S    EENTRO =         0.00262198
  eigenvalues    EBANDS =       -34.87780710
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97587825 eV

  energy without entropy =      -10.97850023  energy(sigma->0) =      -10.97675224
  exchange ACFDT corr.  =        -0.00037011  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6483
    SETDIJ:  cpu time      1.2372: real time      1.2430
    TRIAL :  cpu time    154.3215: real time    155.7021
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1545: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    156.3585: real time    157.7519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3720466E-04  (-0.1544164E-03)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0018168 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.21920829
  -Hartree energ DENC   =      -505.50703877
  -exchange      EXHF   =        26.45989160
  -V(xc)+E(xc)   XCENC  =       -66.90214355
  PAW double counting   =     81738.71756629   -81657.95142708
  entropy T*S    EENTRO =         0.00261620
  eigenvalues    EBANDS =       -34.92402737
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97591545 eV

  energy without entropy =      -10.97853165  energy(sigma->0) =      -10.97678752
  exchange ACFDT corr.  =        -0.00037955  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6485
    SETDIJ:  cpu time      1.2362: real time      1.2416
    TRIAL :  cpu time    153.9677: real time    155.3633
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1551: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.0045: real time    157.4127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3458568E-04  (-0.2125089E-04)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0018166 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.21920829
  -Hartree energ DENC   =      -505.50903875
  -exchange      EXHF   =        26.45972178
  -V(xc)+E(xc)   XCENC  =       -66.90219828
  PAW double counting   =     81742.28100962   -81661.51489041
  entropy T*S    EENTRO =         0.00263467
  eigenvalues    EBANDS =       -34.92181163
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97595004 eV

  energy without entropy =      -10.97858470  energy(sigma->0) =      -10.97682826
  exchange ACFDT corr.  =        -0.00038325  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2306: real time      1.2360
    TRIAL :  cpu time    153.9501: real time    155.3263
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1548: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    155.9810: real time    157.3699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1712126E-04  (-0.3858264E-04)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0018160 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.21920829
  -Hartree energ DENC   =      -505.53346944
  -exchange      EXHF   =        26.45984599
  -V(xc)+E(xc)   XCENC  =       -66.90216102
  PAW double counting   =     81745.60611960   -81664.84002622
  entropy T*S    EENTRO =         0.00265096
  eigenvalues    EBANDS =       -34.89755218
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97596716 eV

  energy without entropy =      -10.97861812  energy(sigma->0) =      -10.97685081
  exchange ACFDT corr.  =        -0.00037486  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2367: real time      1.2423
    TRIAL :  cpu time    154.3782: real time    155.7614
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.3935: real time    155.7793
    CHARGE:  cpu time      0.1547: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    310.8084: real time    313.5907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7368144E-05  (-0.7356696E-05)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0018150 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.21920829
  -Hartree energ DENC   =      -505.54721064
  -exchange      EXHF   =        26.46001641
  -V(xc)+E(xc)   XCENC  =       -66.90211506
  PAW double counting   =     81749.58526884   -81668.81917529
  entropy T*S    EENTRO =         0.00264925
  eigenvalues    EBANDS =       -34.88402774
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97597453 eV

  energy without entropy =      -10.97862377  energy(sigma->0) =      -10.97685761
  exchange ACFDT corr.  =        -0.00036734  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0938


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4516       2 -70.3698       3 -70.3986       4 -70.5109
 
 
 
 E-fermi :   2.7733     XC(G=0):  -4.7844     alpha+bet : -8.1680

 Fermi energy:         2.7732941983

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3618      1.00000
      2     -10.0073      1.00000
      3      -8.0548      1.00000
      4      -5.2507      1.00000
      5      -1.9403      1.00000
      6       2.0074      1.00000
      7       4.5080     -0.00000
      8       6.5250     -0.00000
      9       6.6981     -0.00000
     10      10.8323      0.00000
     11      10.8566      0.00000
     12      15.5448      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0616      1.00000
      2      -9.7061      1.00000
      3      -7.7516      1.00000
      4      -4.9416      1.00000
      5      -1.6368      1.00000
      6       2.3077      1.00245
      7       4.7644     -0.00000
      8       6.7742     -0.00000
      9       6.9418     -0.00000
     10      10.9673      0.00000
     11      11.0732      0.00000
     12      11.9743      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0616      1.00000
      2      -9.7061      1.00000
      3      -7.7516      1.00000
      4      -4.9416      1.00000
      5      -1.6368      1.00000
      6       2.3077      1.00245
      7       4.7644     -0.00000
      8       6.7742     -0.00000
      9       6.9418     -0.00000
     10      10.9673      0.00000
     11      11.0732      0.00000
     12      11.9743      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0616      1.00000
      2      -9.7061      1.00000
      3      -7.7516      1.00000
      4      -4.9416      1.00000
      5      -1.6368      1.00000
      6       2.3077      1.00245
      7       4.7644     -0.00000
      8       6.7742     -0.00000
      9       6.9418     -0.00000
     10      10.9673      0.00000
     11      11.0732      0.00000
     12      11.9743      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1607      1.00000
      2      -8.8018      1.00000
      3      -6.8419      1.00000
      4      -4.0178      1.00000
      5      -0.7325      1.00000
      6       3.1545     -0.01059
      7       5.4989     -0.00000
      8       7.2159     -0.00000
      9       7.5841     -0.00000
     10       8.1014     -0.00000
     11       8.7736      0.00000
     12      10.4178      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1607      1.00000
      2      -8.8018      1.00000
      3      -6.8419      1.00000
      4      -4.0178      1.00000
      5      -0.7325      1.00000
      6       3.1545     -0.01059
      7       5.4989     -0.00000
      8       7.2159     -0.00000
      9       7.5841     -0.00000
     10       8.1014     -0.00000
     11       8.7736      0.00000
     12      10.4178      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1607      1.00000
      2      -8.8018      1.00000
      3      -6.8419      1.00000
      4      -4.0178      1.00000
      5      -0.7325      1.00000
      6       3.1545     -0.01059
      7       5.4989     -0.00000
      8       7.2159     -0.00000
      9       7.5841     -0.00000
     10       8.1014     -0.00000
     11       8.7736      0.00000
     12      10.4178      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6567      1.00000
      2      -7.2916      1.00000
      3      -5.3244      1.00000
      4      -2.4930      1.00000
      5       0.7250      1.00000
      6       3.2610     -0.00157
      7       4.5227     -0.00000
      8       5.0244     -0.00000
      9       6.4537     -0.00000
     10       6.9434     -0.00000
     11       8.7624      0.00000
     12       9.9529      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6567      1.00000
      2      -7.2916      1.00000
      3      -5.3244      1.00000
      4      -2.4930      1.00000
      5       0.7250      1.00000
      6       3.2610     -0.00157
      7       4.5227     -0.00000
      8       5.0244     -0.00000
      9       6.4537     -0.00000
     10       6.9434     -0.00000
     11       8.7645      0.00000
     12      10.1899      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6567      1.00000
      2      -7.2916      1.00000
      3      -5.3244      1.00000
      4      -2.4930      1.00000
      5       0.7250      1.00000
      6       3.2610     -0.00157
      7       4.5227     -0.00000
      8       5.0244     -0.00000
      9       6.4537     -0.00000
     10       6.9434     -0.00000
     11       8.7539      0.00000
     12       9.8169      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5439      1.00000
      2      -5.1709      1.00000
      3      -3.2102      1.00000
      4      -0.7647      1.00000
      5      -0.2218      1.00000
      6       1.0687      1.00000
      7       2.8564      0.17888
      8       3.0722     -0.02786
      9       5.5473     -0.00000
     10       6.5290     -0.00000
     11       8.2813      0.00000
     12       9.9186      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5439      1.00000
      2      -5.1709      1.00000
      3      -3.2102      1.00000
      4      -0.7647      1.00000
      5      -0.2218      1.00000
      6       1.0687      1.00000
      7       2.8564      0.17888
      8       3.0722     -0.02786
      9       5.5473     -0.00000
     10       6.5290     -0.00000
     11       8.2813      0.00000
     12       9.9806      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5439      1.00000
      2      -5.1709      1.00000
      3      -3.2102      1.00000
      4      -0.7647      1.00000
      5      -0.2218      1.00000
      6       1.0687      1.00000
      7       2.8564      0.17887
      8       3.0722     -0.02786
      9       5.5473     -0.00000
     10       6.5290     -0.00000
     11       8.2812      0.00000
     12       9.4885      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8334      1.00000
      2      -3.8076      1.00000
      3      -2.4969      1.00000
      4      -2.4528      1.00000
      5      -0.8206      1.00000
      6       0.0308      1.00000
      7       2.3777      1.00858
      8       2.6445      0.93900
      9       5.2634     -0.00000
     10       5.6648     -0.00000
     11       8.4515      0.00000
     12       9.6673      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8334      1.00000
      2      -3.8076      1.00000
      3      -2.4969      1.00000
      4      -2.4528      1.00000
      5      -0.8206      1.00000
      6       0.0308      1.00000
      7       2.3777      1.00858
      8       2.6445      0.93900
      9       5.2634     -0.00000
     10       5.6648     -0.00000
     11       8.4515      0.00000
     12       9.5414      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8334      1.00000
      2      -3.8076      1.00000
      3      -2.4969      1.00000
      4      -2.4528      1.00000
      5      -0.8206      1.00000
      6       0.0308      1.00000
      7       2.3777      1.00858
      8       2.6445      0.93900
      9       5.2634     -0.00000
     10       5.6648     -0.00000
     11       8.4515      0.00000
     12       9.3786      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4611      1.00000
      2      -9.1033      1.00000
      3      -7.1452      1.00000
      4      -4.3251      1.00000
      5      -1.0327      1.00000
      6       2.8828      0.10310
      7       5.2661     -0.00000
      8       7.2520     -0.00000
      9       7.3989     -0.00000
     10       9.9155      0.00000
     11       9.9437      0.00000
     12      10.8897      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4611      1.00000
      2      -9.1033      1.00000
      3      -7.1452      1.00000
      4      -4.3251      1.00000
      5      -1.0327      1.00000
      6       2.8828      0.10310
      7       5.2661     -0.00000
      8       7.2520     -0.00000
      9       7.3989     -0.00000
     10       9.9155      0.00000
     11       9.9436      0.00000
     12      10.8818      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4611      1.00000
      2      -9.1033      1.00000
      3      -7.1452      1.00000
      4      -4.3251      1.00000
      5      -1.0327      1.00000
      6       2.8828      0.10310
      7       5.2661     -0.00000
      8       7.2520     -0.00000
      9       7.3989     -0.00000
     10       9.9155      0.00000
     11       9.9436      0.00000
     12      10.8843      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2587      1.00000
      2      -7.8963      1.00000
      3      -5.9315      1.00000
      4      -3.0989      1.00000
      5       0.1591      1.00000
      6       3.8907     -0.00000
      7       5.6037     -0.00000
      8       6.4174     -0.00000
      9       6.9383     -0.00000
     10       7.9976     -0.00000
     11       8.4034      0.00000
     12       8.5491      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2587      1.00000
      2      -7.8963      1.00000
      3      -5.9315      1.00000
      4      -3.0989      1.00000
      5       0.1591      1.00000
      6       3.8907     -0.00000
      7       5.6037     -0.00000
      8       6.4174     -0.00000
      9       6.9383     -0.00000
     10       7.9976     -0.00000
     11       8.4034      0.00000
     12       8.5491      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2587      1.00000
      2      -7.8963      1.00000
      3      -5.9315      1.00000
      4      -3.0989      1.00000
      5       0.1591      1.00000
      6       3.8907     -0.00000
      7       5.6037     -0.00000
      8       6.4174     -0.00000
      9       6.9383     -0.00000
     10       7.9976     -0.00000
     11       8.4034      0.00000
     12       8.5491      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2587      1.00000
      2      -7.8963      1.00000
      3      -5.9315      1.00000
      4      -3.0989      1.00000
      5       0.1591      1.00000
      6       3.8907     -0.00000
      7       5.6037     -0.00000
      8       6.4174     -0.00000
      9       6.9383     -0.00000
     10       7.9976     -0.00000
     11       8.4034      0.00000
     12       8.5491      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2587      1.00000
      2      -7.8963      1.00000
      3      -5.9315      1.00000
      4      -3.0989      1.00000
      5       0.1591      1.00000
      6       3.8907     -0.00000
      7       5.6037     -0.00000
      8       6.4174     -0.00000
      9       6.9383     -0.00000
     10       7.9976     -0.00000
     11       8.4034      0.00000
     12       8.5491      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2587      1.00000
      2      -7.8963      1.00000
      3      -5.9315      1.00000
      4      -3.0989      1.00000
      5       0.1591      1.00000
      6       3.8907     -0.00000
      7       5.6037     -0.00000
      8       6.4174     -0.00000
      9       6.9383     -0.00000
     10       7.9976     -0.00000
     11       8.4034      0.00000
     12       8.5491      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.0808      1.00000
      3      -4.1117      1.00000
      4      -1.3046      1.00000
      5       1.3519      1.00000
      6       2.1544      1.00005
      7       3.1373     -0.01356
      8       4.8817     -0.00000
      9       5.6421     -0.00000
     10       7.0844     -0.00000
     11       7.4714     -0.00000
     12       8.1357     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.0808      1.00000
      3      -4.1117      1.00000
      4      -1.3046      1.00000
      5       1.3519      1.00000
      6       2.1544      1.00005
      7       3.1373     -0.01356
      8       4.8817     -0.00000
      9       5.6421     -0.00000
     10       7.0844     -0.00000
     11       7.4714     -0.00000
     12       8.1357     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.0808      1.00000
      3      -4.1117      1.00000
      4      -1.3046      1.00000
      5       1.3519      1.00000
      6       2.1544      1.00005
      7       3.1373     -0.01356
      8       4.8817     -0.00000
      9       5.6421     -0.00000
     10       7.0844     -0.00000
     11       7.4714     -0.00000
     12       8.1357     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.0808      1.00000
      3      -4.1117      1.00000
      4      -1.3046      1.00000
      5       1.3519      1.00000
      6       2.1544      1.00005
      7       3.1373     -0.01356
      8       4.8817     -0.00000
      9       5.6421     -0.00000
     10       7.0844     -0.00000
     11       7.4714     -0.00000
     12       8.1357     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.0808      1.00000
      3      -4.1117      1.00000
      4      -1.3046      1.00000
      5       1.3519      1.00000
      6       2.1544      1.00005
      7       3.1373     -0.01356
      8       4.8817     -0.00000
      9       5.6421     -0.00000
     10       7.0844     -0.00000
     11       7.4714     -0.00000
     12       8.1357     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.0808      1.00000
      3      -4.1117      1.00000
      4      -1.3046      1.00000
      5       1.3519      1.00000
      6       2.1544      1.00005
      7       3.1373     -0.01356
      8       4.8817     -0.00000
      9       5.6421     -0.00000
     10       7.0844     -0.00000
     11       7.4714     -0.00000
     12       8.1357     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0301      1.00000
      2      -3.6596      1.00000
      3      -2.0219      1.00000
      4      -1.7716      1.00000
      5      -0.6214      1.00000
      6       1.0920      1.00000
      7       1.7315      1.00000
      8       4.1265     -0.00000
      9       4.3610     -0.00000
     10       6.5648     -0.00000
     11       7.0554     -0.00000
     12       7.8276     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0301      1.00000
      2      -3.6596      1.00000
      3      -2.0219      1.00000
      4      -1.7716      1.00000
      5      -0.6214      1.00000
      6       1.0920      1.00000
      7       1.7315      1.00000
      8       4.1265     -0.00000
      9       4.3610     -0.00000
     10       6.5648     -0.00000
     11       7.0554     -0.00000
     12       7.8276     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0301      1.00000
      2      -3.6596      1.00000
      3      -2.0219      1.00000
      4      -1.7716      1.00000
      5      -0.6214      1.00000
      6       1.0920      1.00000
      7       1.7315      1.00000
      8       4.1265     -0.00000
      9       4.3610     -0.00000
     10       6.5648     -0.00000
     11       7.0554     -0.00000
     12       7.8276     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0301      1.00000
      2      -3.6596      1.00000
      3      -2.0219      1.00000
      4      -1.7716      1.00000
      5      -0.6214      1.00000
      6       1.0920      1.00000
      7       1.7315      1.00000
      8       4.1265     -0.00000
      9       4.3610     -0.00000
     10       6.5648     -0.00000
     11       7.0554     -0.00000
     12       7.8276     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0301      1.00000
      2      -3.6596      1.00000
      3      -2.0219      1.00000
      4      -1.7716      1.00000
      5      -0.6214      1.00000
      6       1.0920      1.00000
      7       1.7315      1.00000
      8       4.1265     -0.00000
      9       4.3610     -0.00000
     10       6.5648     -0.00000
     11       7.0554     -0.00000
     12       7.8276     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0301      1.00000
      2      -3.6596      1.00000
      3      -2.0219      1.00000
      4      -1.7716      1.00000
      5      -0.6214      1.00000
      6       1.0920      1.00000
      7       1.7315      1.00000
      8       4.1265     -0.00000
      9       4.3610     -0.00000
     10       6.5648     -0.00000
     11       7.0554     -0.00000
     12       7.8276     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7523      1.00000
      2      -6.3841      1.00000
      3      -4.4141      1.00000
      4      -1.5872      1.00000
      5       1.5725      1.00000
      6       3.9866     -0.00000
      7       4.2401     -0.00000
      8       5.2923     -0.00000
      9       5.5105     -0.00000
     10       6.0119     -0.00000
     11       7.0898     -0.00000
     12       7.3963     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7523      1.00000
      2      -6.3841      1.00000
      3      -4.4141      1.00000
      4      -1.5872      1.00000
      5       1.5725      1.00000
      6       3.9866     -0.00000
      7       4.2401     -0.00000
      8       5.2923     -0.00000
      9       5.5105     -0.00000
     10       6.0119     -0.00000
     11       7.0898     -0.00000
     12       7.3963     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7523      1.00000
      2      -6.3841      1.00000
      3      -4.4141      1.00000
      4      -1.5872      1.00000
      5       1.5725      1.00000
      6       3.9866     -0.00000
      7       4.2401     -0.00000
      8       5.2923     -0.00000
      9       5.5105     -0.00000
     10       6.0119     -0.00000
     11       7.0898     -0.00000
     12       7.3963     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6356      1.00000
      2      -4.2640      1.00000
      3      -2.3101      1.00000
      4       0.1027      1.00000
      5       0.6578      1.00000
      6       1.8996      1.00000
      7       3.1486     -0.01194
      8       3.6531     -0.00000
      9       4.0136     -0.00000
     10       4.8306     -0.00000
     11       6.3590     -0.00000
     12       6.9054     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6356      1.00000
      2      -4.2640      1.00000
      3      -2.3101      1.00000
      4       0.1027      1.00000
      5       0.6578      1.00000
      6       1.8996      1.00000
      7       3.1486     -0.01194
      8       3.6531     -0.00000
      9       4.0136     -0.00000
     10       4.8306     -0.00000
     11       6.3590     -0.00000
     12       6.9054     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6356      1.00000
      2      -4.2640      1.00000
      3      -2.3101      1.00000
      4       0.1027      1.00000
      5       0.6578      1.00000
      6       1.8996      1.00000
      7       3.1486     -0.01194
      8       3.6531     -0.00000
      9       4.0136     -0.00000
     10       4.8306     -0.00000
     11       6.3590     -0.00000
     12       6.9054     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6356      1.00000
      2      -4.2640      1.00000
      3      -2.3101      1.00000
      4       0.1027      1.00000
      5       0.6578      1.00000
      6       1.8996      1.00000
      7       3.1486     -0.01194
      8       3.6531     -0.00000
      9       4.0136     -0.00000
     10       4.8306     -0.00000
     11       6.3590     -0.00000
     12       6.9054     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6356      1.00000
      2      -4.2640      1.00000
      3      -2.3101      1.00000
      4       0.1027      1.00000
      5       0.6578      1.00000
      6       1.8996      1.00000
      7       3.1486     -0.01194
      8       3.6531     -0.00000
      9       4.0136     -0.00000
     10       4.8306     -0.00000
     11       6.3590     -0.00000
     12       6.9054     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6356      1.00000
      2      -4.2640      1.00000
      3      -2.3101      1.00000
      4       0.1027      1.00000
      5       0.6578      1.00000
      6       1.8996      1.00000
      7       3.1486     -0.01194
      8       3.6531     -0.00000
      9       4.0136     -0.00000
     10       4.8306     -0.00000
     11       6.3590     -0.00000
     12       6.9054     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9302      1.00000
      2      -2.8959      1.00000
      3      -1.5969      1.00000
      4      -1.5683      1.00000
      5       0.0383      1.00000
      6       0.9097      1.00000
      7       2.6853      0.84247
      8       2.9868     -0.03099
      9       3.8568     -0.00000
     10       4.7740     -0.00000
     11       6.1586     -0.00000
     12       6.4598     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9302      1.00000
      2      -2.8959      1.00000
      3      -1.5969      1.00000
      4      -1.5683      1.00000
      5       0.0383      1.00000
      6       0.9097      1.00000
      7       2.6853      0.84247
      8       2.9868     -0.03099
      9       3.8568     -0.00000
     10       4.7740     -0.00000
     11       6.1586     -0.00000
     12       6.4598     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9302      1.00000
      2      -2.8959      1.00000
      3      -1.5969      1.00000
      4      -1.5683      1.00000
      5       0.0383      1.00000
      6       0.9097      1.00000
      7       2.6853      0.84247
      8       2.9868     -0.03100
      9       3.8568     -0.00000
     10       4.7740     -0.00000
     11       6.1586     -0.00000
     12       6.4598     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2132      1.00000
      2      -1.8621      1.00000
      3      -0.2511      1.00000
      4      -0.2184      1.00000
      5      -0.0797      1.00000
      6       0.9754      1.00000
      7       1.2708      1.00000
      8       2.4448      1.02122
      9       3.6821     -0.00000
     10       3.8096     -0.00000
     11       5.9757     -0.00000
     12       6.1911     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2132      1.00000
      2      -1.8621      1.00000
      3      -0.2511      1.00000
      4      -0.2184      1.00000
      5      -0.0797      1.00000
      6       0.9754      1.00000
      7       1.2708      1.00000
      8       2.4448      1.02122
      9       3.6821     -0.00000
     10       3.8096     -0.00000
     11       5.9744     -0.00000
     12       6.1868     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2132      1.00000
      2      -1.8621      1.00000
      3      -0.2511      1.00000
      4      -0.2184      1.00000
      5      -0.0797      1.00000
      6       0.9754      1.00000
      7       1.2708      1.00000
      8       2.4448      1.02122
      9       3.6821     -0.00000
     10       3.8096     -0.00000
     11       5.9733     -0.00000
     12       6.1911     -0.00000
 Fermi energy:         2.7732941983

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3618      1.00000
      2     -10.0073      1.00000
      3      -8.0548      1.00000
      4      -5.2507      1.00000
      5      -1.9403      1.00000
      6       2.0074      1.00000
      7       4.5080     -0.00000
      8       6.5250     -0.00000
      9       6.6981     -0.00000
     10      10.8323      0.00000
     11      10.8566      0.00000
     12      15.5740      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0616      1.00000
      2      -9.7061      1.00000
      3      -7.7516      1.00000
      4      -4.9416      1.00000
      5      -1.6368      1.00000
      6       2.3077      1.00245
      7       4.7644     -0.00000
      8       6.7742     -0.00000
      9       6.9418     -0.00000
     10      10.9673      0.00000
     11      11.0732      0.00000
     12      11.9743      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0616      1.00000
      2      -9.7061      1.00000
      3      -7.7516      1.00000
      4      -4.9416      1.00000
      5      -1.6368      1.00000
      6       2.3077      1.00245
      7       4.7644     -0.00000
      8       6.7742     -0.00000
      9       6.9418     -0.00000
     10      10.9673      0.00000
     11      11.0732      0.00000
     12      11.9743      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0616      1.00000
      2      -9.7061      1.00000
      3      -7.7516      1.00000
      4      -4.9416      1.00000
      5      -1.6368      1.00000
      6       2.3077      1.00245
      7       4.7644     -0.00000
      8       6.7742     -0.00000
      9       6.9418     -0.00000
     10      10.9673      0.00000
     11      11.0732      0.00000
     12      11.9743      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1607      1.00000
      2      -8.8018      1.00000
      3      -6.8419      1.00000
      4      -4.0178      1.00000
      5      -0.7325      1.00000
      6       3.1545     -0.01059
      7       5.4990     -0.00000
      8       7.2159     -0.00000
      9       7.5841     -0.00000
     10       8.1014     -0.00000
     11       8.7736      0.00000
     12      10.4178      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1607      1.00000
      2      -8.8018      1.00000
      3      -6.8419      1.00000
      4      -4.0178      1.00000
      5      -0.7325      1.00000
      6       3.1545     -0.01059
      7       5.4989     -0.00000
      8       7.2159     -0.00000
      9       7.5841     -0.00000
     10       8.1014     -0.00000
     11       8.7736      0.00000
     12      10.4178      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1607      1.00000
      2      -8.8018      1.00000
      3      -6.8419      1.00000
      4      -4.0178      1.00000
      5      -0.7325      1.00000
      6       3.1545     -0.01059
      7       5.4990     -0.00000
      8       7.2159     -0.00000
      9       7.5841     -0.00000
     10       8.1014     -0.00000
     11       8.7736      0.00000
     12      10.4178      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6567      1.00000
      2      -7.2916      1.00000
      3      -5.3244      1.00000
      4      -2.4930      1.00000
      5       0.7250      1.00000
      6       3.2610     -0.00157
      7       4.5227     -0.00000
      8       5.0244     -0.00000
      9       6.4537     -0.00000
     10       6.9434     -0.00000
     11       8.7279      0.00000
     12       9.1103      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6567      1.00000
      2      -7.2916      1.00000
      3      -5.3244      1.00000
      4      -2.4930      1.00000
      5       0.7250      1.00000
      6       3.2610     -0.00157
      7       4.5227     -0.00000
      8       5.0244     -0.00000
      9       6.4537     -0.00000
     10       6.9434     -0.00000
     11       8.7264      0.00000
     12       9.1379      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6567      1.00000
      2      -7.2916      1.00000
      3      -5.3244      1.00000
      4      -2.4930      1.00000
      5       0.7250      1.00000
      6       3.2610     -0.00157
      7       4.5227     -0.00000
      8       5.0244     -0.00000
      9       6.4537     -0.00000
     10       6.9434     -0.00000
     11       8.7397      0.00000
     12       9.3356      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5439      1.00000
      2      -5.1709      1.00000
      3      -3.2102      1.00000
      4      -0.7647      1.00000
      5      -0.2218      1.00000
      6       1.0687      1.00000
      7       2.8564      0.17888
      8       3.0722     -0.02786
      9       5.5473     -0.00000
     10       6.5290     -0.00000
     11       8.2807      0.00000
     12       9.0326      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5439      1.00000
      2      -5.1709      1.00000
      3      -3.2102      1.00000
      4      -0.7647      1.00000
      5      -0.2218      1.00000
      6       1.0687      1.00000
      7       2.8564      0.17888
      8       3.0722     -0.02786
      9       5.5473     -0.00000
     10       6.5290     -0.00000
     11       8.2810      0.00000
     12       9.3693      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5439      1.00000
      2      -5.1709      1.00000
      3      -3.2102      1.00000
      4      -0.7647      1.00000
      5      -0.2218      1.00000
      6       1.0687      1.00000
      7       2.8564      0.17888
      8       3.0722     -0.02786
      9       5.5473     -0.00000
     10       6.5290     -0.00000
     11       8.2809      0.00000
     12       9.2189      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8334      1.00000
      2      -3.8076      1.00000
      3      -2.4969      1.00000
      4      -2.4528      1.00000
      5      -0.8206      1.00000
      6       0.0308      1.00000
      7       2.3777      1.00858
      8       2.6445      0.93899
      9       5.2634     -0.00000
     10       5.6648     -0.00000
     11       8.4515      0.00000
     12       9.0085      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8334      1.00000
      2      -3.8076      1.00000
      3      -2.4969      1.00000
      4      -2.4528      1.00000
      5      -0.8206      1.00000
      6       0.0308      1.00000
      7       2.3777      1.00858
      8       2.6445      0.93899
      9       5.2634     -0.00000
     10       5.6648     -0.00000
     11       8.4515      0.00000
     12       9.4901      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8334      1.00000
      2      -3.8076      1.00000
      3      -2.4969      1.00000
      4      -2.4528      1.00000
      5      -0.8206      1.00000
      6       0.0308      1.00000
      7       2.3777      1.00858
      8       2.6445      0.93899
      9       5.2634     -0.00000
     10       5.6648     -0.00000
     11       8.4515      0.00000
     12       9.3454      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4611      1.00000
      2      -9.1033      1.00000
      3      -7.1452      1.00000
      4      -4.3251      1.00000
      5      -1.0327      1.00000
      6       2.8828      0.10309
      7       5.2661     -0.00000
      8       7.2520     -0.00000
      9       7.3989     -0.00000
     10       9.9155      0.00000
     11       9.9436      0.00000
     12      10.8713      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4611      1.00000
      2      -9.1033      1.00000
      3      -7.1452      1.00000
      4      -4.3251      1.00000
      5      -1.0327      1.00000
      6       2.8828      0.10309
      7       5.2661     -0.00000
      8       7.2520     -0.00000
      9       7.3989     -0.00000
     10       9.9155      0.00000
     11       9.9436      0.00000
     12      10.8526      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4611      1.00000
      2      -9.1033      1.00000
      3      -7.1452      1.00000
      4      -4.3251      1.00000
      5      -1.0327      1.00000
      6       2.8828      0.10309
      7       5.2661     -0.00000
      8       7.2520     -0.00000
      9       7.3989     -0.00000
     10       9.9155      0.00000
     11       9.9436      0.00000
     12      10.8647      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2587      1.00000
      2      -7.8963      1.00000
      3      -5.9315      1.00000
      4      -3.0989      1.00000
      5       0.1591      1.00000
      6       3.8907     -0.00000
      7       5.6037     -0.00000
      8       6.4174     -0.00000
      9       6.9383     -0.00000
     10       7.9976     -0.00000
     11       8.4080      0.00000
     12       8.5532      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2587      1.00000
      2      -7.8963      1.00000
      3      -5.9315      1.00000
      4      -3.0989      1.00000
      5       0.1591      1.00000
      6       3.8907     -0.00000
      7       5.6037     -0.00000
      8       6.4174     -0.00000
      9       6.9383     -0.00000
     10       7.9976     -0.00000
     11       8.4080      0.00000
     12       8.5532      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2587      1.00000
      2      -7.8963      1.00000
      3      -5.9315      1.00000
      4      -3.0989      1.00000
      5       0.1591      1.00000
      6       3.8907     -0.00000
      7       5.6037     -0.00000
      8       6.4174     -0.00000
      9       6.9383     -0.00000
     10       7.9976     -0.00000
     11       8.4080      0.00000
     12       8.5532      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2587      1.00000
      2      -7.8963      1.00000
      3      -5.9315      1.00000
      4      -3.0989      1.00000
      5       0.1591      1.00000
      6       3.8907     -0.00000
      7       5.6037     -0.00000
      8       6.4174     -0.00000
      9       6.9383     -0.00000
     10       7.9976     -0.00000
     11       8.4080      0.00000
     12       8.5532      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2587      1.00000
      2      -7.8963      1.00000
      3      -5.9315      1.00000
      4      -3.0989      1.00000
      5       0.1591      1.00000
      6       3.8907     -0.00000
      7       5.6037     -0.00000
      8       6.4174     -0.00000
      9       6.9383     -0.00000
     10       7.9976     -0.00000
     11       8.4080      0.00000
     12       8.5532      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2587      1.00000
      2      -7.8963      1.00000
      3      -5.9315      1.00000
      4      -3.0989      1.00000
      5       0.1591      1.00000
      6       3.8907     -0.00000
      7       5.6037     -0.00000
      8       6.4174     -0.00000
      9       6.9383     -0.00000
     10       7.9976     -0.00000
     11       8.4080      0.00000
     12       8.5532      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.0808      1.00000
      3      -4.1117      1.00000
      4      -1.3046      1.00000
      5       1.3519      1.00000
      6       2.1544      1.00005
      7       3.1373     -0.01356
      8       4.8817     -0.00000
      9       5.6421     -0.00000
     10       7.0844     -0.00000
     11       7.4714     -0.00000
     12       8.1353     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.0808      1.00000
      3      -4.1117      1.00000
      4      -1.3046      1.00000
      5       1.3519      1.00000
      6       2.1544      1.00005
      7       3.1373     -0.01356
      8       4.8817     -0.00000
      9       5.6421     -0.00000
     10       7.0844     -0.00000
     11       7.4714     -0.00000
     12       8.1353     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.0808      1.00000
      3      -4.1117      1.00000
      4      -1.3046      1.00000
      5       1.3519      1.00000
      6       2.1544      1.00005
      7       3.1373     -0.01356
      8       4.8817     -0.00000
      9       5.6421     -0.00000
     10       7.0844     -0.00000
     11       7.4714     -0.00000
     12       8.1353     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.0808      1.00000
      3      -4.1117      1.00000
      4      -1.3046      1.00000
      5       1.3519      1.00000
      6       2.1544      1.00005
      7       3.1373     -0.01356
      8       4.8817     -0.00000
      9       5.6421     -0.00000
     10       7.0844     -0.00000
     11       7.4714     -0.00000
     12       8.1353     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.0808      1.00000
      3      -4.1117      1.00000
      4      -1.3046      1.00000
      5       1.3519      1.00000
      6       2.1544      1.00005
      7       3.1373     -0.01356
      8       4.8817     -0.00000
      9       5.6421     -0.00000
     10       7.0844     -0.00000
     11       7.4714     -0.00000
     12       8.1353     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.0808      1.00000
      3      -4.1117      1.00000
      4      -1.3046      1.00000
      5       1.3519      1.00000
      6       2.1544      1.00005
      7       3.1373     -0.01356
      8       4.8817     -0.00000
      9       5.6421     -0.00000
     10       7.0844     -0.00000
     11       7.4714     -0.00000
     12       8.1353     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0301      1.00000
      2      -3.6596      1.00000
      3      -2.0219      1.00000
      4      -1.7716      1.00000
      5      -0.6214      1.00000
      6       1.0920      1.00000
      7       1.7315      1.00000
      8       4.1265     -0.00000
      9       4.3610     -0.00000
     10       6.5648     -0.00000
     11       7.0554     -0.00000
     12       7.8276     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0301      1.00000
      2      -3.6596      1.00000
      3      -2.0219      1.00000
      4      -1.7716      1.00000
      5      -0.6214      1.00000
      6       1.0920      1.00000
      7       1.7315      1.00000
      8       4.1265     -0.00000
      9       4.3610     -0.00000
     10       6.5648     -0.00000
     11       7.0554     -0.00000
     12       7.8276     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0301      1.00000
      2      -3.6596      1.00000
      3      -2.0219      1.00000
      4      -1.7716      1.00000
      5      -0.6214      1.00000
      6       1.0920      1.00000
      7       1.7315      1.00000
      8       4.1265     -0.00000
      9       4.3610     -0.00000
     10       6.5648     -0.00000
     11       7.0554     -0.00000
     12       7.8276     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0301      1.00000
      2      -3.6596      1.00000
      3      -2.0219      1.00000
      4      -1.7716      1.00000
      5      -0.6214      1.00000
      6       1.0920      1.00000
      7       1.7315      1.00000
      8       4.1265     -0.00000
      9       4.3610     -0.00000
     10       6.5648     -0.00000
     11       7.0554     -0.00000
     12       7.8276     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0301      1.00000
      2      -3.6596      1.00000
      3      -2.0219      1.00000
      4      -1.7716      1.00000
      5      -0.6214      1.00000
      6       1.0920      1.00000
      7       1.7315      1.00000
      8       4.1265     -0.00000
      9       4.3610     -0.00000
     10       6.5648     -0.00000
     11       7.0554     -0.00000
     12       7.8276     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0301      1.00000
      2      -3.6596      1.00000
      3      -2.0219      1.00000
      4      -1.7716      1.00000
      5      -0.6214      1.00000
      6       1.0920      1.00000
      7       1.7315      1.00000
      8       4.1265     -0.00000
      9       4.3610     -0.00000
     10       6.5648     -0.00000
     11       7.0554     -0.00000
     12       7.8276     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7523      1.00000
      2      -6.3841      1.00000
      3      -4.4141      1.00000
      4      -1.5872      1.00000
      5       1.5725      1.00000
      6       3.9866     -0.00000
      7       4.2401     -0.00000
      8       5.2923     -0.00000
      9       5.5105     -0.00000
     10       6.0119     -0.00000
     11       7.0898     -0.00000
     12       7.3963     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7523      1.00000
      2      -6.3841      1.00000
      3      -4.4141      1.00000
      4      -1.5872      1.00000
      5       1.5725      1.00000
      6       3.9866     -0.00000
      7       4.2401     -0.00000
      8       5.2923     -0.00000
      9       5.5105     -0.00000
     10       6.0119     -0.00000
     11       7.0898     -0.00000
     12       7.3963     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7523      1.00000
      2      -6.3841      1.00000
      3      -4.4141      1.00000
      4      -1.5872      1.00000
      5       1.5725      1.00000
      6       3.9866     -0.00000
      7       4.2401     -0.00000
      8       5.2923     -0.00000
      9       5.5105     -0.00000
     10       6.0119     -0.00000
     11       7.0898     -0.00000
     12       7.3963     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6356      1.00000
      2      -4.2640      1.00000
      3      -2.3101      1.00000
      4       0.1027      1.00000
      5       0.6578      1.00000
      6       1.8996      1.00000
      7       3.1486     -0.01194
      8       3.6531     -0.00000
      9       4.0136     -0.00000
     10       4.8306     -0.00000
     11       6.3590     -0.00000
     12       6.9054     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6356      1.00000
      2      -4.2640      1.00000
      3      -2.3101      1.00000
      4       0.1027      1.00000
      5       0.6578      1.00000
      6       1.8996      1.00000
      7       3.1486     -0.01194
      8       3.6531     -0.00000
      9       4.0136     -0.00000
     10       4.8306     -0.00000
     11       6.3590     -0.00000
     12       6.9054     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6356      1.00000
      2      -4.2640      1.00000
      3      -2.3101      1.00000
      4       0.1027      1.00000
      5       0.6578      1.00000
      6       1.8996      1.00000
      7       3.1486     -0.01194
      8       3.6531     -0.00000
      9       4.0136     -0.00000
     10       4.8306     -0.00000
     11       6.3590     -0.00000
     12       6.9054     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6356      1.00000
      2      -4.2640      1.00000
      3      -2.3101      1.00000
      4       0.1027      1.00000
      5       0.6578      1.00000
      6       1.8996      1.00000
      7       3.1486     -0.01194
      8       3.6531     -0.00000
      9       4.0136     -0.00000
     10       4.8306     -0.00000
     11       6.3590     -0.00000
     12       6.9054     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6356      1.00000
      2      -4.2640      1.00000
      3      -2.3101      1.00000
      4       0.1027      1.00000
      5       0.6578      1.00000
      6       1.8996      1.00000
      7       3.1486     -0.01194
      8       3.6531     -0.00000
      9       4.0136     -0.00000
     10       4.8306     -0.00000
     11       6.3590     -0.00000
     12       6.9054     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6356      1.00000
      2      -4.2640      1.00000
      3      -2.3101      1.00000
      4       0.1027      1.00000
      5       0.6578      1.00000
      6       1.8996      1.00000
      7       3.1486     -0.01194
      8       3.6531     -0.00000
      9       4.0136     -0.00000
     10       4.8306     -0.00000
     11       6.3590     -0.00000
     12       6.9054     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9302      1.00000
      2      -2.8959      1.00000
      3      -1.5969      1.00000
      4      -1.5683      1.00000
      5       0.0383      1.00000
      6       0.9097      1.00000
      7       2.6853      0.84246
      8       2.9868     -0.03100
      9       3.8568     -0.00000
     10       4.7740     -0.00000
     11       6.1586     -0.00000
     12       6.4598     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9302      1.00000
      2      -2.8959      1.00000
      3      -1.5969      1.00000
      4      -1.5683      1.00000
      5       0.0383      1.00000
      6       0.9097      1.00000
      7       2.6853      0.84246
      8       2.9868     -0.03099
      9       3.8568     -0.00000
     10       4.7740     -0.00000
     11       6.1586     -0.00000
     12       6.4598     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9302      1.00000
      2      -2.8959      1.00000
      3      -1.5969      1.00000
      4      -1.5683      1.00000
      5       0.0383      1.00000
      6       0.9097      1.00000
      7       2.6853      0.84247
      8       2.9868     -0.03099
      9       3.8568     -0.00000
     10       4.7740     -0.00000
     11       6.1586     -0.00000
     12       6.4598     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2132      1.00000
      2      -1.8621      1.00000
      3      -0.2511      1.00000
      4      -0.2184      1.00000
      5      -0.0797      1.00000
      6       0.9754      1.00000
      7       1.2708      1.00000
      8       2.4448      1.02122
      9       3.6821     -0.00000
     10       3.8096     -0.00000
     11       5.9748     -0.00000
     12       6.1918     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2132      1.00000
      2      -1.8621      1.00000
      3      -0.2511      1.00000
      4      -0.2184      1.00000
      5      -0.0797      1.00000
      6       0.9754      1.00000
      7       1.2708      1.00000
      8       2.4448      1.02122
      9       3.6821     -0.00000
     10       3.8096     -0.00000
     11       5.9746     -0.00000
     12       6.1921     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2132      1.00000
      2      -1.8621      1.00000
      3      -0.2511      1.00000
      4      -0.2184      1.00000
      5      -0.0797      1.00000
      6       0.9754      1.00000
      7       1.2708      1.00000
      8       2.4448      1.02122
      9       3.6821     -0.00000
     10       3.8096     -0.00000
     11       5.9745     -0.00000
     12       6.1925     -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
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879   0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002  -0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003  -0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.404 -62.170  -0.000  -0.147   0.000   0.000  -0.011  -0.000
-62.170  33.205   0.000   0.069  -0.000  -0.000   0.007   0.000
 -0.000   0.000   2.100  -0.000  -0.000  -0.326   0.000   0.000
 -0.147   0.069  -0.000   1.661  -0.000  -0.000  -0.255  -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
 -0.011   0.007   0.000  -0.255   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      0.0014: real time      0.0015
    FORHF :  cpu time    113.4936: real time    114.3910
    FORNL :  cpu time      0.3432: real time      0.3485
    FORCOR:  cpu time      1.8770: real time      1.8883
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.468E-06 -.963E-06 0.156E+03   0.412E-13 0.246E-13 -.155E+03   -.135E-05 0.983E-06 -.110E+01
   0.474E-05 0.174E-05 0.515E+02   -.136E-12 -.793E-13 -.518E+02   -.568E-05 -.242E-05 0.428E+00
   0.826E-05 -.100E-05 -.530E+02   0.137E-12 0.823E-13 0.532E+02   -.778E-05 0.162E-05 -.175E+00
   -.645E-05 -.507E-05 -.154E+03   -.414E-13 -.228E-13 0.153E+03   0.504E-05 0.599E-05 0.829E+00
 -----------------------------------------------------------------------------------------------
   0.860E-05 -.498E-05 -.932E-02   0.721E-15 0.484E-14 -.284E-13   -.977E-05 0.617E-05 -.166E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001     -0.145042
      1.42873      0.82488      2.33311        -0.000000     -0.000001      0.112559
      2.85746      1.64976      4.64095         0.000002      0.000001      0.010913
      0.00000      0.00000      7.02987        -0.000001      0.000001      0.021570
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001     -0.026457


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97597453 eV

  energy  without entropy=      -10.97862377  energy(sigma->0) =      -10.97685761
 
 d Force = 0.4972710E-04[ 0.494E-04, 0.500E-04]  d Energy = 0.4998576E-04-0.259E-06
 d Force = 0.3293721E+00[ 0.329E+00, 0.329E+00]  d Ewald  = 0.3293721E+00-0.692E-09


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


    POTLOK:  cpu time      1.8775: real time      1.8887


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.282E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1980
 eigenvalue spectrum of G is  0.1980


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


    WAVPRE:  cpu time      0.0054: real time      0.1736
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0338: real time      0.0340
    POTLOK:  cpu time      1.8772: real time      1.8892
    EDDIAG:  cpu time    154.5034: real time    155.8921
    CHARGE:  cpu time      0.1545: real time      0.1560
 writing wavefunctions
     LOOP+:  cpu time   1366.1167: real time   1378.8260


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


    POTLOK:  cpu time      0.6473: real time      0.6531
    SETDIJ:  cpu time      1.2352: real time      1.2407
    TRIAL :  cpu time    154.3537: real time    155.7301
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.3973: real time    157.7877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6065225E-03  (-0.1945987E-02)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0018272 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.98729658
  -Hartree energ DENC   =      -505.33558398
  -exchange      EXHF   =        26.45846592
  -V(xc)+E(xc)   XCENC  =       -66.90258791
  PAW double counting   =     81753.76039941   -81672.99422486
  entropy T*S    EENTRO =         0.00254184
  eigenvalues    EBANDS =       -34.86105346
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97536064 eV

  energy without entropy =      -10.97790247  energy(sigma->0) =      -10.97620791
  exchange ACFDT corr.  =        -0.00045375  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2364: real time      1.2419
    TRIAL :  cpu time    154.1514: real time    155.5351
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1539: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    156.1872: real time    157.5842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4301811E-03  (-0.7332753E-04)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0018258 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.98729658
  -Hartree energ DENC   =      -505.32236103
  -exchange      EXHF   =        26.45846705
  -V(xc)+E(xc)   XCENC  =       -66.90261040
  PAW double counting   =     81754.36478801   -81673.59864225
  entropy T*S    EENTRO =         0.00253669
  eigenvalues    EBANDS =       -34.87470376
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97579082 eV

  energy without entropy =      -10.97832750  energy(sigma->0) =      -10.97663638
  exchange ACFDT corr.  =        -0.00040911  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6483
    SETDIJ:  cpu time      1.2363: real time      1.2423
    TRIAL :  cpu time    154.2109: real time    155.6007
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1557: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    156.2482: real time    157.6510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6585709E-04  (-0.4936643E-03)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0018254 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.98729658
  -Hartree energ DENC   =      -505.30346006
  -exchange      EXHF   =        26.45821094
  -V(xc)+E(xc)   XCENC  =       -66.90269395
  PAW double counting   =     81756.47325448   -81675.70708141
  entropy T*S    EENTRO =         0.00251319
  eigenvalues    EBANDS =       -34.89335309
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97585667 eV

  energy without entropy =      -10.97836986  energy(sigma->0) =      -10.97669440
  exchange ACFDT corr.  =        -0.00043232  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2315: real time      1.2372
    TRIAL :  cpu time    154.3704: real time    155.7705
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1536: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time    156.4013: real time    157.8146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8896150E-04  (-0.3918868E-04)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0018249 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.98729658
  -Hartree energ DENC   =      -505.29618795
  -exchange      EXHF   =        26.45798331
  -V(xc)+E(xc)   XCENC  =       -66.90275777
  PAW double counting   =     81759.48591384   -81678.71973951
  entropy T*S    EENTRO =         0.00252360
  eigenvalues    EBANDS =       -34.90040048
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97594564 eV

  energy without entropy =      -10.97846924  energy(sigma->0) =      -10.97678684
  exchange ACFDT corr.  =        -0.00044474  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6485
    SETDIJ:  cpu time      1.2317: real time      1.2375
    TRIAL :  cpu time    154.3652: real time    155.7623
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1544: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    156.3967: real time    157.8068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3365816E-04  (-0.1242380E-03)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0018241 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.98729658
  -Hartree energ DENC   =      -505.30391457
  -exchange      EXHF   =        26.45802814
  -V(xc)+E(xc)   XCENC  =       -66.90274331
  PAW double counting   =     81762.08069637   -81681.31452377
  entropy T*S    EENTRO =         0.00254333
  eigenvalues    EBANDS =       -34.89277548
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97597929 eV

  energy without entropy =      -10.97852262  energy(sigma->0) =      -10.97682707
  exchange ACFDT corr.  =        -0.00044268  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2358: real time      1.2415
    TRIAL :  cpu time    154.5958: real time    155.9846
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1546: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    156.6318: real time    158.0337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1830756E-04  (-0.1500883E-04)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0018235 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.98729658
  -Hartree energ DENC   =      -505.31233645
  -exchange      EXHF   =        26.45815446
  -V(xc)+E(xc)   XCENC  =       -66.90270521
  PAW double counting   =     81764.64244500   -81683.87628110
  entropy T*S    EENTRO =         0.00254301
  eigenvalues    EBANDS =       -34.88454735
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97599760 eV

  energy without entropy =      -10.97854061  energy(sigma->0) =      -10.97684527
  exchange ACFDT corr.  =        -0.00043351  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6487
    SETDIJ:  cpu time      1.2371: real time      1.2428
    TRIAL :  cpu time    154.3901: real time    155.7888
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1542: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    156.4273: real time    157.8392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1244004E-04  (-0.3182940E-04)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0018226 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.98729658
  -Hartree energ DENC   =      -505.31294520
  -exchange      EXHF   =        26.45817640
  -V(xc)+E(xc)   XCENC  =       -66.90269506
  PAW double counting   =     81767.54833466   -81686.78219042
  entropy T*S    EENTRO =         0.00253582
  eigenvalues    EBANDS =       -34.88396316
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97601004 eV

  energy without entropy =      -10.97854586  energy(sigma->0) =      -10.97685531
  exchange ACFDT corr.  =        -0.00043404  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6487
    SETDIJ:  cpu time      1.2317: real time      1.2372
    TRIAL :  cpu time    154.3046: real time    155.6862
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.4549: real time    155.8330
    CHARGE:  cpu time      0.1545: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    310.7911: real time    313.5643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3666049E-05  (-0.5349707E-05)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0018214 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.98729658
  -Hartree energ DENC   =      -505.31049274
  -exchange      EXHF   =        26.45815032
  -V(xc)+E(xc)   XCENC  =       -66.90269972
  PAW double counting   =     81770.53966421   -81689.77353825
  entropy T*S    EENTRO =         0.00253771
  eigenvalues    EBANDS =       -34.88636008
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97601371 eV

  energy without entropy =      -10.97855142  energy(sigma->0) =      -10.97685961
  exchange ACFDT corr.  =        -0.00043791  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1869


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4823       2 -70.3875       3 -70.3860       4 -70.4785
 
 
 
 E-fermi :   2.7727     XC(G=0):  -4.7847     alpha+bet : -8.1680

 Fermi energy:         2.7727310939

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3635      1.00000
      2     -10.0057      1.00000
      3      -8.0539      1.00000
      4      -5.2527      1.00000
      5      -1.9412      1.00000
      6       2.0054      1.00000
      7       4.5075     -0.00000
      8       6.5253     -0.00000
      9       6.6972     -0.00000
     10      10.8313      0.00000
     11      10.8568      0.00000
     12      15.5433      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0633      1.00000
      2      -9.7045      1.00000
      3      -7.7507      1.00000
      4      -4.9435      1.00000
      5      -1.6377      1.00000
      6       2.3058      1.00235
      7       4.7640     -0.00000
      8       6.7745     -0.00000
      9       6.9409     -0.00000
     10      10.9667      0.00000
     11      11.0730      0.00000
     12      11.9725      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0633      1.00000
      2      -9.7045      1.00000
      3      -7.7507      1.00000
      4      -4.9435      1.00000
      5      -1.6377      1.00000
      6       2.3058      1.00235
      7       4.7640     -0.00000
      8       6.7745     -0.00000
      9       6.9409     -0.00000
     10      10.9667      0.00000
     11      11.0730      0.00000
     12      11.9725      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0633      1.00000
      2      -9.7045      1.00000
      3      -7.7507      1.00000
      4      -4.9435      1.00000
      5      -1.6377      1.00000
      6       2.3058      1.00235
      7       4.7640     -0.00000
      8       6.7745     -0.00000
      9       6.9409     -0.00000
     10      10.9667      0.00000
     11      11.0730      0.00000
     12      11.9725      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1624      1.00000
      2      -8.8002      1.00000
      3      -6.8410      1.00000
      4      -4.0197      1.00000
      5      -0.7334      1.00000
      6       3.1528     -0.01088
      7       5.4985     -0.00000
      8       7.2153     -0.00000
      9       7.5838     -0.00000
     10       8.0997     -0.00000
     11       8.7755      0.00000
     12      10.4187      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1624      1.00000
      2      -8.8002      1.00000
      3      -6.8410      1.00000
      4      -4.0197      1.00000
      5      -0.7334      1.00000
      6       3.1528     -0.01088
      7       5.4985     -0.00000
      8       7.2153     -0.00000
      9       7.5838     -0.00000
     10       8.0997     -0.00000
     11       8.7755      0.00000
     12      10.4187      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1624      1.00000
      2      -8.8002      1.00000
      3      -6.8410      1.00000
      4      -4.0197      1.00000
      5      -0.7334      1.00000
      6       3.1528     -0.01088
      7       5.4985     -0.00000
      8       7.2153     -0.00000
      9       7.5838     -0.00000
     10       8.0997     -0.00000
     11       8.7755      0.00000
     12      10.4187      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6584      1.00000
      2      -7.2900      1.00000
      3      -5.3234      1.00000
      4      -2.4949      1.00000
      5       0.7243      1.00000
      6       3.2594     -0.00152
      7       4.5226     -0.00000
      8       5.0246     -0.00000
      9       6.4545     -0.00000
     10       6.9433     -0.00000
     11       8.7466      0.00000
     12       9.6382      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6584      1.00000
      2      -7.2900      1.00000
      3      -5.3234      1.00000
      4      -2.4949      1.00000
      5       0.7243      1.00000
      6       3.2594     -0.00152
      7       4.5226     -0.00000
      8       5.0246     -0.00000
      9       6.4545     -0.00000
     10       6.9433     -0.00000
     11       8.7491      0.00000
     12       9.8968      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6584      1.00000
      2      -7.2900      1.00000
      3      -5.3234      1.00000
      4      -2.4949      1.00000
      5       0.7243      1.00000
      6       3.2594     -0.00152
      7       4.5226     -0.00000
      8       5.0246     -0.00000
      9       6.4545     -0.00000
     10       6.9433     -0.00000
     11       8.7389      0.00000
     12       9.5239      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5456      1.00000
      2      -5.1692      1.00000
      3      -3.2091      1.00000
      4      -0.7667      1.00000
      5      -0.2226      1.00000
      6       1.0697      1.00000
      7       2.8569      0.17702
      8       3.0720     -0.02783
      9       5.5457     -0.00000
     10       6.5274     -0.00000
     11       8.2799      0.00000
     12       9.8516      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5456      1.00000
      2      -5.1692      1.00000
      3      -3.2091      1.00000
      4      -0.7667      1.00000
      5      -0.2226      1.00000
      6       1.0697      1.00000
      7       2.8569      0.17702
      8       3.0720     -0.02782
      9       5.5457     -0.00000
     10       6.5274     -0.00000
     11       8.2799      0.00000
     12       9.9693      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5456      1.00000
      2      -5.1692      1.00000
      3      -3.2091      1.00000
      4      -0.7667      1.00000
      5      -0.2226      1.00000
      6       1.0697      1.00000
      7       2.8569      0.17701
      8       3.0720     -0.02783
      9       5.5457     -0.00000
     10       6.5274     -0.00000
     11       8.2798      0.00000
     12       9.2967      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8353      1.00000
      2      -3.8092      1.00000
      3      -2.4985      1.00000
      4      -2.4477      1.00000
      5      -0.8192      1.00000
      6       0.0316      1.00000
      7       2.3765      1.00851
      8       2.6423      0.94125
      9       5.2631     -0.00000
     10       5.6636     -0.00000
     11       8.4501      0.00000
     12       9.6426      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8353      1.00000
      2      -3.8092      1.00000
      3      -2.4985      1.00000
      4      -2.4477      1.00000
      5      -0.8192      1.00000
      6       0.0316      1.00000
      7       2.3765      1.00851
      8       2.6423      0.94125
      9       5.2631     -0.00000
     10       5.6636     -0.00000
     11       8.4501      0.00000
     12       9.4960      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8353      1.00000
      2      -3.8092      1.00000
      3      -2.4985      1.00000
      4      -2.4477      1.00000
      5      -0.8192      1.00000
      6       0.0316      1.00000
      7       2.3765      1.00851
      8       2.6423      0.94125
      9       5.2631     -0.00000
     10       5.6636     -0.00000
     11       8.4501      0.00000
     12       9.2849      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4628      1.00000
      2      -9.1017      1.00000
      3      -7.1443      1.00000
      4      -4.3270      1.00000
      5      -1.0337      1.00000
      6       2.8810      0.10796
      7       5.2656     -0.00000
      8       7.2523     -0.00000
      9       7.3980     -0.00000
     10       9.9110      0.00000
     11       9.9448      0.00000
     12      10.8891      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4628      1.00000
      2      -9.1017      1.00000
      3      -7.1443      1.00000
      4      -4.3270      1.00000
      5      -1.0337      1.00000
      6       2.8810      0.10796
      7       5.2656     -0.00000
      8       7.2523     -0.00000
      9       7.3980     -0.00000
     10       9.9110      0.00000
     11       9.9447      0.00000
     12      10.8866      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4628      1.00000
      2      -9.1017      1.00000
      3      -7.1443      1.00000
      4      -4.3270      1.00000
      5      -1.0337      1.00000
      6       2.8810      0.10796
      7       5.2656     -0.00000
      8       7.2523     -0.00000
      9       7.3980     -0.00000
     10       9.9110      0.00000
     11       9.9447      0.00000
     12      10.8897      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2604      1.00000
      2      -7.8946      1.00000
      3      -5.9305      1.00000
      4      -3.1007      1.00000
      5       0.1583      1.00000
      6       3.8892     -0.00000
      7       5.6022     -0.00000
      8       6.4167     -0.00000
      9       6.9398     -0.00000
     10       7.9967     -0.00000
     11       8.4023      0.00000
     12       8.5486      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2604      1.00000
      2      -7.8946      1.00000
      3      -5.9305      1.00000
      4      -3.1007      1.00000
      5       0.1583      1.00000
      6       3.8892     -0.00000
      7       5.6022     -0.00000
      8       6.4167     -0.00000
      9       6.9398     -0.00000
     10       7.9967     -0.00000
     11       8.4023      0.00000
     12       8.5486      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2604      1.00000
      2      -7.8946      1.00000
      3      -5.9305      1.00000
      4      -3.1007      1.00000
      5       0.1583      1.00000
      6       3.8892     -0.00000
      7       5.6022     -0.00000
      8       6.4167     -0.00000
      9       6.9398     -0.00000
     10       7.9967     -0.00000
     11       8.4023      0.00000
     12       8.5486      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2604      1.00000
      2      -7.8946      1.00000
      3      -5.9305      1.00000
      4      -3.1007      1.00000
      5       0.1583      1.00000
      6       3.8892     -0.00000
      7       5.6022     -0.00000
      8       6.4167     -0.00000
      9       6.9398     -0.00000
     10       7.9967     -0.00000
     11       8.4023      0.00000
     12       8.5486      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2604      1.00000
      2      -7.8946      1.00000
      3      -5.9305      1.00000
      4      -3.1007      1.00000
      5       0.1583      1.00000
      6       3.8892     -0.00000
      7       5.6022     -0.00000
      8       6.4167     -0.00000
      9       6.9398     -0.00000
     10       7.9967     -0.00000
     11       8.4023      0.00000
     12       8.5486      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2604      1.00000
      2      -7.8946      1.00000
      3      -5.9305      1.00000
      4      -3.1007      1.00000
      5       0.1583      1.00000
      6       3.8892     -0.00000
      7       5.6022     -0.00000
      8       6.4167     -0.00000
      9       6.9398     -0.00000
     10       7.9967     -0.00000
     11       8.4023      0.00000
     12       8.5486      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4522      1.00000
      2      -6.0791      1.00000
      3      -4.1107      1.00000
      4      -1.3064      1.00000
      5       1.3508      1.00000
      6       2.1534      1.00005
      7       3.1386     -0.01340
      8       4.8829     -0.00000
      9       5.6407     -0.00000
     10       7.0825     -0.00000
     11       7.4705     -0.00000
     12       8.0887     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4522      1.00000
      2      -6.0791      1.00000
      3      -4.1107      1.00000
      4      -1.3064      1.00000
      5       1.3508      1.00000
      6       2.1534      1.00005
      7       3.1386     -0.01340
      8       4.8829     -0.00000
      9       5.6407     -0.00000
     10       7.0825     -0.00000
     11       7.4705     -0.00000
     12       8.0887     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4522      1.00000
      2      -6.0791      1.00000
      3      -4.1107      1.00000
      4      -1.3064      1.00000
      5       1.3508      1.00000
      6       2.1534      1.00005
      7       3.1386     -0.01340
      8       4.8829     -0.00000
      9       5.6407     -0.00000
     10       7.0825     -0.00000
     11       7.4705     -0.00000
     12       8.0887     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4522      1.00000
      2      -6.0791      1.00000
      3      -4.1107      1.00000
      4      -1.3064      1.00000
      5       1.3508      1.00000
      6       2.1534      1.00005
      7       3.1386     -0.01340
      8       4.8829     -0.00000
      9       5.6407     -0.00000
     10       7.0825     -0.00000
     11       7.4705     -0.00000
     12       8.0887     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4522      1.00000
      2      -6.0791      1.00000
      3      -4.1107      1.00000
      4      -1.3064      1.00000
      5       1.3508      1.00000
      6       2.1534      1.00005
      7       3.1386     -0.01340
      8       4.8829     -0.00000
      9       5.6407     -0.00000
     10       7.0825     -0.00000
     11       7.4705     -0.00000
     12       8.0887     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4522      1.00000
      2      -6.0791      1.00000
      3      -4.1107      1.00000
      4      -1.3064      1.00000
      5       1.3508      1.00000
      6       2.1534      1.00005
      7       3.1386     -0.01340
      8       4.8829     -0.00000
      9       5.6407     -0.00000
     10       7.0825     -0.00000
     11       7.4705     -0.00000
     12       8.0887     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -3.6580      1.00000
      3      -2.0242      1.00000
      4      -1.7698      1.00000
      5      -0.6198      1.00000
      6       1.0916      1.00000
      7       1.7313      1.00000
      8       4.1251     -0.00000
      9       4.3600     -0.00000
     10       6.5636     -0.00000
     11       7.0547     -0.00000
     12       7.8269     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -3.6580      1.00000
      3      -2.0242      1.00000
      4      -1.7698      1.00000
      5      -0.6198      1.00000
      6       1.0916      1.00000
      7       1.7313      1.00000
      8       4.1251     -0.00000
      9       4.3600     -0.00000
     10       6.5636     -0.00000
     11       7.0547     -0.00000
     12       7.8269     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -3.6580      1.00000
      3      -2.0242      1.00000
      4      -1.7698      1.00000
      5      -0.6198      1.00000
      6       1.0916      1.00000
      7       1.7313      1.00000
      8       4.1251     -0.00000
      9       4.3600     -0.00000
     10       6.5636     -0.00000
     11       7.0547     -0.00000
     12       7.8269     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -3.6580      1.00000
      3      -2.0242      1.00000
      4      -1.7698      1.00000
      5      -0.6198      1.00000
      6       1.0916      1.00000
      7       1.7313      1.00000
      8       4.1251     -0.00000
      9       4.3600     -0.00000
     10       6.5636     -0.00000
     11       7.0547     -0.00000
     12       7.8269     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -3.6580      1.00000
      3      -2.0242      1.00000
      4      -1.7698      1.00000
      5      -0.6198      1.00000
      6       1.0916      1.00000
      7       1.7313      1.00000
      8       4.1251     -0.00000
      9       4.3600     -0.00000
     10       6.5636     -0.00000
     11       7.0547     -0.00000
     12       7.8269     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -3.6580      1.00000
      3      -2.0242      1.00000
      4      -1.7698      1.00000
      5      -0.6198      1.00000
      6       1.0916      1.00000
      7       1.7313      1.00000
      8       4.1251     -0.00000
      9       4.3600     -0.00000
     10       6.5636     -0.00000
     11       7.0547     -0.00000
     12       7.8269     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7540      1.00000
      2      -6.3825      1.00000
      3      -4.4131      1.00000
      4      -1.5890      1.00000
      5       1.5718      1.00000
      6       3.9854     -0.00000
      7       4.2381     -0.00000
      8       5.2936     -0.00000
      9       5.5104     -0.00000
     10       6.0131     -0.00000
     11       7.0903     -0.00000
     12       7.3964     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7540      1.00000
      2      -6.3825      1.00000
      3      -4.4131      1.00000
      4      -1.5890      1.00000
      5       1.5718      1.00000
      6       3.9854     -0.00000
      7       4.2381     -0.00000
      8       5.2936     -0.00000
      9       5.5104     -0.00000
     10       6.0131     -0.00000
     11       7.0903     -0.00000
     12       7.3964     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7540      1.00000
      2      -6.3825      1.00000
      3      -4.4131      1.00000
      4      -1.5890      1.00000
      5       1.5718      1.00000
      6       3.9854     -0.00000
      7       4.2381     -0.00000
      8       5.2936     -0.00000
      9       5.5104     -0.00000
     10       6.0131     -0.00000
     11       7.0903     -0.00000
     12       7.3964     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.2623      1.00000
      3      -2.3090      1.00000
      4       0.1007      1.00000
      5       0.6570      1.00000
      6       1.9007      1.00000
      7       3.1471     -0.01167
      8       3.6549     -0.00000
      9       4.0127     -0.00000
     10       4.8317     -0.00000
     11       6.3589     -0.00000
     12       6.9051     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.2623      1.00000
      3      -2.3090      1.00000
      4       0.1007      1.00000
      5       0.6570      1.00000
      6       1.9007      1.00000
      7       3.1471     -0.01167
      8       3.6549     -0.00000
      9       4.0127     -0.00000
     10       4.8317     -0.00000
     11       6.3589     -0.00000
     12       6.9051     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.2623      1.00000
      3      -2.3090      1.00000
      4       0.1007      1.00000
      5       0.6570      1.00000
      6       1.9007      1.00000
      7       3.1471     -0.01167
      8       3.6549     -0.00000
      9       4.0127     -0.00000
     10       4.8317     -0.00000
     11       6.3589     -0.00000
     12       6.9051     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.2623      1.00000
      3      -2.3090      1.00000
      4       0.1007      1.00000
      5       0.6570      1.00000
      6       1.9007      1.00000
      7       3.1471     -0.01167
      8       3.6549     -0.00000
      9       4.0127     -0.00000
     10       4.8317     -0.00000
     11       6.3589     -0.00000
     12       6.9051     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.2623      1.00000
      3      -2.3090      1.00000
      4       0.1007      1.00000
      5       0.6570      1.00000
      6       1.9007      1.00000
      7       3.1471     -0.01167
      8       3.6549     -0.00000
      9       4.0127     -0.00000
     10       4.8317     -0.00000
     11       6.3589     -0.00000
     12       6.9051     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.2623      1.00000
      3      -2.3090      1.00000
      4       0.1007      1.00000
      5       0.6570      1.00000
      6       1.9007      1.00000
      7       3.1471     -0.01167
      8       3.6549     -0.00000
      9       4.0127     -0.00000
     10       4.8317     -0.00000
     11       6.3589     -0.00000
     12       6.9051     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9321      1.00000
      2      -2.8974      1.00000
      3      -1.6011      1.00000
      4      -1.5605      1.00000
      5       0.0397      1.00000
      6       0.9105      1.00000
      7       2.6826      0.83767
      8       2.9873     -0.03097
      9       3.8554     -0.00000
     10       4.7745     -0.00000
     11       6.1585     -0.00000
     12       6.4606     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9321      1.00000
      2      -2.8974      1.00000
      3      -1.6011      1.00000
      4      -1.5605      1.00000
      5       0.0397      1.00000
      6       0.9105      1.00000
      7       2.6826      0.83766
      8       2.9873     -0.03097
      9       3.8554     -0.00000
     10       4.7745     -0.00000
     11       6.1585     -0.00000
     12       6.4606     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9321      1.00000
      2      -2.8974      1.00000
      3      -1.6011      1.00000
      4      -1.5605      1.00000
      5       0.0397      1.00000
      6       0.9105      1.00000
      7       2.6826      0.83767
      8       2.9873     -0.03097
      9       3.8554     -0.00000
     10       4.7745     -0.00000
     11       6.1585     -0.00000
     12       6.4606     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2149      1.00000
      2      -1.8604      1.00000
      3      -0.2530      1.00000
      4      -0.2218      1.00000
      5      -0.0762      1.00000
      6       0.9774      1.00000
      7       1.2721      1.00000
      8       2.4455      1.02134
      9       3.6826     -0.00000
     10       3.8091     -0.00000
     11       5.9739     -0.00000
     12       6.1888     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2149      1.00000
      2      -1.8604      1.00000
      3      -0.2530      1.00000
      4      -0.2218      1.00000
      5      -0.0762      1.00000
      6       0.9774      1.00000
      7       1.2721      1.00000
      8       2.4455      1.02134
      9       3.6826     -0.00000
     10       3.8091     -0.00000
     11       5.9727     -0.00000
     12       6.1841     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2149      1.00000
      2      -1.8604      1.00000
      3      -0.2530      1.00000
      4      -0.2218      1.00000
      5      -0.0762      1.00000
      6       0.9774      1.00000
      7       1.2721      1.00000
      8       2.4455      1.02134
      9       3.6826     -0.00000
     10       3.8091     -0.00000
     11       5.9719     -0.00000
     12       6.1888     -0.00000
 Fermi energy:         2.7727310939

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3635      1.00000
      2     -10.0057      1.00000
      3      -8.0539      1.00000
      4      -5.2527      1.00000
      5      -1.9412      1.00000
      6       2.0054      1.00000
      7       4.5075     -0.00000
      8       6.5253     -0.00000
      9       6.6972     -0.00000
     10      10.8313      0.00000
     11      10.8568      0.00000
     12      15.5750      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0633      1.00000
      2      -9.7045      1.00000
      3      -7.7507      1.00000
      4      -4.9435      1.00000
      5      -1.6377      1.00000
      6       2.3058      1.00235
      7       4.7640     -0.00000
      8       6.7745     -0.00000
      9       6.9409     -0.00000
     10      10.9667      0.00000
     11      11.0730      0.00000
     12      11.9725      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0633      1.00000
      2      -9.7045      1.00000
      3      -7.7507      1.00000
      4      -4.9435      1.00000
      5      -1.6377      1.00000
      6       2.3058      1.00235
      7       4.7640     -0.00000
      8       6.7745     -0.00000
      9       6.9409     -0.00000
     10      10.9667      0.00000
     11      11.0730      0.00000
     12      11.9725      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0633      1.00000
      2      -9.7045      1.00000
      3      -7.7507      1.00000
      4      -4.9435      1.00000
      5      -1.6377      1.00000
      6       2.3058      1.00235
      7       4.7640     -0.00000
      8       6.7745     -0.00000
      9       6.9409     -0.00000
     10      10.9667      0.00000
     11      11.0730      0.00000
     12      11.9725      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1624      1.00000
      2      -8.8002      1.00000
      3      -6.8410      1.00000
      4      -4.0197      1.00000
      5      -0.7334      1.00000
      6       3.1528     -0.01088
      7       5.4985     -0.00000
      8       7.2153     -0.00000
      9       7.5838     -0.00000
     10       8.0997     -0.00000
     11       8.7755      0.00000
     12      10.4187      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1624      1.00000
      2      -8.8002      1.00000
      3      -6.8410      1.00000
      4      -4.0197      1.00000
      5      -0.7334      1.00000
      6       3.1528     -0.01088
      7       5.4985     -0.00000
      8       7.2153     -0.00000
      9       7.5838     -0.00000
     10       8.0997     -0.00000
     11       8.7755      0.00000
     12      10.4187      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1624      1.00000
      2      -8.8002      1.00000
      3      -6.8410      1.00000
      4      -4.0197      1.00000
      5      -0.7334      1.00000
      6       3.1528     -0.01088
      7       5.4985     -0.00000
      8       7.2153     -0.00000
      9       7.5838     -0.00000
     10       8.0997     -0.00000
     11       8.7755      0.00000
     12      10.4187      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6584      1.00000
      2      -7.2900      1.00000
      3      -5.3234      1.00000
      4      -2.4949      1.00000
      5       0.7243      1.00000
      6       3.2594     -0.00152
      7       4.5226     -0.00000
      8       5.0246     -0.00000
      9       6.4545     -0.00000
     10       6.9433     -0.00000
     11       8.7216      0.00000
     12       9.0817      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6584      1.00000
      2      -7.2900      1.00000
      3      -5.3234      1.00000
      4      -2.4949      1.00000
      5       0.7243      1.00000
      6       3.2594     -0.00152
      7       4.5226     -0.00000
      8       5.0246     -0.00000
      9       6.4545     -0.00000
     10       6.9433     -0.00000
     11       8.7194      0.00000
     12       9.0883      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6584      1.00000
      2      -7.2900      1.00000
      3      -5.3234      1.00000
      4      -2.4949      1.00000
      5       0.7243      1.00000
      6       3.2594     -0.00152
      7       4.5226     -0.00000
      8       5.0246     -0.00000
      9       6.4545     -0.00000
     10       6.9433     -0.00000
     11       8.7259      0.00000
     12       9.1415      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5456      1.00000
      2      -5.1692      1.00000
      3      -3.2091      1.00000
      4      -0.7667      1.00000
      5      -0.2226      1.00000
      6       1.0697      1.00000
      7       2.8569      0.17702
      8       3.0720     -0.02783
      9       5.5457     -0.00000
     10       6.5274     -0.00000
     11       8.2795      0.00000
     12       8.8199      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5456      1.00000
      2      -5.1692      1.00000
      3      -3.2091      1.00000
      4      -0.7667      1.00000
      5      -0.2226      1.00000
      6       1.0697      1.00000
      7       2.8569      0.17702
      8       3.0720     -0.02783
      9       5.5457     -0.00000
     10       6.5274     -0.00000
     11       8.2797      0.00000
     12       9.1545      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5456      1.00000
      2      -5.1692      1.00000
      3      -3.2091      1.00000
      4      -0.7667      1.00000
      5      -0.2226      1.00000
      6       1.0697      1.00000
      7       2.8569      0.17702
      8       3.0720     -0.02783
      9       5.5457     -0.00000
     10       6.5274     -0.00000
     11       8.2796      0.00000
     12       8.9087      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8353      1.00000
      2      -3.8092      1.00000
      3      -2.4985      1.00000
      4      -2.4477      1.00000
      5      -0.8192      1.00000
      6       0.0316      1.00000
      7       2.3765      1.00851
      8       2.6423      0.94124
      9       5.2631     -0.00000
     10       5.6636     -0.00000
     11       8.4501      0.00000
     12       9.0076      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8353      1.00000
      2      -3.8092      1.00000
      3      -2.4985      1.00000
      4      -2.4477      1.00000
      5      -0.8192      1.00000
      6       0.0316      1.00000
      7       2.3765      1.00851
      8       2.6423      0.94125
      9       5.2631     -0.00000
     10       5.6636     -0.00000
     11       8.4501      0.00000
     12       9.4409      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8353      1.00000
      2      -3.8092      1.00000
      3      -2.4985      1.00000
      4      -2.4477      1.00000
      5      -0.8192      1.00000
      6       0.0316      1.00000
      7       2.3765      1.00851
      8       2.6423      0.94124
      9       5.2631     -0.00000
     10       5.6636     -0.00000
     11       8.4501      0.00000
     12       9.2389      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4628      1.00000
      2      -9.1017      1.00000
      3      -7.1443      1.00000
      4      -4.3270      1.00000
      5      -1.0337      1.00000
      6       2.8810      0.10796
      7       5.2656     -0.00000
      8       7.2523     -0.00000
      9       7.3980     -0.00000
     10       9.9111      0.00000
     11       9.9446      0.00000
     12      10.8740      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4628      1.00000
      2      -9.1017      1.00000
      3      -7.1443      1.00000
      4      -4.3270      1.00000
      5      -1.0337      1.00000
      6       2.8810      0.10796
      7       5.2656     -0.00000
      8       7.2523     -0.00000
      9       7.3980     -0.00000
     10       9.9112      0.00000
     11       9.9445      0.00000
     12      10.8510      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4628      1.00000
      2      -9.1017      1.00000
      3      -7.1443      1.00000
      4      -4.3270      1.00000
      5      -1.0337      1.00000
      6       2.8810      0.10796
      7       5.2656     -0.00000
      8       7.2523     -0.00000
      9       7.3980     -0.00000
     10       9.9111      0.00000
     11       9.9446      0.00000
     12      10.8671      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2604      1.00000
      2      -7.8946      1.00000
      3      -5.9305      1.00000
      4      -3.1007      1.00000
      5       0.1583      1.00000
      6       3.8892     -0.00000
      7       5.6022     -0.00000
      8       6.4167     -0.00000
      9       6.9398     -0.00000
     10       7.9967     -0.00000
     11       8.4048      0.00000
     12       8.5505      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2604      1.00000
      2      -7.8946      1.00000
      3      -5.9305      1.00000
      4      -3.1007      1.00000
      5       0.1583      1.00000
      6       3.8892     -0.00000
      7       5.6022     -0.00000
      8       6.4167     -0.00000
      9       6.9398     -0.00000
     10       7.9967     -0.00000
     11       8.4048      0.00000
     12       8.5505      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2604      1.00000
      2      -7.8946      1.00000
      3      -5.9305      1.00000
      4      -3.1007      1.00000
      5       0.1583      1.00000
      6       3.8892     -0.00000
      7       5.6022     -0.00000
      8       6.4167     -0.00000
      9       6.9398     -0.00000
     10       7.9967     -0.00000
     11       8.4048      0.00000
     12       8.5505      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2604      1.00000
      2      -7.8946      1.00000
      3      -5.9305      1.00000
      4      -3.1007      1.00000
      5       0.1583      1.00000
      6       3.8892     -0.00000
      7       5.6022     -0.00000
      8       6.4167     -0.00000
      9       6.9398     -0.00000
     10       7.9967     -0.00000
     11       8.4048      0.00000
     12       8.5505      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2604      1.00000
      2      -7.8946      1.00000
      3      -5.9305      1.00000
      4      -3.1007      1.00000
      5       0.1583      1.00000
      6       3.8892     -0.00000
      7       5.6022     -0.00000
      8       6.4167     -0.00000
      9       6.9398     -0.00000
     10       7.9967     -0.00000
     11       8.4048      0.00000
     12       8.5505      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2604      1.00000
      2      -7.8946      1.00000
      3      -5.9305      1.00000
      4      -3.1007      1.00000
      5       0.1583      1.00000
      6       3.8892     -0.00000
      7       5.6022     -0.00000
      8       6.4167     -0.00000
      9       6.9398     -0.00000
     10       7.9967     -0.00000
     11       8.4048      0.00000
     12       8.5505      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4522      1.00000
      2      -6.0791      1.00000
      3      -4.1107      1.00000
      4      -1.3064      1.00000
      5       1.3508      1.00000
      6       2.1534      1.00005
      7       3.1386     -0.01340
      8       4.8829     -0.00000
      9       5.6407     -0.00000
     10       7.0825     -0.00000
     11       7.4705     -0.00000
     12       8.0885     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4522      1.00000
      2      -6.0791      1.00000
      3      -4.1107      1.00000
      4      -1.3064      1.00000
      5       1.3508      1.00000
      6       2.1534      1.00005
      7       3.1386     -0.01340
      8       4.8829     -0.00000
      9       5.6407     -0.00000
     10       7.0825     -0.00000
     11       7.4705     -0.00000
     12       8.0885     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4522      1.00000
      2      -6.0791      1.00000
      3      -4.1107      1.00000
      4      -1.3064      1.00000
      5       1.3508      1.00000
      6       2.1534      1.00005
      7       3.1386     -0.01340
      8       4.8829     -0.00000
      9       5.6407     -0.00000
     10       7.0825     -0.00000
     11       7.4705     -0.00000
     12       8.0885     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4522      1.00000
      2      -6.0791      1.00000
      3      -4.1107      1.00000
      4      -1.3064      1.00000
      5       1.3508      1.00000
      6       2.1534      1.00005
      7       3.1386     -0.01340
      8       4.8829     -0.00000
      9       5.6407     -0.00000
     10       7.0825     -0.00000
     11       7.4705     -0.00000
     12       8.0885     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4522      1.00000
      2      -6.0791      1.00000
      3      -4.1107      1.00000
      4      -1.3064      1.00000
      5       1.3508      1.00000
      6       2.1534      1.00005
      7       3.1386     -0.01340
      8       4.8829     -0.00000
      9       5.6407     -0.00000
     10       7.0825     -0.00000
     11       7.4705     -0.00000
     12       8.0885     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4522      1.00000
      2      -6.0791      1.00000
      3      -4.1107      1.00000
      4      -1.3064      1.00000
      5       1.3508      1.00000
      6       2.1534      1.00005
      7       3.1386     -0.01340
      8       4.8829     -0.00000
      9       5.6407     -0.00000
     10       7.0825     -0.00000
     11       7.4705     -0.00000
     12       8.0885     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -3.6580      1.00000
      3      -2.0242      1.00000
      4      -1.7698      1.00000
      5      -0.6198      1.00000
      6       1.0916      1.00000
      7       1.7313      1.00000
      8       4.1251     -0.00000
      9       4.3600     -0.00000
     10       6.5636     -0.00000
     11       7.0547     -0.00000
     12       7.8269     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -3.6580      1.00000
      3      -2.0242      1.00000
      4      -1.7698      1.00000
      5      -0.6198      1.00000
      6       1.0916      1.00000
      7       1.7313      1.00000
      8       4.1251     -0.00000
      9       4.3600     -0.00000
     10       6.5636     -0.00000
     11       7.0547     -0.00000
     12       7.8269     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -3.6580      1.00000
      3      -2.0242      1.00000
      4      -1.7698      1.00000
      5      -0.6198      1.00000
      6       1.0916      1.00000
      7       1.7313      1.00000
      8       4.1251     -0.00000
      9       4.3600     -0.00000
     10       6.5636     -0.00000
     11       7.0547     -0.00000
     12       7.8269     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -3.6580      1.00000
      3      -2.0242      1.00000
      4      -1.7698      1.00000
      5      -0.6198      1.00000
      6       1.0916      1.00000
      7       1.7313      1.00000
      8       4.1251     -0.00000
      9       4.3600     -0.00000
     10       6.5636     -0.00000
     11       7.0547     -0.00000
     12       7.8269     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -3.6580      1.00000
      3      -2.0242      1.00000
      4      -1.7698      1.00000
      5      -0.6198      1.00000
      6       1.0916      1.00000
      7       1.7313      1.00000
      8       4.1251     -0.00000
      9       4.3600     -0.00000
     10       6.5636     -0.00000
     11       7.0547     -0.00000
     12       7.8269     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -3.6580      1.00000
      3      -2.0242      1.00000
      4      -1.7698      1.00000
      5      -0.6198      1.00000
      6       1.0916      1.00000
      7       1.7313      1.00000
      8       4.1251     -0.00000
      9       4.3600     -0.00000
     10       6.5636     -0.00000
     11       7.0547     -0.00000
     12       7.8269     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7540      1.00000
      2      -6.3825      1.00000
      3      -4.4131      1.00000
      4      -1.5890      1.00000
      5       1.5718      1.00000
      6       3.9854     -0.00000
      7       4.2381     -0.00000
      8       5.2936     -0.00000
      9       5.5104     -0.00000
     10       6.0131     -0.00000
     11       7.0903     -0.00000
     12       7.3964     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7540      1.00000
      2      -6.3825      1.00000
      3      -4.4131      1.00000
      4      -1.5890      1.00000
      5       1.5718      1.00000
      6       3.9854     -0.00000
      7       4.2381     -0.00000
      8       5.2936     -0.00000
      9       5.5104     -0.00000
     10       6.0131     -0.00000
     11       7.0903     -0.00000
     12       7.3964     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7540      1.00000
      2      -6.3825      1.00000
      3      -4.4131      1.00000
      4      -1.5890      1.00000
      5       1.5718      1.00000
      6       3.9854     -0.00000
      7       4.2381     -0.00000
      8       5.2936     -0.00000
      9       5.5104     -0.00000
     10       6.0131     -0.00000
     11       7.0903     -0.00000
     12       7.3964     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.2623      1.00000
      3      -2.3090      1.00000
      4       0.1007      1.00000
      5       0.6570      1.00000
      6       1.9007      1.00000
      7       3.1471     -0.01167
      8       3.6549     -0.00000
      9       4.0127     -0.00000
     10       4.8317     -0.00000
     11       6.3589     -0.00000
     12       6.9051     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.2623      1.00000
      3      -2.3090      1.00000
      4       0.1007      1.00000
      5       0.6570      1.00000
      6       1.9007      1.00000
      7       3.1471     -0.01167
      8       3.6549     -0.00000
      9       4.0127     -0.00000
     10       4.8317     -0.00000
     11       6.3589     -0.00000
     12       6.9051     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.2623      1.00000
      3      -2.3090      1.00000
      4       0.1007      1.00000
      5       0.6570      1.00000
      6       1.9007      1.00000
      7       3.1471     -0.01167
      8       3.6549     -0.00000
      9       4.0127     -0.00000
     10       4.8317     -0.00000
     11       6.3589     -0.00000
     12       6.9051     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.2623      1.00000
      3      -2.3090      1.00000
      4       0.1007      1.00000
      5       0.6570      1.00000
      6       1.9007      1.00000
      7       3.1471     -0.01167
      8       3.6549     -0.00000
      9       4.0127     -0.00000
     10       4.8317     -0.00000
     11       6.3589     -0.00000
     12       6.9051     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.2623      1.00000
      3      -2.3090      1.00000
      4       0.1007      1.00000
      5       0.6570      1.00000
      6       1.9007      1.00000
      7       3.1471     -0.01167
      8       3.6549     -0.00000
      9       4.0127     -0.00000
     10       4.8317     -0.00000
     11       6.3589     -0.00000
     12       6.9051     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.2623      1.00000
      3      -2.3090      1.00000
      4       0.1007      1.00000
      5       0.6570      1.00000
      6       1.9007      1.00000
      7       3.1471     -0.01167
      8       3.6549     -0.00000
      9       4.0127     -0.00000
     10       4.8317     -0.00000
     11       6.3589     -0.00000
     12       6.9051     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9321      1.00000
      2      -2.8974      1.00000
      3      -1.6011      1.00000
      4      -1.5605      1.00000
      5       0.0397      1.00000
      6       0.9105      1.00000
      7       2.6826      0.83765
      8       2.9873     -0.03097
      9       3.8554     -0.00000
     10       4.7745     -0.00000
     11       6.1585     -0.00000
     12       6.4606     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9321      1.00000
      2      -2.8974      1.00000
      3      -1.6011      1.00000
      4      -1.5605      1.00000
      5       0.0397      1.00000
      6       0.9105      1.00000
      7       2.6826      0.83766
      8       2.9873     -0.03097
      9       3.8554     -0.00000
     10       4.7745     -0.00000
     11       6.1585     -0.00000
     12       6.4606     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9321      1.00000
      2      -2.8974      1.00000
      3      -1.6011      1.00000
      4      -1.5605      1.00000
      5       0.0397      1.00000
      6       0.9105      1.00000
      7       2.6826      0.83766
      8       2.9873     -0.03097
      9       3.8554     -0.00000
     10       4.7745     -0.00000
     11       6.1585     -0.00000
     12       6.4606     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2149      1.00000
      2      -1.8604      1.00000
      3      -0.2530      1.00000
      4      -0.2218      1.00000
      5      -0.0762      1.00000
      6       0.9774      1.00000
      7       1.2721      1.00000
      8       2.4455      1.02134
      9       3.6826     -0.00000
     10       3.8091     -0.00000
     11       5.9731     -0.00000
     12       6.1895     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2149      1.00000
      2      -1.8604      1.00000
      3      -0.2530      1.00000
      4      -0.2218      1.00000
      5      -0.0762      1.00000
      6       0.9774      1.00000
      7       1.2721      1.00000
      8       2.4455      1.02134
      9       3.6826     -0.00000
     10       3.8091     -0.00000
     11       5.9730     -0.00000
     12       6.1899     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2149      1.00000
      2      -1.8604      1.00000
      3      -0.2530      1.00000
      4      -0.2218      1.00000
      5      -0.0762      1.00000
      6       0.9774      1.00000
      7       1.2721      1.00000
      8       2.4455      1.02134
      9       3.6826     -0.00000
     10       3.8091     -0.00000
     11       5.9729     -0.00000
     12       6.1902     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.398 -62.167  -0.000  -0.146   0.000   0.000  -0.011  -0.000
-62.167  33.204   0.000   0.069  -0.000  -0.000   0.007   0.000
 -0.000   0.000   2.100  -0.000  -0.000  -0.326   0.000   0.000
 -0.146   0.069  -0.000   1.660   0.000   0.000  -0.255  -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
 -0.011   0.007   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.4575: real time    114.3570
    FORNL :  cpu time      0.3455: real time      0.3509
    FORCOR:  cpu time      1.8770: real time      1.8883
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.439E-06 -.235E-05 0.156E+03   0.410E-13 0.247E-13 -.155E+03   0.106E-06 0.298E-05 -.110E+01
   0.262E-05 -.231E-05 0.515E+02   -.135E-12 -.791E-13 -.518E+02   -.341E-05 0.189E-05 0.431E+00
   0.772E-06 -.453E-05 -.530E+02   0.137E-12 0.872E-13 0.532E+02   -.363E-06 0.498E-05 -.176E+00
   -.283E-05 -.426E-05 -.154E+03   -.418E-13 -.280E-13 0.153E+03   0.224E-05 0.563E-05 0.830E+00
 -----------------------------------------------------------------------------------------------
   0.157E-05 -.134E-04 0.360E-01   0.721E-15 0.484E-14 -.284E-13   -.142E-05 0.155E-04 -.166E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.156884
      1.42873      0.82488      2.33311        -0.000000     -0.000001      0.122057
      2.85746      1.64976      4.64155         0.000002      0.000001      0.022810
      0.00000      0.00000      7.03118        -0.000001      0.000000      0.012016
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000003      0.019215


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97601371 eV

  energy  without entropy=      -10.97855142  energy(sigma->0) =      -10.97685961
 
 d Force = 0.3201555E-04[ 0.294E-04, 0.347E-04]  d Energy = 0.3918092E-04-0.717E-05
 d Force = 0.2319117E+00[ 0.232E+00, 0.232E+00]  d Ewald  = 0.2319117E+00-0.252E-09


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


    POTLOK:  cpu time      1.8734: real time      1.8848


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.321E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.0914
 eigenvalue spectrum of G is  6.0914  6.0914


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


    WAVPRE:  cpu time      0.0053: real time      0.0735
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0340
    POTLOK:  cpu time      1.8765: real time      1.8886
    EDDIAG:  cpu time    154.7405: real time    156.1167
    CHARGE:  cpu time      0.1541: real time      0.1560
 writing wavefunctions
     LOOP+:  cpu time   1680.3650: real time   1695.8686


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


    POTLOK:  cpu time      0.6474: real time      0.6531
    SETDIJ:  cpu time      1.2259: real time      1.2314
    TRIAL :  cpu time    154.5149: real time    155.9046
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1548: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.5496: real time    157.9530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2080286E-01  (-0.1823993E-01)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.0023582 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.83722721
  -Hartree energ DENC   =      -501.79891593
  -exchange      EXHF   =        26.43402158
  -V(xc)+E(xc)   XCENC  =       -66.91020012
  PAW double counting   =     81344.41228430   -81263.64410929
  entropy T*S    EENTRO =         0.00020958
  eigenvalues    EBANDS =       -33.19577495
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95520718 eV

  energy without entropy =      -10.95541676  energy(sigma->0) =      -10.95527704
  exchange ACFDT corr.  =        -0.00148520  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2253: real time      1.2308
    TRIAL :  cpu time    153.9866: real time    155.3742
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1545: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    156.0118: real time    157.4122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9968069E-02  (-0.7300971E-02)
 number of electron      12.0000000 magnetization      -0.0000047
 augmentation part       -0.0023318 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.83722721
  -Hartree energ DENC   =      -500.43522608
  -exchange      EXHF   =        26.42323861
  -V(xc)+E(xc)   XCENC  =       -66.91378455
  PAW double counting   =     81341.66976128   -81260.90129625
  entropy T*S    EENTRO =        -0.00003831
  eigenvalues    EBANDS =       -34.55473820
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96517525 eV

  energy without entropy =      -10.96513694  energy(sigma->0) =      -10.96516248
  exchange ACFDT corr.  =        -0.00265553  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6492
    SETDIJ:  cpu time      1.2242: real time      1.2298
    TRIAL :  cpu time    154.2659: real time    155.6504
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1549: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    156.2910: real time    157.6888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5015305E-02  (-0.5456317E-02)
 number of electron      12.0000000 magnetization      -0.0000050
 augmentation part       -0.0023225 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.83722721
  -Hartree energ DENC   =      -499.59626110
  -exchange      EXHF   =        26.41554102
  -V(xc)+E(xc)   XCENC  =       -66.91638740
  PAW double counting   =     81331.64050552   -81250.87193395
  entropy T*S    EENTRO =         0.00015240
  eigenvalues    EBANDS =       -35.38827670
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97019055 eV

  energy without entropy =      -10.97034296  energy(sigma->0) =      -10.97024136
  exchange ACFDT corr.  =        -0.00191222  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6487
    SETDIJ:  cpu time      1.2299: real time      1.2357
    TRIAL :  cpu time    154.3502: real time    155.7340
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1551: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    156.3809: real time    157.7779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2974819E-02  (-0.2223650E-02)
 number of electron      12.0000000 magnetization      -0.0000047
 augmentation part       -0.0023281 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.83722721
  -Hartree energ DENC   =      -499.75993357
  -exchange      EXHF   =        26.41476485
  -V(xc)+E(xc)   XCENC  =       -66.91672924
  PAW double counting   =     81320.14034995   -81239.37197417
  entropy T*S    EENTRO =         0.00038169
  eigenvalues    EBANDS =       -35.22645595
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97316537 eV

  energy without entropy =      -10.97354706  energy(sigma->0) =      -10.97329260
  exchange ACFDT corr.  =        -0.00181973  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6484
    SETDIJ:  cpu time      1.2264: real time      1.2321
    TRIAL :  cpu time    154.1410: real time    155.5293
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1552: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    156.1680: real time    157.5692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1555903E-02  (-0.1376771E-02)
 number of electron      12.0000000 magnetization      -0.0000042
 augmentation part       -0.0023312 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.83722721
  -Hartree energ DENC   =      -500.21314581
  -exchange      EXHF   =        26.41676146
  -V(xc)+E(xc)   XCENC  =       -66.91611107
  PAW double counting   =     81327.73731595   -81246.96926137
  entropy T*S    EENTRO =         0.00045187
  eigenvalues    EBANDS =       -34.77732247
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97472128 eV

  energy without entropy =      -10.97517314  energy(sigma->0) =      -10.97487190
  exchange ACFDT corr.  =        -0.00173632  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6497
    SETDIJ:  cpu time      1.2287: real time      1.2341
    TRIAL :  cpu time    154.3499: real time    155.7360
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1552: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.3803: real time    157.7792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7384711E-03  (-0.6141347E-03)
 number of electron      12.0000000 magnetization      -0.0000035
 augmentation part       -0.0023225 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.83722721
  -Hartree energ DENC   =      -500.39237415
  -exchange      EXHF   =        26.41804083
  -V(xc)+E(xc)   XCENC  =       -66.91568324
  PAW double counting   =     81363.94138140   -81283.17355478
  entropy T*S    EENTRO =         0.00042360
  eigenvalues    EBANDS =       -34.60038203
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97545975 eV

  energy without entropy =      -10.97588335  energy(sigma->0) =      -10.97560095
  exchange ACFDT corr.  =        -0.00170133  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2282: real time      1.2338
    TRIAL :  cpu time    154.3438: real time    155.7344
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.3725: real time    157.7761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4474450E-03  (-0.3671662E-03)
 number of electron      12.0000000 magnetization      -0.0000029
 augmentation part       -0.0023050 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.83722721
  -Hartree energ DENC   =      -500.29736353
  -exchange      EXHF   =        26.41811625
  -V(xc)+E(xc)   XCENC  =       -66.91563897
  PAW double counting   =     81419.49123782   -81338.72353080
  entropy T*S    EENTRO =         0.00039181
  eigenvalues    EBANDS =       -34.69581192
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97590719 eV

  energy without entropy =      -10.97629900  energy(sigma->0) =      -10.97603779
  exchange ACFDT corr.  =        -0.00171864  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6482
    SETDIJ:  cpu time      1.2346: real time      1.2400
    TRIAL :  cpu time    154.0773: real time    155.4568
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1552: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.1121: real time    157.5042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1911245E-03  (-0.1790110E-03)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0022829 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.83722721
  -Hartree energ DENC   =      -500.17550660
  -exchange      EXHF   =        26.41780837
  -V(xc)+E(xc)   XCENC  =       -66.91571850
  PAW double counting   =     81477.93942947   -81397.17169807
  entropy T*S    EENTRO =         0.00039324
  eigenvalues    EBANDS =       -34.81746516
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97609832 eV

  energy without entropy =      -10.97649155  energy(sigma->0) =      -10.97622939
  exchange ACFDT corr.  =        -0.00173799  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6419: real time      0.6479
    SETDIJ:  cpu time      1.2307: real time      1.2366
    TRIAL :  cpu time    154.2368: real time    155.6214
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1552: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.2675: real time    157.6653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1476040E-03  (-0.1535718E-03)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0022596 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.83722721
  -Hartree energ DENC   =      -500.16744567
  -exchange      EXHF   =        26.41769029
  -V(xc)+E(xc)   XCENC  =       -66.91573442
  PAW double counting   =     81531.37569826   -81450.60792845
  entropy T*S    EENTRO =         0.00041989
  eigenvalues    EBANDS =       -34.82557951
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97624592 eV

  energy without entropy =      -10.97666581  energy(sigma->0) =      -10.97638588
  exchange ACFDT corr.  =        -0.00173966  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2319: real time      1.2374
    TRIAL :  cpu time    154.1298: real time    155.5179
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1554: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    156.1623: real time    157.5634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1008879E-03  (-0.7361007E-04)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0022374 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.83722721
  -Hartree energ DENC   =      -500.22757115
  -exchange      EXHF   =        26.41771797
  -V(xc)+E(xc)   XCENC  =       -66.91570892
  PAW double counting   =     81578.66255537   -81497.89478216
  entropy T*S    EENTRO =         0.00044223
  eigenvalues    EBANDS =       -34.76563817
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97634681 eV

  energy without entropy =      -10.97678904  energy(sigma->0) =      -10.97649422
  exchange ACFDT corr.  =        -0.00172775  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6487
    SETDIJ:  cpu time      1.2328: real time      1.2386
    TRIAL :  cpu time    154.2241: real time    155.6168
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1552: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    156.2580: real time    157.6635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5510049E-04  (-0.4026078E-04)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0022185 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.83722721
  -Hartree energ DENC   =      -500.26207660
  -exchange      EXHF   =        26.41765097
  -V(xc)+E(xc)   XCENC  =       -66.91572187
  PAW double counting   =     81621.35297418   -81540.58515483
  entropy T*S    EENTRO =         0.00044086
  eigenvalues    EBANDS =       -34.73117635
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97640191 eV

  energy without entropy =      -10.97684276  energy(sigma->0) =      -10.97654886
  exchange ACFDT corr.  =        -0.00171797  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6482
    SETDIJ:  cpu time      1.2343: real time      1.2402
    TRIAL :  cpu time    154.2091: real time    155.5924
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.2433: real time    157.6399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2691947E-04  (-0.2142919E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0022037 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.83722721
  -Hartree energ DENC   =      -500.24164747
  -exchange      EXHF   =        26.41740024
  -V(xc)+E(xc)   XCENC  =       -66.91579783
  PAW double counting   =     81659.46547989   -81578.69764957
  entropy T*S    EENTRO =         0.00042720
  eigenvalues    EBANDS =       -34.75131530
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642883 eV

  energy without entropy =      -10.97685603  energy(sigma->0) =      -10.97657123
  exchange ACFDT corr.  =        -0.00172063  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2366: real time      1.2422
    TRIAL :  cpu time    154.3063: real time    155.6998
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1555: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    156.3438: real time    157.7502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1612581E-04  (-0.1012665E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0021922 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.83722721
  -Hartree energ DENC   =      -500.20602025
  -exchange      EXHF   =        26.41713326
  -V(xc)+E(xc)   XCENC  =       -66.91587976
  PAW double counting   =     81691.71373651   -81610.94589309
  entropy T*S    EENTRO =         0.00042238
  eigenvalues    EBANDS =       -34.78660918
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644495 eV

  energy without entropy =      -10.97686733  energy(sigma->0) =      -10.97658575
  exchange ACFDT corr.  =        -0.00172958  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6495
    SETDIJ:  cpu time      1.2372: real time      1.2428
    TRIAL :  cpu time    154.1917: real time    155.5778
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.3972: real time    155.7902
    CHARGE:  cpu time      0.1539: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time    310.6264: real time    313.4185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6651389E-05  (-0.5751340E-05)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0021829 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.83722721
  -Hartree energ DENC   =      -500.19464548
  -exchange      EXHF   =        26.41709059
  -V(xc)+E(xc)   XCENC  =       -66.91590625
  PAW double counting   =     81717.91391159   -81637.14608849
  entropy T*S    EENTRO =         0.00042945
  eigenvalues    EBANDS =       -34.79784417
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97645161 eV

  energy without entropy =      -10.97688106  energy(sigma->0) =      -10.97659476
  exchange ACFDT corr.  =        -0.00173357  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0293


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4711       2 -70.3930       3 -70.4045       4 -70.4954
 
 
 
 E-fermi :   2.7644     XC(G=0):  -4.7922     alpha+bet : -8.1680

 Fermi energy:         2.7644139523

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3370      1.00000
      2      -9.9941      1.00000
      3      -8.0508      1.00000
      4      -5.2825      1.00000
      5      -1.9543      1.00000
      6       1.9509      1.00000
      7       4.4921     -0.00000
      8       6.5212     -0.00000
      9       6.6751     -0.00000
     10      10.8113      0.00000
     11      10.8517      0.00000
     12      15.5691      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0367      1.00000
      2      -9.6928      1.00000
      3      -7.7474      1.00000
      4      -4.9731      1.00000
      5      -1.6503      1.00000
      6       2.2526      1.00097
      7       4.7489     -0.00000
      8       6.7707     -0.00000
      9       6.9192     -0.00000
     10      10.9546      0.00000
     11      11.0668      0.00000
     12      11.9897      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0367      1.00000
      2      -9.6928      1.00000
      3      -7.7474      1.00000
      4      -4.9731      1.00000
      5      -1.6503      1.00000
      6       2.2526      1.00097
      7       4.7489     -0.00000
      8       6.7707     -0.00000
      9       6.9192     -0.00000
     10      10.9546      0.00000
     11      11.0668      0.00000
     12      11.9897      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0367      1.00000
      2      -9.6928      1.00000
      3      -7.7474      1.00000
      4      -4.9731      1.00000
      5      -1.6503      1.00000
      6       2.2526      1.00097
      7       4.7489     -0.00000
      8       6.7707     -0.00000
      9       6.9192     -0.00000
     10      10.9546      0.00000
     11      11.0668      0.00000
     12      11.9897      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1353      1.00000
      2      -8.7882      1.00000
      3      -6.8370      1.00000
      4      -4.0484      1.00000
      5      -0.7446      1.00000
      6       3.1050     -0.01771
      7       5.4849     -0.00000
      8       7.2255     -0.00000
      9       7.5738     -0.00000
     10       8.0986     -0.00000
     11       8.7875      0.00000
     12      10.4219      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1353      1.00000
      2      -8.7882      1.00000
      3      -6.8370      1.00000
      4      -4.0484      1.00000
      5      -0.7446      1.00000
      6       3.1050     -0.01771
      7       5.4849     -0.00000
      8       7.2255     -0.00000
      9       7.5738     -0.00000
     10       8.0986     -0.00000
     11       8.7875      0.00000
     12      10.4219      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1353      1.00000
      2      -8.7882      1.00000
      3      -6.8370      1.00000
      4      -4.0484      1.00000
      5      -0.7446      1.00000
      6       3.1050     -0.01771
      7       5.4849     -0.00000
      8       7.2255     -0.00000
      9       7.5738     -0.00000
     10       8.0986     -0.00000
     11       8.7875      0.00000
     12      10.4219      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6307      1.00000
      2      -7.2774      1.00000
      3      -5.3184      1.00000
      4      -2.5221      1.00000
      5       0.7161      1.00000
      6       3.2800     -0.00073
      7       4.5133     -0.00000
      8       5.0077     -0.00000
      9       6.4569     -0.00000
     10       6.9352     -0.00000
     11       8.7069      0.00000
     12       8.9828      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6307      1.00000
      2      -7.2774      1.00000
      3      -5.3184      1.00000
      4      -2.5221      1.00000
      5       0.7161      1.00000
      6       3.2800     -0.00073
      7       4.5133     -0.00000
      8       5.0077     -0.00000
      9       6.4569     -0.00000
     10       6.9352     -0.00000
     11       8.7095      0.00000
     12       9.4123      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6307      1.00000
      2      -7.2774      1.00000
      3      -5.3184      1.00000
      4      -2.5221      1.00000
      5       0.7161      1.00000
      6       3.2800     -0.00073
      7       4.5133     -0.00000
      8       5.0077     -0.00000
      9       6.4569     -0.00000
     10       6.9352     -0.00000
     11       8.7031      0.00000
     12       9.0098      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5171      1.00000
      2      -5.1561      1.00000
      3      -3.2024      1.00000
      4      -0.7601      1.00000
      5      -0.2211      1.00000
      6       1.0778      1.00000
      7       2.8584      0.14332
      8       3.0680     -0.02614
      9       5.5216     -0.00000
     10       6.4868     -0.00000
     11       8.2665      0.00000
     12       9.6862      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5171      1.00000
      2      -5.1561      1.00000
      3      -3.2024      1.00000
      4      -0.7601      1.00000
      5      -0.2211      1.00000
      6       1.0778      1.00000
      7       2.8584      0.14332
      8       3.0680     -0.02614
      9       5.5216     -0.00000
     10       6.4868     -0.00000
     11       8.2666      0.00000
     12       9.9606      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5171      1.00000
      2      -5.1561      1.00000
      3      -3.2024      1.00000
      4      -0.7601      1.00000
      5      -0.2211      1.00000
      6       1.0778      1.00000
      7       2.8584      0.14330
      8       3.0680     -0.02615
      9       5.5216     -0.00000
     10       6.4868     -0.00000
     11       8.2664      0.00000
     12       8.7597      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8068      1.00000
      2      -3.7788      1.00000
      3      -2.4854      1.00000
      4      -2.4323      1.00000
      5      -0.8110      1.00000
      6       0.0356      1.00000
      7       2.3549      1.00704
      8       2.6120      0.97393
      9       5.2586     -0.00000
     10       5.6501     -0.00000
     11       8.4110      0.00000
     12       9.6144      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8068      1.00000
      2      -3.7788      1.00000
      3      -2.4854      1.00000
      4      -2.4323      1.00000
      5      -0.8110      1.00000
      6       0.0356      1.00000
      7       2.3549      1.00704
      8       2.6120      0.97394
      9       5.2586     -0.00000
     10       5.6501     -0.00000
     11       8.4110      0.00000
     12       9.4143      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8068      1.00000
      2      -3.7788      1.00000
      3      -2.4854      1.00000
      4      -2.4323      1.00000
      5      -0.8110      1.00000
      6       0.0356      1.00000
      7       2.3549      1.00704
      8       2.6120      0.97395
      9       5.2586     -0.00000
     10       5.6501     -0.00000
     11       8.4110      0.00000
     12       9.0672      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4359      1.00000
      2      -9.0899      1.00000
      3      -7.1405      1.00000
      4      -4.3560      1.00000
      5      -1.0453      1.00000
      6       2.8311      0.22244
      7       5.2513     -0.00000
      8       7.2497     -0.00000
      9       7.3787     -0.00000
     10       9.9324      0.00000
     11       9.9714      0.00000
     12      10.8937      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4359      1.00000
      2      -9.0899      1.00000
      3      -7.1405      1.00000
      4      -4.3560      1.00000
      5      -1.0453      1.00000
      6       2.8311      0.22244
      7       5.2513     -0.00000
      8       7.2497     -0.00000
      9       7.3787     -0.00000
     10       9.9324      0.00000
     11       9.9714      0.00000
     12      10.8933      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4359      1.00000
      2      -9.0899      1.00000
      3      -7.1405      1.00000
      4      -4.3560      1.00000
      5      -1.0453      1.00000
      6       2.8311      0.22244
      7       5.2513     -0.00000
      8       7.2497     -0.00000
      9       7.3787     -0.00000
     10       9.9324      0.00000
     11       9.9714      0.00000
     12      10.8968      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2330      1.00000
      2      -7.8823      1.00000
      3      -5.9259      1.00000
      4      -3.1286      1.00000
      5       0.1485      1.00000
      6       3.8514     -0.00000
      7       5.6164     -0.00000
      8       6.4124     -0.00000
      9       6.9491     -0.00000
     10       8.0071     -0.00000
     11       8.3971      0.00000
     12       8.5543      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2330      1.00000
      2      -7.8823      1.00000
      3      -5.9259      1.00000
      4      -3.1286      1.00000
      5       0.1485      1.00000
      6       3.8514     -0.00000
      7       5.6164     -0.00000
      8       6.4124     -0.00000
      9       6.9491     -0.00000
     10       8.0071     -0.00000
     11       8.3971      0.00000
     12       8.5543      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2330      1.00000
      2      -7.8823      1.00000
      3      -5.9259      1.00000
      4      -3.1286      1.00000
      5       0.1485      1.00000
      6       3.8514     -0.00000
      7       5.6164     -0.00000
      8       6.4124     -0.00000
      9       6.9491     -0.00000
     10       8.0071     -0.00000
     11       8.3971      0.00000
     12       8.5543      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2330      1.00000
      2      -7.8823      1.00000
      3      -5.9259      1.00000
      4      -3.1286      1.00000
      5       0.1485      1.00000
      6       3.8514     -0.00000
      7       5.6164     -0.00000
      8       6.4124     -0.00000
      9       6.9491     -0.00000
     10       8.0071     -0.00000
     11       8.3971      0.00000
     12       8.5543      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2330      1.00000
      2      -7.8823      1.00000
      3      -5.9259      1.00000
      4      -3.1286      1.00000
      5       0.1485      1.00000
      6       3.8514     -0.00000
      7       5.6164     -0.00000
      8       6.4124     -0.00000
      9       6.9491     -0.00000
     10       8.0071     -0.00000
     11       8.3971      0.00000
     12       8.5543      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2330      1.00000
      2      -7.8823      1.00000
      3      -5.9259      1.00000
      4      -3.1286      1.00000
      5       0.1485      1.00000
      6       3.8514     -0.00000
      7       5.6164     -0.00000
      8       6.4124     -0.00000
      9       6.9491     -0.00000
     10       8.0071     -0.00000
     11       8.3971      0.00000
     12       8.5543      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4239      1.00000
      2      -6.0662      1.00000
      3      -4.1048      1.00000
      4      -1.3316      1.00000
      5       1.3690      1.00000
      6       2.1576      1.00008
      7       3.1483     -0.00990
      8       4.8897     -0.00000
      9       5.6075     -0.00000
     10       7.0879     -0.00000
     11       7.4583     -0.00000
     12       8.0310     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4239      1.00000
      2      -6.0662      1.00000
      3      -4.1048      1.00000
      4      -1.3316      1.00000
      5       1.3690      1.00000
      6       2.1576      1.00008
      7       3.1483     -0.00990
      8       4.8897     -0.00000
      9       5.6075     -0.00000
     10       7.0879     -0.00000
     11       7.4583     -0.00000
     12       8.0310     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4239      1.00000
      2      -6.0662      1.00000
      3      -4.1048      1.00000
      4      -1.3316      1.00000
      5       1.3690      1.00000
      6       2.1576      1.00008
      7       3.1483     -0.00990
      8       4.8897     -0.00000
      9       5.6075     -0.00000
     10       7.0879     -0.00000
     11       7.4583     -0.00000
     12       8.0310     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4239      1.00000
      2      -6.0662      1.00000
      3      -4.1048      1.00000
      4      -1.3316      1.00000
      5       1.3690      1.00000
      6       2.1576      1.00008
      7       3.1483     -0.00990
      8       4.8897     -0.00000
      9       5.6075     -0.00000
     10       7.0879     -0.00000
     11       7.4583     -0.00000
     12       8.0310     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4239      1.00000
      2      -6.0662      1.00000
      3      -4.1048      1.00000
      4      -1.3316      1.00000
      5       1.3690      1.00000
      6       2.1576      1.00008
      7       3.1483     -0.00990
      8       4.8897     -0.00000
      9       5.6075     -0.00000
     10       7.0879     -0.00000
     11       7.4583     -0.00000
     12       8.0310     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4239      1.00000
      2      -6.0662      1.00000
      3      -4.1048      1.00000
      4      -1.3316      1.00000
      5       1.3690      1.00000
      6       2.1576      1.00008
      7       3.1483     -0.00990
      8       4.8897     -0.00000
      9       5.6075     -0.00000
     10       7.0879     -0.00000
     11       7.4583     -0.00000
     12       8.0310     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0025      1.00000
      2      -3.6442      1.00000
      3      -1.9943      1.00000
      4      -1.7605      1.00000
      5      -0.6094      1.00000
      6       1.0815      1.00000
      7       1.7236      1.00000
      8       4.1063     -0.00000
      9       4.3478     -0.00000
     10       6.5854     -0.00000
     11       7.0445     -0.00000
     12       7.8162     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0025      1.00000
      2      -3.6442      1.00000
      3      -1.9943      1.00000
      4      -1.7605      1.00000
      5      -0.6094      1.00000
      6       1.0815      1.00000
      7       1.7236      1.00000
      8       4.1063     -0.00000
      9       4.3478     -0.00000
     10       6.5854     -0.00000
     11       7.0445     -0.00000
     12       7.8162     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0025      1.00000
      2      -3.6442      1.00000
      3      -1.9943      1.00000
      4      -1.7605      1.00000
      5      -0.6094      1.00000
      6       1.0815      1.00000
      7       1.7236      1.00000
      8       4.1063     -0.00000
      9       4.3478     -0.00000
     10       6.5854     -0.00000
     11       7.0445     -0.00000
     12       7.8162     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0025      1.00000
      2      -3.6442      1.00000
      3      -1.9943      1.00000
      4      -1.7605      1.00000
      5      -0.6094      1.00000
      6       1.0815      1.00000
      7       1.7236      1.00000
      8       4.1063     -0.00000
      9       4.3478     -0.00000
     10       6.5854     -0.00000
     11       7.0445     -0.00000
     12       7.8162     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0025      1.00000
      2      -3.6442      1.00000
      3      -1.9943      1.00000
      4      -1.7605      1.00000
      5      -0.6094      1.00000
      6       1.0815      1.00000
      7       1.7236      1.00000
      8       4.1063     -0.00000
      9       4.3478     -0.00000
     10       6.5854     -0.00000
     11       7.0445     -0.00000
     12       7.8162     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0025      1.00000
      2      -3.6442      1.00000
      3      -1.9943      1.00000
      4      -1.7605      1.00000
      5      -0.6094      1.00000
      6       1.0815      1.00000
      7       1.7236      1.00000
      8       4.1063     -0.00000
      9       4.3478     -0.00000
     10       6.5854     -0.00000
     11       7.0445     -0.00000
     12       7.8162     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7257      1.00000
      2      -6.3696      1.00000
      3      -4.4075      1.00000
      4      -1.6152      1.00000
      5       1.5654      1.00000
      6       4.0066     -0.00000
      7       4.2646     -0.00000
      8       5.2962     -0.00000
      9       5.5216     -0.00000
     10       5.9924     -0.00000
     11       7.0929     -0.00000
     12       7.3904     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7257      1.00000
      2      -6.3696      1.00000
      3      -4.4075      1.00000
      4      -1.6152      1.00000
      5       1.5654      1.00000
      6       4.0066     -0.00000
      7       4.2646     -0.00000
      8       5.2962     -0.00000
      9       5.5216     -0.00000
     10       5.9924     -0.00000
     11       7.0929     -0.00000
     12       7.3904     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7257      1.00000
      2      -6.3696      1.00000
      3      -4.4075      1.00000
      4      -1.6152      1.00000
      5       1.5654      1.00000
      6       4.0066     -0.00000
      7       4.2646     -0.00000
      8       5.2962     -0.00000
      9       5.5216     -0.00000
     10       5.9924     -0.00000
     11       7.0929     -0.00000
     12       7.3904     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2487      1.00000
      3      -2.3017      1.00000
      4       0.1085      1.00000
      5       0.6615      1.00000
      6       1.9112      1.00000
      7       3.1688     -0.00704
      8       3.6675     -0.00000
      9       4.0093     -0.00000
     10       4.8393     -0.00000
     11       6.3489     -0.00000
     12       6.8952     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2487      1.00000
      3      -2.3017      1.00000
      4       0.1085      1.00000
      5       0.6615      1.00000
      6       1.9112      1.00000
      7       3.1688     -0.00704
      8       3.6675     -0.00000
      9       4.0093     -0.00000
     10       4.8393     -0.00000
     11       6.3489     -0.00000
     12       6.8952     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2487      1.00000
      3      -2.3017      1.00000
      4       0.1085      1.00000
      5       0.6615      1.00000
      6       1.9112      1.00000
      7       3.1688     -0.00704
      8       3.6675     -0.00000
      9       4.0093     -0.00000
     10       4.8393     -0.00000
     11       6.3489     -0.00000
     12       6.8952     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2487      1.00000
      3      -2.3017      1.00000
      4       0.1085      1.00000
      5       0.6615      1.00000
      6       1.9112      1.00000
      7       3.1688     -0.00704
      8       3.6675     -0.00000
      9       4.0093     -0.00000
     10       4.8393     -0.00000
     11       6.3489     -0.00000
     12       6.8952     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2487      1.00000
      3      -2.3017      1.00000
      4       0.1085      1.00000
      5       0.6615      1.00000
      6       1.9112      1.00000
      7       3.1688     -0.00704
      8       3.6675     -0.00000
      9       4.0093     -0.00000
     10       4.8393     -0.00000
     11       6.3489     -0.00000
     12       6.8952     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2487      1.00000
      3      -2.3017      1.00000
      4       0.1085      1.00000
      5       0.6615      1.00000
      6       1.9112      1.00000
      7       3.1688     -0.00704
      8       3.6675     -0.00000
      9       4.0093     -0.00000
     10       4.8393     -0.00000
     11       6.3489     -0.00000
     12       6.8952     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9017      1.00000
      2      -2.8652      1.00000
      3      -1.5883      1.00000
      4      -1.5438      1.00000
      5       0.0487      1.00000
      6       0.9146      1.00000
      7       2.7042      0.72713
      8       2.9748     -0.03029
      9       3.8377     -0.00000
     10       4.7783     -0.00000
     11       6.1548     -0.00000
     12       6.4630     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9017      1.00000
      2      -2.8652      1.00000
      3      -1.5883      1.00000
      4      -1.5438      1.00000
      5       0.0487      1.00000
      6       0.9146      1.00000
      7       2.7042      0.72711
      8       2.9748     -0.03029
      9       3.8377     -0.00000
     10       4.7783     -0.00000
     11       6.1548     -0.00000
     12       6.4630     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9017      1.00000
      2      -2.8652      1.00000
      3      -1.5883      1.00000
      4      -1.5438      1.00000
      5       0.0487      1.00000
      6       0.9146      1.00000
      7       2.7042      0.72711
      8       2.9748     -0.03029
      9       3.8377     -0.00000
     10       4.7783     -0.00000
     11       6.1548     -0.00000
     12       6.4630     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1830      1.00000
      2      -1.8457      1.00000
      3      -0.2204      1.00000
      4      -0.1880      1.00000
      5      -0.0630      1.00000
      6       0.9902      1.00000
      7       1.2826      1.00000
      8       2.4478      1.02427
      9       3.6629     -0.00000
     10       3.8121     -0.00000
     11       5.9501     -0.00000
     12       6.1590     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1830      1.00000
      2      -1.8457      1.00000
      3      -0.2204      1.00000
      4      -0.1880      1.00000
      5      -0.0630      1.00000
      6       0.9902      1.00000
      7       1.2826      1.00000
      8       2.4478      1.02427
      9       3.6629     -0.00000
     10       3.8121     -0.00000
     11       5.9488     -0.00000
     12       6.1552     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1830      1.00000
      2      -1.8457      1.00000
      3      -0.2204      1.00000
      4      -0.1880      1.00000
      5      -0.0630      1.00000
      6       0.9902      1.00000
      7       1.2826      1.00000
      8       2.4478      1.02427
      9       3.6629     -0.00000
     10       3.8121     -0.00000
     11       5.9478     -0.00000
     12       6.1590     -0.00000
 Fermi energy:         2.7644139523

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3370      1.00000
      2      -9.9941      1.00000
      3      -8.0508      1.00000
      4      -5.2825      1.00000
      5      -1.9543      1.00000
      6       1.9509      1.00000
      7       4.4921     -0.00000
      8       6.5212     -0.00000
      9       6.6751     -0.00000
     10      10.8113      0.00000
     11      10.8517      0.00000
     12      15.6004      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0367      1.00000
      2      -9.6928      1.00000
      3      -7.7474      1.00000
      4      -4.9731      1.00000
      5      -1.6503      1.00000
      6       2.2527      1.00097
      7       4.7489     -0.00000
      8       6.7707     -0.00000
      9       6.9192     -0.00000
     10      10.9546      0.00000
     11      11.0668      0.00000
     12      11.9897      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0367      1.00000
      2      -9.6928      1.00000
      3      -7.7474      1.00000
      4      -4.9731      1.00000
      5      -1.6503      1.00000
      6       2.2527      1.00097
      7       4.7489     -0.00000
      8       6.7707     -0.00000
      9       6.9192     -0.00000
     10      10.9546      0.00000
     11      11.0668      0.00000
     12      11.9897      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0367      1.00000
      2      -9.6928      1.00000
      3      -7.7474      1.00000
      4      -4.9731      1.00000
      5      -1.6503      1.00000
      6       2.2527      1.00097
      7       4.7489     -0.00000
      8       6.7707     -0.00000
      9       6.9192     -0.00000
     10      10.9546      0.00000
     11      11.0668      0.00000
     12      11.9897      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1353      1.00000
      2      -8.7882      1.00000
      3      -6.8370      1.00000
      4      -4.0484      1.00000
      5      -0.7446      1.00000
      6       3.1050     -0.01771
      7       5.4849     -0.00000
      8       7.2255     -0.00000
      9       7.5738     -0.00000
     10       8.0986     -0.00000
     11       8.7875      0.00000
     12      10.4219      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1353      1.00000
      2      -8.7882      1.00000
      3      -6.8370      1.00000
      4      -4.0484      1.00000
      5      -0.7446      1.00000
      6       3.1050     -0.01771
      7       5.4849     -0.00000
      8       7.2255     -0.00000
      9       7.5738     -0.00000
     10       8.0986     -0.00000
     11       8.7875      0.00000
     12      10.4219      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1353      1.00000
      2      -8.7882      1.00000
      3      -6.8370      1.00000
      4      -4.0484      1.00000
      5      -0.7446      1.00000
      6       3.1050     -0.01771
      7       5.4849     -0.00000
      8       7.2255     -0.00000
      9       7.5738     -0.00000
     10       8.0986     -0.00000
     11       8.7875      0.00000
     12      10.4219      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6307      1.00000
      2      -7.2774      1.00000
      3      -5.3184      1.00000
      4      -2.5221      1.00000
      5       0.7161      1.00000
      6       3.2800     -0.00073
      7       4.5133     -0.00000
      8       5.0077     -0.00000
      9       6.4569     -0.00000
     10       6.9352     -0.00000
     11       8.7005      0.00000
     12       9.0524      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6307      1.00000
      2      -7.2774      1.00000
      3      -5.3184      1.00000
      4      -2.5221      1.00000
      5       0.7161      1.00000
      6       3.2800     -0.00073
      7       4.5133     -0.00000
      8       5.0077     -0.00000
      9       6.4569     -0.00000
     10       6.9352     -0.00000
     11       8.6993      0.00000
     12       9.0539      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6307      1.00000
      2      -7.2774      1.00000
      3      -5.3184      1.00000
      4      -2.5221      1.00000
      5       0.7161      1.00000
      6       3.2800     -0.00073
      7       4.5133     -0.00000
      8       5.0077     -0.00000
      9       6.4569     -0.00000
     10       6.9352     -0.00000
     11       8.6994      0.00000
     12       9.0478      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5171      1.00000
      2      -5.1561      1.00000
      3      -3.2024      1.00000
      4      -0.7601      1.00000
      5      -0.2211      1.00000
      6       1.0778      1.00000
      7       2.8584      0.14332
      8       3.0680     -0.02615
      9       5.5216     -0.00000
     10       6.4868     -0.00000
     11       8.2662      0.00000
     12       8.6870      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5171      1.00000
      2      -5.1561      1.00000
      3      -3.2024      1.00000
      4      -0.7601      1.00000
      5      -0.2211      1.00000
      6       1.0778      1.00000
      7       2.8584      0.14334
      8       3.0680     -0.02615
      9       5.5216     -0.00000
     10       6.4868     -0.00000
     11       8.2663      0.00000
     12       8.7096      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5171      1.00000
      2      -5.1561      1.00000
      3      -3.2024      1.00000
      4      -0.7601      1.00000
      5      -0.2211      1.00000
      6       1.0778      1.00000
      7       2.8584      0.14334
      8       3.0680     -0.02615
      9       5.5216     -0.00000
     10       6.4868     -0.00000
     11       8.2662      0.00000
     12       8.6921      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8068      1.00000
      2      -3.7788      1.00000
      3      -2.4854      1.00000
      4      -2.4323      1.00000
      5      -0.8110      1.00000
      6       0.0356      1.00000
      7       2.3549      1.00704
      8       2.6120      0.97395
      9       5.2586     -0.00000
     10       5.6501     -0.00000
     11       8.4110      0.00000
     12       8.9895      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8068      1.00000
      2      -3.7788      1.00000
      3      -2.4854      1.00000
      4      -2.4323      1.00000
      5      -0.8110      1.00000
      6       0.0356      1.00000
      7       2.3549      1.00704
      8       2.6120      0.97393
      9       5.2586     -0.00000
     10       5.6501     -0.00000
     11       8.4110      0.00000
     12       9.2887      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8068      1.00000
      2      -3.7788      1.00000
      3      -2.4854      1.00000
      4      -2.4323      1.00000
      5      -0.8110      1.00000
      6       0.0356      1.00000
      7       2.3549      1.00704
      8       2.6120      0.97394
      9       5.2586     -0.00000
     10       5.6501     -0.00000
     11       8.4110      0.00000
     12       9.0500      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4359      1.00000
      2      -9.0899      1.00000
      3      -7.1405      1.00000
      4      -4.3560      1.00000
      5      -1.0453      1.00000
      6       2.8311      0.22244
      7       5.2513     -0.00000
      8       7.2497     -0.00000
      9       7.3787     -0.00000
     10       9.9324      0.00000
     11       9.9713      0.00000
     12      10.8793      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4359      1.00000
      2      -9.0899      1.00000
      3      -7.1405      1.00000
      4      -4.3560      1.00000
      5      -1.0453      1.00000
      6       2.8311      0.22245
      7       5.2513     -0.00000
      8       7.2497     -0.00000
      9       7.3787     -0.00000
     10       9.9325      0.00000
     11       9.9712      0.00000
     12      10.8548      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4359      1.00000
      2      -9.0899      1.00000
      3      -7.1405      1.00000
      4      -4.3560      1.00000
      5      -1.0453      1.00000
      6       2.8311      0.22244
      7       5.2513     -0.00000
      8       7.2497     -0.00000
      9       7.3787     -0.00000
     10       9.9325      0.00000
     11       9.9713      0.00000
     12      10.8722      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2330      1.00000
      2      -7.8823      1.00000
      3      -5.9259      1.00000
      4      -3.1286      1.00000
      5       0.1485      1.00000
      6       3.8514     -0.00000
      7       5.6164     -0.00000
      8       6.4124     -0.00000
      9       6.9491     -0.00000
     10       8.0071     -0.00000
     11       8.3976      0.00000
     12       8.5547      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2330      1.00000
      2      -7.8823      1.00000
      3      -5.9259      1.00000
      4      -3.1286      1.00000
      5       0.1485      1.00000
      6       3.8514     -0.00000
      7       5.6164     -0.00000
      8       6.4124     -0.00000
      9       6.9491     -0.00000
     10       8.0071     -0.00000
     11       8.3976      0.00000
     12       8.5547      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2330      1.00000
      2      -7.8823      1.00000
      3      -5.9259      1.00000
      4      -3.1286      1.00000
      5       0.1485      1.00000
      6       3.8514     -0.00000
      7       5.6164     -0.00000
      8       6.4124     -0.00000
      9       6.9491     -0.00000
     10       8.0071     -0.00000
     11       8.3976      0.00000
     12       8.5547      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2330      1.00000
      2      -7.8823      1.00000
      3      -5.9259      1.00000
      4      -3.1286      1.00000
      5       0.1485      1.00000
      6       3.8514     -0.00000
      7       5.6164     -0.00000
      8       6.4124     -0.00000
      9       6.9491     -0.00000
     10       8.0071     -0.00000
     11       8.3976      0.00000
     12       8.5547      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2330      1.00000
      2      -7.8823      1.00000
      3      -5.9259      1.00000
      4      -3.1286      1.00000
      5       0.1485      1.00000
      6       3.8514     -0.00000
      7       5.6164     -0.00000
      8       6.4124     -0.00000
      9       6.9491     -0.00000
     10       8.0071     -0.00000
     11       8.3976      0.00000
     12       8.5547      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2330      1.00000
      2      -7.8823      1.00000
      3      -5.9259      1.00000
      4      -3.1286      1.00000
      5       0.1485      1.00000
      6       3.8514     -0.00000
      7       5.6164     -0.00000
      8       6.4124     -0.00000
      9       6.9491     -0.00000
     10       8.0071     -0.00000
     11       8.3976      0.00000
     12       8.5547      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4239      1.00000
      2      -6.0662      1.00000
      3      -4.1048      1.00000
      4      -1.3316      1.00000
      5       1.3690      1.00000
      6       2.1576      1.00008
      7       3.1483     -0.00990
      8       4.8897     -0.00000
      9       5.6075     -0.00000
     10       7.0879     -0.00000
     11       7.4583     -0.00000
     12       8.0310     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4239      1.00000
      2      -6.0662      1.00000
      3      -4.1048      1.00000
      4      -1.3316      1.00000
      5       1.3690      1.00000
      6       2.1576      1.00008
      7       3.1483     -0.00990
      8       4.8897     -0.00000
      9       5.6075     -0.00000
     10       7.0879     -0.00000
     11       7.4583     -0.00000
     12       8.0310     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4239      1.00000
      2      -6.0662      1.00000
      3      -4.1048      1.00000
      4      -1.3316      1.00000
      5       1.3690      1.00000
      6       2.1576      1.00008
      7       3.1483     -0.00990
      8       4.8897     -0.00000
      9       5.6075     -0.00000
     10       7.0879     -0.00000
     11       7.4583     -0.00000
     12       8.0310     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4239      1.00000
      2      -6.0662      1.00000
      3      -4.1048      1.00000
      4      -1.3316      1.00000
      5       1.3690      1.00000
      6       2.1576      1.00008
      7       3.1483     -0.00990
      8       4.8897     -0.00000
      9       5.6075     -0.00000
     10       7.0879     -0.00000
     11       7.4583     -0.00000
     12       8.0310     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4239      1.00000
      2      -6.0662      1.00000
      3      -4.1048      1.00000
      4      -1.3316      1.00000
      5       1.3690      1.00000
      6       2.1576      1.00008
      7       3.1483     -0.00990
      8       4.8897     -0.00000
      9       5.6075     -0.00000
     10       7.0879     -0.00000
     11       7.4583     -0.00000
     12       8.0310     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4239      1.00000
      2      -6.0662      1.00000
      3      -4.1048      1.00000
      4      -1.3316      1.00000
      5       1.3690      1.00000
      6       2.1576      1.00008
      7       3.1483     -0.00990
      8       4.8897     -0.00000
      9       5.6075     -0.00000
     10       7.0879     -0.00000
     11       7.4583     -0.00000
     12       8.0310     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0025      1.00000
      2      -3.6442      1.00000
      3      -1.9943      1.00000
      4      -1.7605      1.00000
      5      -0.6094      1.00000
      6       1.0815      1.00000
      7       1.7236      1.00000
      8       4.1063     -0.00000
      9       4.3478     -0.00000
     10       6.5854     -0.00000
     11       7.0445     -0.00000
     12       7.8162     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0025      1.00000
      2      -3.6442      1.00000
      3      -1.9943      1.00000
      4      -1.7605      1.00000
      5      -0.6094      1.00000
      6       1.0815      1.00000
      7       1.7236      1.00000
      8       4.1063     -0.00000
      9       4.3478     -0.00000
     10       6.5854     -0.00000
     11       7.0445     -0.00000
     12       7.8162     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0025      1.00000
      2      -3.6442      1.00000
      3      -1.9943      1.00000
      4      -1.7605      1.00000
      5      -0.6094      1.00000
      6       1.0815      1.00000
      7       1.7236      1.00000
      8       4.1063     -0.00000
      9       4.3478     -0.00000
     10       6.5854     -0.00000
     11       7.0445     -0.00000
     12       7.8162     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0025      1.00000
      2      -3.6442      1.00000
      3      -1.9943      1.00000
      4      -1.7605      1.00000
      5      -0.6094      1.00000
      6       1.0815      1.00000
      7       1.7236      1.00000
      8       4.1063     -0.00000
      9       4.3478     -0.00000
     10       6.5854     -0.00000
     11       7.0445     -0.00000
     12       7.8162     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0025      1.00000
      2      -3.6442      1.00000
      3      -1.9943      1.00000
      4      -1.7605      1.00000
      5      -0.6094      1.00000
      6       1.0815      1.00000
      7       1.7236      1.00000
      8       4.1063     -0.00000
      9       4.3478     -0.00000
     10       6.5854     -0.00000
     11       7.0445     -0.00000
     12       7.8162     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0025      1.00000
      2      -3.6442      1.00000
      3      -1.9943      1.00000
      4      -1.7605      1.00000
      5      -0.6094      1.00000
      6       1.0815      1.00000
      7       1.7236      1.00000
      8       4.1063     -0.00000
      9       4.3478     -0.00000
     10       6.5854     -0.00000
     11       7.0445     -0.00000
     12       7.8162     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7257      1.00000
      2      -6.3696      1.00000
      3      -4.4075      1.00000
      4      -1.6152      1.00000
      5       1.5654      1.00000
      6       4.0066     -0.00000
      7       4.2646     -0.00000
      8       5.2962     -0.00000
      9       5.5216     -0.00000
     10       5.9924     -0.00000
     11       7.0929     -0.00000
     12       7.3904     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7257      1.00000
      2      -6.3696      1.00000
      3      -4.4075      1.00000
      4      -1.6152      1.00000
      5       1.5654      1.00000
      6       4.0066     -0.00000
      7       4.2646     -0.00000
      8       5.2962     -0.00000
      9       5.5216     -0.00000
     10       5.9924     -0.00000
     11       7.0929     -0.00000
     12       7.3904     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7257      1.00000
      2      -6.3696      1.00000
      3      -4.4075      1.00000
      4      -1.6152      1.00000
      5       1.5654      1.00000
      6       4.0066     -0.00000
      7       4.2646     -0.00000
      8       5.2962     -0.00000
      9       5.5216     -0.00000
     10       5.9924     -0.00000
     11       7.0929     -0.00000
     12       7.3904     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2487      1.00000
      3      -2.3017      1.00000
      4       0.1085      1.00000
      5       0.6615      1.00000
      6       1.9112      1.00000
      7       3.1688     -0.00704
      8       3.6675     -0.00000
      9       4.0093     -0.00000
     10       4.8393     -0.00000
     11       6.3489     -0.00000
     12       6.8952     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2487      1.00000
      3      -2.3017      1.00000
      4       0.1085      1.00000
      5       0.6615      1.00000
      6       1.9112      1.00000
      7       3.1688     -0.00704
      8       3.6675     -0.00000
      9       4.0093     -0.00000
     10       4.8393     -0.00000
     11       6.3489     -0.00000
     12       6.8952     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2487      1.00000
      3      -2.3017      1.00000
      4       0.1085      1.00000
      5       0.6615      1.00000
      6       1.9112      1.00000
      7       3.1688     -0.00704
      8       3.6675     -0.00000
      9       4.0093     -0.00000
     10       4.8393     -0.00000
     11       6.3489     -0.00000
     12       6.8952     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2487      1.00000
      3      -2.3017      1.00000
      4       0.1085      1.00000
      5       0.6615      1.00000
      6       1.9112      1.00000
      7       3.1688     -0.00704
      8       3.6675     -0.00000
      9       4.0093     -0.00000
     10       4.8393     -0.00000
     11       6.3489     -0.00000
     12       6.8952     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2487      1.00000
      3      -2.3017      1.00000
      4       0.1085      1.00000
      5       0.6615      1.00000
      6       1.9112      1.00000
      7       3.1688     -0.00704
      8       3.6675     -0.00000
      9       4.0093     -0.00000
     10       4.8393     -0.00000
     11       6.3489     -0.00000
     12       6.8952     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2487      1.00000
      3      -2.3017      1.00000
      4       0.1085      1.00000
      5       0.6615      1.00000
      6       1.9112      1.00000
      7       3.1688     -0.00704
      8       3.6675     -0.00000
      9       4.0093     -0.00000
     10       4.8393     -0.00000
     11       6.3489     -0.00000
     12       6.8952     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9017      1.00000
      2      -2.8652      1.00000
      3      -1.5883      1.00000
      4      -1.5438      1.00000
      5       0.0487      1.00000
      6       0.9146      1.00000
      7       2.7042      0.72707
      8       2.9748     -0.03029
      9       3.8377     -0.00000
     10       4.7783     -0.00000
     11       6.1548     -0.00000
     12       6.4630     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9017      1.00000
      2      -2.8652      1.00000
      3      -1.5883      1.00000
      4      -1.5438      1.00000
      5       0.0487      1.00000
      6       0.9146      1.00000
      7       2.7042      0.72709
      8       2.9748     -0.03029
      9       3.8377     -0.00000
     10       4.7783     -0.00000
     11       6.1548     -0.00000
     12       6.4630     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9017      1.00000
      2      -2.8652      1.00000
      3      -1.5883      1.00000
      4      -1.5438      1.00000
      5       0.0487      1.00000
      6       0.9146      1.00000
      7       2.7042      0.72713
      8       2.9748     -0.03029
      9       3.8377     -0.00000
     10       4.7783     -0.00000
     11       6.1548     -0.00000
     12       6.4630     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1830      1.00000
      2      -1.8457      1.00000
      3      -0.2204      1.00000
      4      -0.1880      1.00000
      5      -0.0630      1.00000
      6       0.9902      1.00000
      7       1.2826      1.00000
      8       2.4478      1.02427
      9       3.6629     -0.00000
     10       3.8121     -0.00000
     11       5.9492     -0.00000
     12       6.1595     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1830      1.00000
      2      -1.8457      1.00000
      3      -0.2204      1.00000
      4      -0.1880      1.00000
      5      -0.0630      1.00000
      6       0.9902      1.00000
      7       1.2826      1.00000
      8       2.4478      1.02427
      9       3.6629     -0.00000
     10       3.8121     -0.00000
     11       5.9491     -0.00000
     12       6.1597     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1830      1.00000
      2      -1.8457      1.00000
      3      -0.2204      1.00000
      4      -0.1880      1.00000
      5      -0.0630      1.00000
      6       0.9902      1.00000
      7       1.2826      1.00000
      8       2.4478      1.02427
      9       3.6629     -0.00000
     10       3.8121     -0.00000
     11       5.9490     -0.00000
     12       6.1597     -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
  8.086  13.804   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.804  23.559   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.471   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471   0.000  -0.000  15.783   0.000
 -0.000  -0.000   0.000   0.000   5.468   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.559   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.390 -62.163   0.000  -0.129   0.000  -0.000  -0.014  -0.000
-62.163  33.201  -0.000   0.060  -0.000   0.000   0.009   0.000
  0.000  -0.000   2.099  -0.000  -0.000  -0.326   0.000   0.000
 -0.129   0.060  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.5176: real time    114.4256
    FORNL :  cpu time      0.3462: real time      0.3513
    FORCOR:  cpu time      1.8808: real time      1.8921
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.322E-05 -.108E-05 0.155E+03   0.410E-13 0.247E-13 -.154E+03   -.322E-05 0.235E-05 -.112E+01
   0.316E-05 -.231E-05 0.509E+02   -.138E-12 -.831E-13 -.512E+02   -.422E-05 0.169E-05 0.509E+00
   0.165E-05 0.288E-05 -.528E+02   0.133E-12 0.826E-13 0.530E+02   0.684E-06 -.264E-05 -.200E+00
   0.657E-05 0.792E-06 -.153E+03   -.359E-13 -.193E-13 0.152E+03   -.564E-05 -.260E-07 0.783E+00
 -----------------------------------------------------------------------------------------------
   0.170E-04 0.110E-05 0.220E-01   0.721E-15 0.484E-14 -.284E-13   -.124E-04 0.138E-05 -.311E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000001     -0.158600
      1.42873      0.82488      2.33311        -0.000001     -0.000001      0.142680
      2.85746      1.64976      4.65563         0.000001     -0.000000      0.030301
      0.00000      0.00000      7.05996         0.000000      0.000000     -0.014381
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000003     -0.009929


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97645161 eV

  energy  without entropy=      -10.97688106  energy(sigma->0) =      -10.97659476
 
 d Force = 0.3398063E-03[ 0.125E-04, 0.667E-03]  d Energy = 0.4378986E-03-0.981E-04
 d Force = 0.5150067E+01[ 0.514E+01, 0.517E+01]  d Ewald  = 0.5150069E+01-0.264E-05


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


    POTLOK:  cpu time      1.8807: real time      1.8921


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.543E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  18.0190
 eigenvalue spectrum of G is 18.0190


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


    WAVPRE:  cpu time      0.0054: real time      0.0610
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0340: real time      0.0341
    POTLOK:  cpu time      1.8758: real time      1.8876
    EDDIAG:  cpu time    154.3782: real time    155.7629
    CHARGE:  cpu time      0.1542: real time      0.1560
 writing wavefunctions
     LOOP+:  cpu time   2616.7641: real time   2640.5544


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


    POTLOK:  cpu time      0.6418: real time      0.6477
    SETDIJ:  cpu time      1.2178: real time      1.2233
    TRIAL :  cpu time    154.1447: real time    155.5210
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1551: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.1663: real time    157.5563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1114615E-01  (-0.5594192E-02)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0021508 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.87090858
  -Hartree energ DENC   =      -503.15889050
  -exchange      EXHF   =        26.43737333
  -V(xc)+E(xc)   XCENC  =       -66.90925651
  PAW double counting   =     81533.47442830   -81452.70801449
  entropy T*S    EENTRO =         0.00213281
  eigenvalues    EBANDS =       -35.88305531
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96529881 eV

  energy without entropy =      -10.96743162  energy(sigma->0) =      -10.96600974
  exchange ACFDT corr.  =        -0.00100906  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2173: real time      1.2229
    TRIAL :  cpu time    154.2092: real time    155.5868
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1540: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    156.2258: real time    157.6167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4367945E-02  (-0.3833216E-02)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0021171 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.87090858
  -Hartree energ DENC   =      -503.96421834
  -exchange      EXHF   =        26.44382017
  -V(xc)+E(xc)   XCENC  =       -66.90711621
  PAW double counting   =     81528.64093430   -81447.87469003
  entropy T*S    EENTRO =         0.00234359
  eigenvalues    EBANDS =       -35.09087118
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96966675 eV

  energy without entropy =      -10.97201034  energy(sigma->0) =      -10.97044795
  exchange ACFDT corr.  =        -0.00081155  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6486
    SETDIJ:  cpu time      1.2252: real time      1.2309
    TRIAL :  cpu time    154.4639: real time    155.8526
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1552: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    156.4905: real time    157.8923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2833733E-02  (-0.2073230E-02)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0020770 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.87090858
  -Hartree energ DENC   =      -504.50665765
  -exchange      EXHF   =        26.44902099
  -V(xc)+E(xc)   XCENC  =       -66.90535329
  PAW double counting   =     81542.37454855   -81461.60835995
  entropy T*S    EENTRO =         0.00227895
  eigenvalues    EBANDS =       -34.55838447
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97250048 eV

  energy without entropy =      -10.97477944  energy(sigma->0) =      -10.97326013
  exchange ACFDT corr.  =        -0.00072039  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6484
    SETDIJ:  cpu time      1.2272: real time      1.2329
    TRIAL :  cpu time    154.1832: real time    155.5759
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.2107: real time    157.6163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1574819E-02  (-0.1178907E-02)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0020370 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.87090858
  -Hartree energ DENC   =      -504.50343523
  -exchange      EXHF   =        26.45051862
  -V(xc)+E(xc)   XCENC  =       -66.90483669
  PAW double counting   =     81572.26548163   -81491.49916307
  entropy T*S    EENTRO =         0.00211835
  eigenvalues    EBANDS =       -34.56526125
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97407530 eV

  energy without entropy =      -10.97619365  energy(sigma->0) =      -10.97478142
  exchange ACFDT corr.  =        -0.00073635  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2306: real time      1.2361
    TRIAL :  cpu time    154.3366: real time    155.7288
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1545: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    156.3669: real time    157.7720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8905483E-03  (-0.6515534E-03)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0020015 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.87090858
  -Hartree energ DENC   =      -504.26312958
  -exchange      EXHF   =        26.44981166
  -V(xc)+E(xc)   XCENC  =       -66.90508291
  PAW double counting   =     81605.02691850   -81524.26043738
  entropy T*S    EENTRO =         0.00203088
  eigenvalues    EBANDS =       -34.80550622
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97496585 eV

  energy without entropy =      -10.97699673  energy(sigma->0) =      -10.97564281
  exchange ACFDT corr.  =        -0.00080521  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6480
    SETDIJ:  cpu time      1.2252: real time      1.2307
    TRIAL :  cpu time    154.3472: real time    155.7286
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1546: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    156.3720: real time    157.7662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5024868E-03  (-0.3953972E-03)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0019733 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.87090858
  -Hartree energ DENC   =      -504.12794926
  -exchange      EXHF   =        26.44897661
  -V(xc)+E(xc)   XCENC  =       -66.90538979
  PAW double counting   =     81631.05046254   -81550.28384302
  entropy T*S    EENTRO =         0.00203237
  eigenvalues    EBANDS =       -34.94009802
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97546834 eV

  energy without entropy =      -10.97750071  energy(sigma->0) =      -10.97614579
  exchange ACFDT corr.  =        -0.00084087  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6486
    SETDIJ:  cpu time      1.2216: real time      1.2272
    TRIAL :  cpu time    154.3319: real time    155.7147
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.3536: real time    157.7495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3054838E-03  (-0.2110707E-03)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0019534 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.87090858
  -Hartree energ DENC   =      -504.15461320
  -exchange      EXHF   =        26.44873620
  -V(xc)+E(xc)   XCENC  =       -66.90550522
  PAW double counting   =     81650.10494925   -81569.33828906
  entropy T*S    EENTRO =         0.00205600
  eigenvalues    EBANDS =       -34.91342589
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97577382 eV

  energy without entropy =      -10.97782982  energy(sigma->0) =      -10.97645915
  exchange ACFDT corr.  =        -0.00083199  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2203: real time      1.2258
    TRIAL :  cpu time    154.2208: real time    155.6024
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1552: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    156.2413: real time    157.6361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1582743E-03  (-0.1144323E-03)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0019405 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.87090858
  -Hartree energ DENC   =      -504.21777885
  -exchange      EXHF   =        26.44880763
  -V(xc)+E(xc)   XCENC  =       -66.90551892
  PAW double counting   =     81666.40424468   -81585.63763074
  entropy T*S    EENTRO =         0.00205590
  eigenvalues    EBANDS =       -34.85045362
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97593210 eV

  energy without entropy =      -10.97798800  energy(sigma->0) =      -10.97661740
  exchange ACFDT corr.  =        -0.00081293  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2236: real time      1.2293
    TRIAL :  cpu time    154.4179: real time    155.8006
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.4416: real time    157.8375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9474313E-04  (-0.8031519E-04)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0019310 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.87090858
  -Hartree energ DENC   =      -504.22839558
  -exchange      EXHF   =        26.44885425
  -V(xc)+E(xc)   XCENC  =       -66.90554089
  PAW double counting   =     81682.09761733   -81601.33102616
  entropy T*S    EENTRO =         0.00203635
  eigenvalues    EBANDS =       -34.83993343
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97602684 eV

  energy without entropy =      -10.97806318  energy(sigma->0) =      -10.97670562
  exchange ACFDT corr.  =        -0.00080593  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2252: real time      1.2310
    TRIAL :  cpu time    154.4020: real time    155.7888
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.4276: real time    157.8277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6623688E-04  (-0.4672867E-04)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0019219 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.87090858
  -Hartree energ DENC   =      -504.19816327
  -exchange      EXHF   =        26.44883335
  -V(xc)+E(xc)   XCENC  =       -66.90558011
  PAW double counting   =     81698.54972485   -81617.78319224
  entropy T*S    EENTRO =         0.00202161
  eigenvalues    EBANDS =       -34.87009372
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97609308 eV

  energy without entropy =      -10.97811468  energy(sigma->0) =      -10.97676694
  exchange ACFDT corr.  =        -0.00080901  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2331: real time      1.2389
    TRIAL :  cpu time    154.2933: real time    155.6825
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1551: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.3267: real time    157.7288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3789757E-04  (-0.2615322E-04)
 number of electron      12.0000000 magnetization      -0.0000012
 augmentation part       -0.0019120 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.87090858
  -Hartree energ DENC   =      -504.17648510
  -exchange      EXHF   =        26.44887610
  -V(xc)+E(xc)   XCENC  =       -66.90558686
  PAW double counting   =     81715.55352494   -81634.78702766
  entropy T*S    EENTRO =         0.00202289
  eigenvalues    EBANDS =       -34.89179574
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97613097 eV

  energy without entropy =      -10.97815387  energy(sigma->0) =      -10.97680527
  exchange ACFDT corr.  =        -0.00081018  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6482
    SETDIJ:  cpu time      1.2327: real time      1.2381
    TRIAL :  cpu time    154.3880: real time    155.7745
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.4207: real time    157.8200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2145920E-04  (-0.1525115E-04)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0019015 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.87090858
  -Hartree energ DENC   =      -504.18296016
  -exchange      EXHF   =        26.44902459
  -V(xc)+E(xc)   XCENC  =       -66.90554680
  PAW double counting   =     81732.64774874   -81651.88124838
  entropy T*S    EENTRO =         0.00203270
  eigenvalues    EBANDS =       -34.88553506
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97615243 eV

  energy without entropy =      -10.97818513  energy(sigma->0) =      -10.97683000
  exchange ACFDT corr.  =        -0.00080400  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6480
    SETDIJ:  cpu time      1.2343: real time      1.2395
    TRIAL :  cpu time    154.4383: real time    155.8354
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1546: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    156.4719: real time    157.8817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1238374E-04  (-0.8315142E-05)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0018924 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.87090858
  -Hartree energ DENC   =      -504.20224127
  -exchange      EXHF   =        26.44918407
  -V(xc)+E(xc)   XCENC  =       -66.90549471
  PAW double counting   =     81749.57895449   -81668.81247974
  entropy T*S    EENTRO =         0.00203884
  eigenvalues    EBANDS =       -34.86646210
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97616482 eV

  energy without entropy =      -10.97820366  energy(sigma->0) =      -10.97684443
  exchange ACFDT corr.  =        -0.00079436  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2325: real time      1.2384
    TRIAL :  cpu time    154.3369: real time    155.7237
    CORREC:  cpu time      0.0020: real time      0.0021
    EDDIAG:  cpu time    154.4558: real time    155.8499
    CHARGE:  cpu time      0.1547: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    310.8251: real time    313.6193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6684932E-05  (-0.4652813E-05)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0018857 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.87090858
  -Hartree energ DENC   =      -504.21331419
  -exchange      EXHF   =        26.44925281
  -V(xc)+E(xc)   XCENC  =       -66.90546819
  PAW double counting   =     81764.79123741   -81684.02478084
  entropy T*S    EENTRO =         0.00203750
  eigenvalues    EBANDS =       -34.85548751
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97617150 eV

  energy without entropy =      -10.97820900  energy(sigma->0) =      -10.97685067
  exchange ACFDT corr.  =        -0.00078737  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0951


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4663       2 -70.3800       3 -70.3937       4 -70.4965
 
 
 
 E-fermi :   2.7697     XC(G=0):  -4.7865     alpha+bet : -8.1680

 Fermi energy:         2.7696717446

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3546      1.00000
      2     -10.0045      1.00000
      3      -8.0523      1.00000
      4      -5.2585      1.00000
      5      -1.9434      1.00000
      6       1.9929      1.00000
      7       4.5039     -0.00000
      8       6.5236     -0.00000
      9       6.6918     -0.00000
     10      10.8270      0.00000
     11      10.8544      0.00000
     12      15.5517      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0544      1.00000
      2      -9.7033      1.00000
      3      -7.7491      1.00000
      4      -4.9492      1.00000
      5      -1.6398      1.00000
      6       2.2936      1.00184
      7       4.7604     -0.00000
      8       6.7729     -0.00000
      9       6.9356     -0.00000
     10      10.9644      0.00000
     11      11.0706      0.00000
     12      11.9789      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0544      1.00000
      2      -9.7033      1.00000
      3      -7.7491      1.00000
      4      -4.9492      1.00000
      5      -1.6398      1.00000
      6       2.2936      1.00184
      7       4.7604     -0.00000
      8       6.7729     -0.00000
      9       6.9356     -0.00000
     10      10.9644      0.00000
     11      11.0706      0.00000
     12      11.9789      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0544      1.00000
      2      -9.7033      1.00000
      3      -7.7491      1.00000
      4      -4.9492      1.00000
      5      -1.6398      1.00000
      6       2.2936      1.00184
      7       4.7604     -0.00000
      8       6.7729     -0.00000
      9       6.9356     -0.00000
     10      10.9644      0.00000
     11      11.0706      0.00000
     12      11.9789      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1533      1.00000
      2      -8.7989      1.00000
      3      -6.8391      1.00000
      4      -4.0252      1.00000
      5      -0.7351      1.00000
      6       3.1420     -0.01256
      7       5.4953     -0.00000
      8       7.2186     -0.00000
      9       7.5811     -0.00000
     10       8.1010     -0.00000
     11       8.7767      0.00000
     12      10.4204      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1533      1.00000
      2      -8.7989      1.00000
      3      -6.8391      1.00000
      4      -4.0252      1.00000
      5      -0.7351      1.00000
      6       3.1420     -0.01256
      7       5.4953     -0.00000
      8       7.2186     -0.00000
      9       7.5811     -0.00000
     10       8.1010     -0.00000
     11       8.7767      0.00000
     12      10.4204      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1533      1.00000
      2      -8.7989      1.00000
      3      -6.8391      1.00000
      4      -4.0252      1.00000
      5      -0.7351      1.00000
      6       3.1420     -0.01256
      7       5.4953     -0.00000
      8       7.2186     -0.00000
      9       7.5811     -0.00000
     10       8.1010     -0.00000
     11       8.7767      0.00000
     12      10.4204      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2886      1.00000
      3      -5.3213      1.00000
      4      -2.5001      1.00000
      5       0.7233      1.00000
      6       3.2667     -0.00130
      7       4.5202     -0.00000
      8       5.0199     -0.00000
      9       6.4560     -0.00000
     10       6.9413     -0.00000
     11       8.7111      0.00000
     12       8.9777      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2886      1.00000
      3      -5.3213      1.00000
      4      -2.5001      1.00000
      5       0.7233      1.00000
      6       3.2667     -0.00130
      7       4.5202     -0.00000
      8       5.0199     -0.00000
      9       6.4560     -0.00000
     10       6.9413     -0.00000
     11       8.7137      0.00000
     12       9.0196      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2886      1.00000
      3      -5.3213      1.00000
      4      -2.5001      1.00000
      5       0.7233      1.00000
      6       3.2667     -0.00130
      7       4.5202     -0.00000
      8       5.0199     -0.00000
      9       6.4560     -0.00000
     10       6.9413     -0.00000
     11       8.7100      0.00000
     12       9.0032      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5362      1.00000
      2      -5.1678      1.00000
      3      -3.2066      1.00000
      4      -0.7625      1.00000
      5      -0.2213      1.00000
      6       1.0705      1.00000
      7       2.8581      0.16492
      8       3.0722     -0.02750
      9       5.5412     -0.00000
     10       6.5186     -0.00000
     11       8.2772      0.00000
     12       9.4115      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5362      1.00000
      2      -5.1678      1.00000
      3      -3.2066      1.00000
      4      -0.7625      1.00000
      5      -0.2213      1.00000
      6       1.0705      1.00000
      7       2.8581      0.16491
      8       3.0722     -0.02750
      9       5.5412     -0.00000
     10       6.5186     -0.00000
     11       8.2772      0.00000
     12       9.8552      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5362      1.00000
      2      -5.1678      1.00000
      3      -3.2066      1.00000
      4      -0.7625      1.00000
      5      -0.2213      1.00000
      6       1.0705      1.00000
      7       2.8581      0.16495
      8       3.0722     -0.02751
      9       5.5412     -0.00000
     10       6.5186     -0.00000
     11       8.2772      0.00000
     12       8.6872      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8258      1.00000
      2      -3.7991      1.00000
      3      -2.4953      1.00000
      4      -2.4475      1.00000
      5      -0.8166      1.00000
      6       0.0338      1.00000
      7       2.3727      1.00828
      8       2.6363      0.95234
      9       5.2627     -0.00000
     10       5.6615     -0.00000
     11       8.4418      0.00000
     12       9.5314      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8258      1.00000
      2      -3.7991      1.00000
      3      -2.4953      1.00000
      4      -2.4475      1.00000
      5      -0.8166      1.00000
      6       0.0338      1.00000
      7       2.3727      1.00829
      8       2.6363      0.95237
      9       5.2627     -0.00000
     10       5.6615     -0.00000
     11       8.4418      0.00000
     12       9.2368      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8258      1.00000
      2      -3.7991      1.00000
      3      -2.4953      1.00000
      4      -2.4475      1.00000
      5      -0.8166      1.00000
      6       0.0338      1.00000
      7       2.3727      1.00828
      8       2.6363      0.95238
      9       5.2627     -0.00000
     10       5.6615     -0.00000
     11       8.4418      0.00000
     12       9.0253      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4538      1.00000
      2      -9.1005      1.00000
      3      -7.1425      1.00000
      4      -4.3326      1.00000
      5      -1.0355      1.00000
      6       2.8696      0.13643
      7       5.2622     -0.00000
      8       7.2511     -0.00000
      9       7.3933     -0.00000
     10       9.9201      0.00000
     11       9.9521      0.00000
     12      10.8871      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4538      1.00000
      2      -9.1005      1.00000
      3      -7.1425      1.00000
      4      -4.3326      1.00000
      5      -1.0355      1.00000
      6       2.8696      0.13643
      7       5.2622     -0.00000
      8       7.2511     -0.00000
      9       7.3933     -0.00000
     10       9.9201      0.00000
     11       9.9521      0.00000
     12      10.8822      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4538      1.00000
      2      -9.1005      1.00000
      3      -7.1425      1.00000
      4      -4.3326      1.00000
      5      -1.0355      1.00000
      6       2.8696      0.13643
      7       5.2622     -0.00000
      8       7.2511     -0.00000
      9       7.3933     -0.00000
     10       9.9201      0.00000
     11       9.9521      0.00000
     12      10.8851      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2513      1.00000
      2      -7.8933      1.00000
      3      -5.9285      1.00000
      4      -3.1061      1.00000
      5       0.1569      1.00000
      6       3.8809     -0.00000
      7       5.6075     -0.00000
      8       6.4161     -0.00000
      9       6.9406     -0.00000
     10       8.0001     -0.00000
     11       8.3997      0.00000
     12       8.5496      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2513      1.00000
      2      -7.8933      1.00000
      3      -5.9285      1.00000
      4      -3.1061      1.00000
      5       0.1569      1.00000
      6       3.8809     -0.00000
      7       5.6075     -0.00000
      8       6.4161     -0.00000
      9       6.9406     -0.00000
     10       8.0001     -0.00000
     11       8.3997      0.00000
     12       8.5496      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2513      1.00000
      2      -7.8933      1.00000
      3      -5.9285      1.00000
      4      -3.1061      1.00000
      5       0.1569      1.00000
      6       3.8809     -0.00000
      7       5.6075     -0.00000
      8       6.4161     -0.00000
      9       6.9406     -0.00000
     10       8.0001     -0.00000
     11       8.3997      0.00000
     12       8.5496      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2513      1.00000
      2      -7.8933      1.00000
      3      -5.9285      1.00000
      4      -3.1061      1.00000
      5       0.1569      1.00000
      6       3.8809     -0.00000
      7       5.6075     -0.00000
      8       6.4161     -0.00000
      9       6.9406     -0.00000
     10       8.0001     -0.00000
     11       8.3997      0.00000
     12       8.5496      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2513      1.00000
      2      -7.8933      1.00000
      3      -5.9285      1.00000
      4      -3.1061      1.00000
      5       0.1569      1.00000
      6       3.8809     -0.00000
      7       5.6075     -0.00000
      8       6.4161     -0.00000
      9       6.9406     -0.00000
     10       8.0001     -0.00000
     11       8.3997      0.00000
     12       8.5496      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2513      1.00000
      2      -7.8933      1.00000
      3      -5.9285      1.00000
      4      -3.1061      1.00000
      5       0.1569      1.00000
      6       3.8809     -0.00000
      7       5.6075     -0.00000
      8       6.4161     -0.00000
      9       6.9406     -0.00000
     10       8.0001     -0.00000
     11       8.3997      0.00000
     12       8.5496      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4428      1.00000
      2      -6.0777      1.00000
      3      -4.1084      1.00000
      4      -1.3111      1.00000
      5       1.3572      1.00000
      6       2.1557      1.00006
      7       3.1396     -0.01288
      8       4.8855     -0.00000
      9       5.6337     -0.00000
     10       7.0860     -0.00000
     11       7.4682     -0.00000
     12       8.0226     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4428      1.00000
      2      -6.0777      1.00000
      3      -4.1084      1.00000
      4      -1.3111      1.00000
      5       1.3572      1.00000
      6       2.1557      1.00006
      7       3.1396     -0.01288
      8       4.8855     -0.00000
      9       5.6337     -0.00000
     10       7.0860     -0.00000
     11       7.4682     -0.00000
     12       8.0226     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4428      1.00000
      2      -6.0777      1.00000
      3      -4.1084      1.00000
      4      -1.3111      1.00000
      5       1.3572      1.00000
      6       2.1557      1.00006
      7       3.1396     -0.01288
      8       4.8855     -0.00000
      9       5.6337     -0.00000
     10       7.0860     -0.00000
     11       7.4682     -0.00000
     12       8.0226     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4428      1.00000
      2      -6.0777      1.00000
      3      -4.1084      1.00000
      4      -1.3111      1.00000
      5       1.3572      1.00000
      6       2.1557      1.00006
      7       3.1396     -0.01288
      8       4.8855     -0.00000
      9       5.6337     -0.00000
     10       7.0860     -0.00000
     11       7.4682     -0.00000
     12       8.0226     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4428      1.00000
      2      -6.0777      1.00000
      3      -4.1084      1.00000
      4      -1.3111      1.00000
      5       1.3572      1.00000
      6       2.1557      1.00006
      7       3.1396     -0.01288
      8       4.8855     -0.00000
      9       5.6337     -0.00000
     10       7.0860     -0.00000
     11       7.4682     -0.00000
     12       8.0226     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4428      1.00000
      2      -6.0777      1.00000
      3      -4.1084      1.00000
      4      -1.3111      1.00000
      5       1.3572      1.00000
      6       2.1557      1.00006
      7       3.1396     -0.01288
      8       4.8855     -0.00000
      9       5.6337     -0.00000
     10       7.0860     -0.00000
     11       7.4682     -0.00000
     12       8.0226     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0222      1.00000
      2      -3.6564      1.00000
      3      -2.0140      1.00000
      4      -1.7672      1.00000
      5      -0.6188      1.00000
      6       1.0904      1.00000
      7       1.7305      1.00000
      8       4.1221     -0.00000
      9       4.3579     -0.00000
     10       6.5709     -0.00000
     11       7.0530     -0.00000
     12       7.8239     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0222      1.00000
      2      -3.6564      1.00000
      3      -2.0140      1.00000
      4      -1.7672      1.00000
      5      -0.6188      1.00000
      6       1.0904      1.00000
      7       1.7305      1.00000
      8       4.1221     -0.00000
      9       4.3579     -0.00000
     10       6.5709     -0.00000
     11       7.0530     -0.00000
     12       7.8239     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0222      1.00000
      2      -3.6564      1.00000
      3      -2.0140      1.00000
      4      -1.7672      1.00000
      5      -0.6188      1.00000
      6       1.0904      1.00000
      7       1.7305      1.00000
      8       4.1221     -0.00000
      9       4.3579     -0.00000
     10       6.5709     -0.00000
     11       7.0530     -0.00000
     12       7.8239     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0222      1.00000
      2      -3.6564      1.00000
      3      -2.0140      1.00000
      4      -1.7672      1.00000
      5      -0.6188      1.00000
      6       1.0904      1.00000
      7       1.7305      1.00000
      8       4.1221     -0.00000
      9       4.3579     -0.00000
     10       6.5709     -0.00000
     11       7.0530     -0.00000
     12       7.8239     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0222      1.00000
      2      -3.6564      1.00000
      3      -2.0140      1.00000
      4      -1.7672      1.00000
      5      -0.6188      1.00000
      6       1.0904      1.00000
      7       1.7305      1.00000
      8       4.1221     -0.00000
      9       4.3579     -0.00000
     10       6.5709     -0.00000
     11       7.0530     -0.00000
     12       7.8239     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0222      1.00000
      2      -3.6564      1.00000
      3      -2.0140      1.00000
      4      -1.7672      1.00000
      5      -0.6188      1.00000
      6       1.0904      1.00000
      7       1.7305      1.00000
      8       4.1221     -0.00000
      9       4.3579     -0.00000
     10       6.5709     -0.00000
     11       7.0530     -0.00000
     12       7.8239     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7446      1.00000
      2      -6.3811      1.00000
      3      -4.4109      1.00000
      4      -1.5939      1.00000
      5       1.5713      1.00000
      6       3.9928     -0.00000
      7       4.2469     -0.00000
      8       5.2934     -0.00000
      9       5.5124     -0.00000
     10       6.0072     -0.00000
     11       7.0920     -0.00000
     12       7.3955     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7446      1.00000
      2      -6.3811      1.00000
      3      -4.4109      1.00000
      4      -1.5939      1.00000
      5       1.5713      1.00000
      6       3.9928     -0.00000
      7       4.2469     -0.00000
      8       5.2934     -0.00000
      9       5.5124     -0.00000
     10       6.0072     -0.00000
     11       7.0920     -0.00000
     12       7.3955     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7446      1.00000
      2      -6.3811      1.00000
      3      -4.4109      1.00000
      4      -1.5939      1.00000
      5       1.5713      1.00000
      6       3.9928     -0.00000
      7       4.2469     -0.00000
      8       5.2934     -0.00000
      9       5.5124     -0.00000
     10       6.0072     -0.00000
     11       7.0920     -0.00000
     12       7.3955     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6276      1.00000
      2      -4.2608      1.00000
      3      -2.3063      1.00000
      4       0.1051      1.00000
      5       0.6590      1.00000
      6       1.9022      1.00000
      7       3.1542     -0.01043
      8       3.6584     -0.00000
      9       4.0131     -0.00000
     10       4.8325     -0.00000
     11       6.3573     -0.00000
     12       6.9039     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6276      1.00000
      2      -4.2608      1.00000
      3      -2.3063      1.00000
      4       0.1051      1.00000
      5       0.6590      1.00000
      6       1.9022      1.00000
      7       3.1542     -0.01043
      8       3.6584     -0.00000
      9       4.0131     -0.00000
     10       4.8325     -0.00000
     11       6.3573     -0.00000
     12       6.9039     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6276      1.00000
      2      -4.2608      1.00000
      3      -2.3063      1.00000
      4       0.1051      1.00000
      5       0.6590      1.00000
      6       1.9022      1.00000
      7       3.1542     -0.01043
      8       3.6584     -0.00000
      9       4.0131     -0.00000
     10       4.8325     -0.00000
     11       6.3573     -0.00000
     12       6.9039     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6276      1.00000
      2      -4.2608      1.00000
      3      -2.3063      1.00000
      4       0.1051      1.00000
      5       0.6590      1.00000
      6       1.9022      1.00000
      7       3.1542     -0.01043
      8       3.6584     -0.00000
      9       4.0131     -0.00000
     10       4.8325     -0.00000
     11       6.3573     -0.00000
     12       6.9039     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6276      1.00000
      2      -4.2608      1.00000
      3      -2.3063      1.00000
      4       0.1051      1.00000
      5       0.6590      1.00000
      6       1.9022      1.00000
      7       3.1542     -0.01043
      8       3.6584     -0.00000
      9       4.0131     -0.00000
     10       4.8325     -0.00000
     11       6.3573     -0.00000
     12       6.9039     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6276      1.00000
      2      -4.2608      1.00000
      3      -2.3063      1.00000
      4       0.1051      1.00000
      5       0.6590      1.00000
      6       1.9022      1.00000
      7       3.1542     -0.01043
      8       3.6584     -0.00000
      9       4.0131     -0.00000
     10       4.8325     -0.00000
     11       6.3573     -0.00000
     12       6.9039     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9222      1.00000
      2      -2.8870      1.00000
      3      -1.5968      1.00000
      4      -1.5612      1.00000
      5       0.0425      1.00000
      6       0.9126      1.00000
      7       2.6909      0.81304
      8       2.9844     -0.03085
      9       3.8521     -0.00000
     10       4.7748     -0.00000
     11       6.1579     -0.00000
     12       6.4624     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9222      1.00000
      2      -2.8870      1.00000
      3      -1.5968      1.00000
      4      -1.5612      1.00000
      5       0.0425      1.00000
      6       0.9126      1.00000
      7       2.6909      0.81307
      8       2.9844     -0.03085
      9       3.8521     -0.00000
     10       4.7748     -0.00000
     11       6.1579     -0.00000
     12       6.4624     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9222      1.00000
      2      -2.8870      1.00000
      3      -1.5968      1.00000
      4      -1.5612      1.00000
      5       0.0425      1.00000
      6       0.9126      1.00000
      7       2.6909      0.81307
      8       2.9844     -0.03085
      9       3.8521     -0.00000
     10       4.7748     -0.00000
     11       6.1579     -0.00000
     12       6.4624     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2046      1.00000
      2      -1.8585      1.00000
      3      -0.2425      1.00000
      4      -0.2099      1.00000
      5      -0.0737      1.00000
      6       0.9787      1.00000
      7       1.2734      1.00000
      8       2.4468      1.02212
      9       3.6783     -0.00000
     10       3.8115     -0.00000
     11       5.9686     -0.00000
     12       6.1825     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2046      1.00000
      2      -1.8585      1.00000
      3      -0.2425      1.00000
      4      -0.2099      1.00000
      5      -0.0737      1.00000
      6       0.9787      1.00000
      7       1.2734      1.00000
      8       2.4468      1.02212
      9       3.6783     -0.00000
     10       3.8115     -0.00000
     11       5.9677     -0.00000
     12       6.1762     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2046      1.00000
      2      -1.8585      1.00000
      3      -0.2425      1.00000
      4      -0.2099      1.00000
      5      -0.0737      1.00000
      6       0.9787      1.00000
      7       1.2734      1.00000
      8       2.4468      1.02212
      9       3.6783     -0.00000
     10       3.8115     -0.00000
     11       5.9670     -0.00000
     12       6.1824     -0.00000
 Fermi energy:         2.7696717446

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3546      1.00000
      2     -10.0045      1.00000
      3      -8.0523      1.00000
      4      -5.2585      1.00000
      5      -1.9434      1.00000
      6       1.9929      1.00000
      7       4.5039     -0.00000
      8       6.5236     -0.00000
      9       6.6918     -0.00000
     10      10.8270      0.00000
     11      10.8544      0.00000
     12      15.5814      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0544      1.00000
      2      -9.7033      1.00000
      3      -7.7491      1.00000
      4      -4.9492      1.00000
      5      -1.6398      1.00000
      6       2.2936      1.00184
      7       4.7604     -0.00000
      8       6.7729     -0.00000
      9       6.9356     -0.00000
     10      10.9644      0.00000
     11      11.0706      0.00000
     12      11.9788      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0544      1.00000
      2      -9.7033      1.00000
      3      -7.7491      1.00000
      4      -4.9492      1.00000
      5      -1.6398      1.00000
      6       2.2936      1.00184
      7       4.7604     -0.00000
      8       6.7729     -0.00000
      9       6.9356     -0.00000
     10      10.9644      0.00000
     11      11.0706      0.00000
     12      11.9788      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0544      1.00000
      2      -9.7033      1.00000
      3      -7.7491      1.00000
      4      -4.9492      1.00000
      5      -1.6398      1.00000
      6       2.2936      1.00184
      7       4.7604     -0.00000
      8       6.7729     -0.00000
      9       6.9356     -0.00000
     10      10.9644      0.00000
     11      11.0706      0.00000
     12      11.9788      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1533      1.00000
      2      -8.7989      1.00000
      3      -6.8391      1.00000
      4      -4.0252      1.00000
      5      -0.7351      1.00000
      6       3.1420     -0.01256
      7       5.4953     -0.00000
      8       7.2186     -0.00000
      9       7.5811     -0.00000
     10       8.1010     -0.00000
     11       8.7767      0.00000
     12      10.4204      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1533      1.00000
      2      -8.7989      1.00000
      3      -6.8391      1.00000
      4      -4.0252      1.00000
      5      -0.7351      1.00000
      6       3.1420     -0.01256
      7       5.4953     -0.00000
      8       7.2186     -0.00000
      9       7.5811     -0.00000
     10       8.1010     -0.00000
     11       8.7767      0.00000
     12      10.4204      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1533      1.00000
      2      -8.7989      1.00000
      3      -6.8391      1.00000
      4      -4.0252      1.00000
      5      -0.7351      1.00000
      6       3.1420     -0.01256
      7       5.4953     -0.00000
      8       7.2186     -0.00000
      9       7.5811     -0.00000
     10       8.1010     -0.00000
     11       8.7767      0.00000
     12      10.4204      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2886      1.00000
      3      -5.3213      1.00000
      4      -2.5001      1.00000
      5       0.7233      1.00000
      6       3.2667     -0.00130
      7       4.5202     -0.00000
      8       5.0199     -0.00000
      9       6.4560     -0.00000
     10       6.9413     -0.00000
     11       8.7129      0.00000
     12       9.0660      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2886      1.00000
      3      -5.3213      1.00000
      4      -2.5001      1.00000
      5       0.7233      1.00000
      6       3.2667     -0.00130
      7       4.5202     -0.00000
      8       5.0199     -0.00000
      9       6.4560     -0.00000
     10       6.9413     -0.00000
     11       8.7114      0.00000
     12       9.0653      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6492      1.00000
      2      -7.2886      1.00000
      3      -5.3213      1.00000
      4      -2.5001      1.00000
      5       0.7233      1.00000
      6       3.2667     -0.00130
      7       4.5203     -0.00000
      8       5.0199     -0.00000
      9       6.4560     -0.00000
     10       6.9413     -0.00000
     11       8.7113      0.00000
     12       9.0558      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5362      1.00000
      2      -5.1678      1.00000
      3      -3.2066      1.00000
      4      -0.7625      1.00000
      5      -0.2213      1.00000
      6       1.0705      1.00000
      7       2.8581      0.16493
      8       3.0722     -0.02751
      9       5.5412     -0.00000
     10       6.5186     -0.00000
     11       8.2771      0.00000
     12       8.6843      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5362      1.00000
      2      -5.1678      1.00000
      3      -3.2066      1.00000
      4      -0.7625      1.00000
      5      -0.2213      1.00000
      6       1.0705      1.00000
      7       2.8581      0.16491
      8       3.0722     -0.02751
      9       5.5412     -0.00000
     10       6.5186     -0.00000
     11       8.2771      0.00000
     12       8.6858      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5362      1.00000
      2      -5.1678      1.00000
      3      -3.2066      1.00000
      4      -0.7625      1.00000
      5      -0.2213      1.00000
      6       1.0705      1.00000
      7       2.8581      0.16491
      8       3.0722     -0.02751
      9       5.5412     -0.00000
     10       6.5186     -0.00000
     11       8.2771      0.00000
     12       8.6846      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8258      1.00000
      2      -3.7991      1.00000
      3      -2.4953      1.00000
      4      -2.4475      1.00000
      5      -0.8166      1.00000
      6       0.0338      1.00000
      7       2.3727      1.00828
      8       2.6363      0.95241
      9       5.2627     -0.00000
     10       5.6615     -0.00000
     11       8.4418      0.00000
     12       9.0039      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8258      1.00000
      2      -3.7991      1.00000
      3      -2.4953      1.00000
      4      -2.4475      1.00000
      5      -0.8166      1.00000
      6       0.0338      1.00000
      7       2.3727      1.00828
      8       2.6363      0.95239
      9       5.2627     -0.00000
     10       5.6615     -0.00000
     11       8.4418      0.00000
     12       9.0872      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8258      1.00000
      2      -3.7991      1.00000
      3      -2.4953      1.00000
      4      -2.4475      1.00000
      5      -0.8166      1.00000
      6       0.0338      1.00000
      7       2.3727      1.00828
      8       2.6363      0.95241
      9       5.2627     -0.00000
     10       5.6615     -0.00000
     11       8.4418      0.00000
     12       9.0210      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4538      1.00000
      2      -9.1005      1.00000
      3      -7.1425      1.00000
      4      -4.3326      1.00000
      5      -1.0355      1.00000
      6       2.8696      0.13641
      7       5.2622     -0.00000
      8       7.2511     -0.00000
      9       7.3933     -0.00000
     10       9.9201      0.00000
     11       9.9521      0.00000
     12      10.8707      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4538      1.00000
      2      -9.1005      1.00000
      3      -7.1425      1.00000
      4      -4.3326      1.00000
      5      -1.0355      1.00000
      6       2.8696      0.13641
      7       5.2622     -0.00000
      8       7.2511     -0.00000
      9       7.3933     -0.00000
     10       9.9201      0.00000
     11       9.9521      0.00000
     12      10.8516      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4538      1.00000
      2      -9.1005      1.00000
      3      -7.1425      1.00000
      4      -4.3326      1.00000
      5      -1.0355      1.00000
      6       2.8696      0.13641
      7       5.2622     -0.00000
      8       7.2511     -0.00000
      9       7.3933     -0.00000
     10       9.9202      0.00000
     11       9.9521      0.00000
     12      10.8645      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2513      1.00000
      2      -7.8933      1.00000
      3      -5.9285      1.00000
      4      -3.1061      1.00000
      5       0.1569      1.00000
      6       3.8809     -0.00000
      7       5.6075     -0.00000
      8       6.4161     -0.00000
      9       6.9406     -0.00000
     10       8.0001     -0.00000
     11       8.3998      0.00000
     12       8.5497      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2513      1.00000
      2      -7.8933      1.00000
      3      -5.9285      1.00000
      4      -3.1061      1.00000
      5       0.1569      1.00000
      6       3.8809     -0.00000
      7       5.6075     -0.00000
      8       6.4161     -0.00000
      9       6.9406     -0.00000
     10       8.0001     -0.00000
     11       8.3998      0.00000
     12       8.5497      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2513      1.00000
      2      -7.8933      1.00000
      3      -5.9285      1.00000
      4      -3.1061      1.00000
      5       0.1569      1.00000
      6       3.8809     -0.00000
      7       5.6075     -0.00000
      8       6.4161     -0.00000
      9       6.9406     -0.00000
     10       8.0001     -0.00000
     11       8.3998      0.00000
     12       8.5497      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2513      1.00000
      2      -7.8933      1.00000
      3      -5.9285      1.00000
      4      -3.1061      1.00000
      5       0.1569      1.00000
      6       3.8809     -0.00000
      7       5.6075     -0.00000
      8       6.4161     -0.00000
      9       6.9406     -0.00000
     10       8.0001     -0.00000
     11       8.3998      0.00000
     12       8.5497      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2513      1.00000
      2      -7.8933      1.00000
      3      -5.9285      1.00000
      4      -3.1061      1.00000
      5       0.1569      1.00000
      6       3.8809     -0.00000
      7       5.6075     -0.00000
      8       6.4161     -0.00000
      9       6.9406     -0.00000
     10       8.0001     -0.00000
     11       8.3998      0.00000
     12       8.5497      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2513      1.00000
      2      -7.8933      1.00000
      3      -5.9285      1.00000
      4      -3.1061      1.00000
      5       0.1569      1.00000
      6       3.8809     -0.00000
      7       5.6075     -0.00000
      8       6.4161     -0.00000
      9       6.9406     -0.00000
     10       8.0001     -0.00000
     11       8.3998      0.00000
     12       8.5497      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4428      1.00000
      2      -6.0777      1.00000
      3      -4.1084      1.00000
      4      -1.3111      1.00000
      5       1.3572      1.00000
      6       2.1557      1.00006
      7       3.1396     -0.01288
      8       4.8855     -0.00000
      9       5.6337     -0.00000
     10       7.0860     -0.00000
     11       7.4682     -0.00000
     12       8.0226     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4428      1.00000
      2      -6.0777      1.00000
      3      -4.1084      1.00000
      4      -1.3111      1.00000
      5       1.3572      1.00000
      6       2.1557      1.00006
      7       3.1396     -0.01288
      8       4.8855     -0.00000
      9       5.6337     -0.00000
     10       7.0860     -0.00000
     11       7.4682     -0.00000
     12       8.0226     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4428      1.00000
      2      -6.0777      1.00000
      3      -4.1084      1.00000
      4      -1.3111      1.00000
      5       1.3572      1.00000
      6       2.1557      1.00006
      7       3.1396     -0.01288
      8       4.8855     -0.00000
      9       5.6337     -0.00000
     10       7.0860     -0.00000
     11       7.4682     -0.00000
     12       8.0226     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4428      1.00000
      2      -6.0777      1.00000
      3      -4.1084      1.00000
      4      -1.3111      1.00000
      5       1.3572      1.00000
      6       2.1557      1.00006
      7       3.1396     -0.01288
      8       4.8855     -0.00000
      9       5.6337     -0.00000
     10       7.0860     -0.00000
     11       7.4682     -0.00000
     12       8.0226     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4428      1.00000
      2      -6.0777      1.00000
      3      -4.1084      1.00000
      4      -1.3111      1.00000
      5       1.3572      1.00000
      6       2.1557      1.00006
      7       3.1396     -0.01288
      8       4.8855     -0.00000
      9       5.6337     -0.00000
     10       7.0860     -0.00000
     11       7.4682     -0.00000
     12       8.0226     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4428      1.00000
      2      -6.0777      1.00000
      3      -4.1084      1.00000
      4      -1.3111      1.00000
      5       1.3572      1.00000
      6       2.1557      1.00006
      7       3.1396     -0.01288
      8       4.8855     -0.00000
      9       5.6337     -0.00000
     10       7.0860     -0.00000
     11       7.4682     -0.00000
     12       8.0226     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0222      1.00000
      2      -3.6564      1.00000
      3      -2.0140      1.00000
      4      -1.7672      1.00000
      5      -0.6188      1.00000
      6       1.0904      1.00000
      7       1.7305      1.00000
      8       4.1221     -0.00000
      9       4.3579     -0.00000
     10       6.5709     -0.00000
     11       7.0530     -0.00000
     12       7.8239     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0222      1.00000
      2      -3.6564      1.00000
      3      -2.0140      1.00000
      4      -1.7672      1.00000
      5      -0.6188      1.00000
      6       1.0904      1.00000
      7       1.7305      1.00000
      8       4.1221     -0.00000
      9       4.3579     -0.00000
     10       6.5709     -0.00000
     11       7.0530     -0.00000
     12       7.8239     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0222      1.00000
      2      -3.6564      1.00000
      3      -2.0140      1.00000
      4      -1.7672      1.00000
      5      -0.6188      1.00000
      6       1.0904      1.00000
      7       1.7305      1.00000
      8       4.1221     -0.00000
      9       4.3579     -0.00000
     10       6.5709     -0.00000
     11       7.0531     -0.00000
     12       7.8239     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0222      1.00000
      2      -3.6564      1.00000
      3      -2.0140      1.00000
      4      -1.7672      1.00000
      5      -0.6188      1.00000
      6       1.0904      1.00000
      7       1.7305      1.00000
      8       4.1221     -0.00000
      9       4.3579     -0.00000
     10       6.5709     -0.00000
     11       7.0530     -0.00000
     12       7.8239     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0222      1.00000
      2      -3.6564      1.00000
      3      -2.0140      1.00000
      4      -1.7672      1.00000
      5      -0.6188      1.00000
      6       1.0904      1.00000
      7       1.7305      1.00000
      8       4.1221     -0.00000
      9       4.3579     -0.00000
     10       6.5709     -0.00000
     11       7.0530     -0.00000
     12       7.8239     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0222      1.00000
      2      -3.6564      1.00000
      3      -2.0140      1.00000
      4      -1.7672      1.00000
      5      -0.6188      1.00000
      6       1.0904      1.00000
      7       1.7305      1.00000
      8       4.1221     -0.00000
      9       4.3579     -0.00000
     10       6.5709     -0.00000
     11       7.0530     -0.00000
     12       7.8239     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7446      1.00000
      2      -6.3811      1.00000
      3      -4.4109      1.00000
      4      -1.5939      1.00000
      5       1.5713      1.00000
      6       3.9928     -0.00000
      7       4.2469     -0.00000
      8       5.2934     -0.00000
      9       5.5124     -0.00000
     10       6.0072     -0.00000
     11       7.0920     -0.00000
     12       7.3955     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7446      1.00000
      2      -6.3811      1.00000
      3      -4.4109      1.00000
      4      -1.5939      1.00000
      5       1.5713      1.00000
      6       3.9928     -0.00000
      7       4.2469     -0.00000
      8       5.2934     -0.00000
      9       5.5124     -0.00000
     10       6.0072     -0.00000
     11       7.0920     -0.00000
     12       7.3955     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7446      1.00000
      2      -6.3811      1.00000
      3      -4.4109      1.00000
      4      -1.5939      1.00000
      5       1.5713      1.00000
      6       3.9928     -0.00000
      7       4.2469     -0.00000
      8       5.2934     -0.00000
      9       5.5124     -0.00000
     10       6.0072     -0.00000
     11       7.0920     -0.00000
     12       7.3955     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6276      1.00000
      2      -4.2608      1.00000
      3      -2.3063      1.00000
      4       0.1051      1.00000
      5       0.6590      1.00000
      6       1.9022      1.00000
      7       3.1542     -0.01043
      8       3.6584     -0.00000
      9       4.0131     -0.00000
     10       4.8325     -0.00000
     11       6.3573     -0.00000
     12       6.9039     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6276      1.00000
      2      -4.2608      1.00000
      3      -2.3063      1.00000
      4       0.1051      1.00000
      5       0.6590      1.00000
      6       1.9022      1.00000
      7       3.1542     -0.01043
      8       3.6584     -0.00000
      9       4.0131     -0.00000
     10       4.8325     -0.00000
     11       6.3573     -0.00000
     12       6.9039     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6276      1.00000
      2      -4.2608      1.00000
      3      -2.3063      1.00000
      4       0.1051      1.00000
      5       0.6590      1.00000
      6       1.9022      1.00000
      7       3.1542     -0.01043
      8       3.6584     -0.00000
      9       4.0131     -0.00000
     10       4.8325     -0.00000
     11       6.3573     -0.00000
     12       6.9039     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6276      1.00000
      2      -4.2608      1.00000
      3      -2.3063      1.00000
      4       0.1051      1.00000
      5       0.6590      1.00000
      6       1.9022      1.00000
      7       3.1542     -0.01043
      8       3.6584     -0.00000
      9       4.0131     -0.00000
     10       4.8325     -0.00000
     11       6.3573     -0.00000
     12       6.9039     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6276      1.00000
      2      -4.2608      1.00000
      3      -2.3063      1.00000
      4       0.1051      1.00000
      5       0.6590      1.00000
      6       1.9022      1.00000
      7       3.1542     -0.01043
      8       3.6584     -0.00000
      9       4.0131     -0.00000
     10       4.8325     -0.00000
     11       6.3573     -0.00000
     12       6.9039     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6276      1.00000
      2      -4.2608      1.00000
      3      -2.3063      1.00000
      4       0.1051      1.00000
      5       0.6590      1.00000
      6       1.9022      1.00000
      7       3.1542     -0.01043
      8       3.6584     -0.00000
      9       4.0131     -0.00000
     10       4.8325     -0.00000
     11       6.3573     -0.00000
     12       6.9039     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9222      1.00000
      2      -2.8870      1.00000
      3      -1.5968      1.00000
      4      -1.5612      1.00000
      5       0.0425      1.00000
      6       0.9126      1.00000
      7       2.6909      0.81311
      8       2.9844     -0.03085
      9       3.8521     -0.00000
     10       4.7748     -0.00000
     11       6.1579     -0.00000
     12       6.4624     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9222      1.00000
      2      -2.8870      1.00000
      3      -1.5968      1.00000
      4      -1.5612      1.00000
      5       0.0425      1.00000
      6       0.9126      1.00000
      7       2.6909      0.81310
      8       2.9844     -0.03085
      9       3.8521     -0.00000
     10       4.7748     -0.00000
     11       6.1579     -0.00000
     12       6.4624     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9222      1.00000
      2      -2.8870      1.00000
      3      -1.5968      1.00000
      4      -1.5612      1.00000
      5       0.0425      1.00000
      6       0.9126      1.00000
      7       2.6909      0.81309
      8       2.9844     -0.03085
      9       3.8521     -0.00000
     10       4.7748     -0.00000
     11       6.1579     -0.00000
     12       6.4624     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2046      1.00000
      2      -1.8585      1.00000
      3      -0.2425      1.00000
      4      -0.2099      1.00000
      5      -0.0737      1.00000
      6       0.9787      1.00000
      7       1.2734      1.00000
      8       2.4468      1.02212
      9       3.6783     -0.00000
     10       3.8115     -0.00000
     11       5.9680     -0.00000
     12       6.1834     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2046      1.00000
      2      -1.8585      1.00000
      3      -0.2425      1.00000
      4      -0.2099      1.00000
      5      -0.0737      1.00000
      6       0.9787      1.00000
      7       1.2734      1.00000
      8       2.4468      1.02212
      9       3.6783     -0.00000
     10       3.8115     -0.00000
     11       5.9679     -0.00000
     12       6.1839     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2046      1.00000
      2      -1.8585      1.00000
      3      -0.2425      1.00000
      4      -0.2099      1.00000
      5      -0.0737      1.00000
      6       0.9787      1.00000
      7       1.2734      1.00000
      8       2.4468      1.02212
      9       3.6783     -0.00000
     10       3.8115     -0.00000
     11       5.9678     -0.00000
     12       6.1842     -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
  8.086  13.803  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.803  23.558  -0.000  -0.003  -0.000   0.000  -0.009  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.803   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.803  23.558   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.402 -62.170  -0.000  -0.139   0.000   0.000  -0.012  -0.000
-62.170  33.205   0.000   0.065  -0.000  -0.000   0.008   0.000
 -0.000   0.000   2.100   0.000   0.000  -0.326  -0.000   0.000
 -0.139   0.065   0.000   1.661  -0.000  -0.000  -0.255   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
 -0.012   0.008  -0.000  -0.255   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      0.0014: real time      0.0014
    FORHF :  cpu time    113.6579: real time    114.5612
    FORNL :  cpu time      0.3457: real time      0.3510
    FORCOR:  cpu time      1.8830: real time      1.8942
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.281E-05 -.110E-05 0.156E+03   0.408E-13 0.243E-13 -.155E+03   -.362E-05 0.102E-05 -.111E+01
   0.168E-05 0.245E-05 0.513E+02   -.137E-12 -.797E-13 -.517E+02   -.852E-06 -.121E-05 0.455E+00
   -.486E-06 -.767E-05 -.529E+02   0.138E-12 0.839E-13 0.531E+02   -.114E-05 0.823E-05 -.186E+00
   -.261E-05 0.120E-05 -.154E+03   -.411E-13 -.238E-13 0.153E+03   0.364E-05 0.115E-05 0.841E+00
 -----------------------------------------------------------------------------------------------
   0.210E-05 -.521E-05 0.489E-02   0.721E-15 0.484E-14 0.000E+00   -.198E-05 0.918E-05 0.162E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001     -0.155726
      1.42873      0.82488      2.33311         0.000001     -0.000000      0.123902
      2.85746      1.64976      4.64546        -0.000001     -0.000000      0.014589
      0.00000      0.00000      7.03710         0.000001      0.000002      0.017236
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000004      0.007644


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97617150 eV

  energy  without entropy=      -10.97820900  energy(sigma->0) =      -10.97685067
 
 d Force =-0.2609155E-03[-0.542E-03, 0.206E-04]  d Energy =-0.2801047E-03 0.192E-04
 d Force =-0.4033680E+01[-0.404E+01,-0.402E+01]  d Ewald  =-0.4033681E+01 0.133E-05


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


    POTLOK:  cpu time      1.8776: real time      1.8893


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.246E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.3625
 eigenvalue spectrum of G is  9.3625


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


    WAVPRE:  cpu time      0.0053: real time      0.0723
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0341
    POTLOK:  cpu time      1.8754: real time      1.8871
    EDDIAG:  cpu time    154.5572: real time    155.9670
    CHARGE:  cpu time      0.1544: real time      0.1560
 writing wavefunctions
     LOOP+:  cpu time   2618.2510: real time   2642.0563


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


    POTLOK:  cpu time      0.6477: real time      0.6538
    SETDIJ:  cpu time      1.2296: real time      1.2351
    TRIAL :  cpu time    154.1911: real time    155.5832
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.2295: real time    157.6359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6909535E-03  (-0.4697610E-03)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0019552 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.73185447
  -Hartree energ DENC   =      -503.33813877
  -exchange      EXHF   =        26.44343491
  -V(xc)+E(xc)   XCENC  =       -66.90736621
  PAW double counting   =     81753.87071841   -81673.10383824
  entropy T*S    EENTRO =         0.00149079
  eigenvalues    EBANDS =       -34.58315364
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97547386 eV

  energy without entropy =      -10.97696465  energy(sigma->0) =      -10.97597079
  exchange ACFDT corr.  =        -0.00105068  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2331: real time      1.2387
    TRIAL :  cpu time    154.0716: real time    155.4558
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1552: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    156.1056: real time    157.5032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3550220E-03  (-0.3298478E-03)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0019539 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.73185447
  -Hartree energ DENC   =      -503.11777910
  -exchange      EXHF   =        26.44163794
  -V(xc)+E(xc)   XCENC  =       -66.90795290
  PAW double counting   =     81758.26312765   -81677.49619610
  entropy T*S    EENTRO =         0.00144776
  eigenvalues    EBANDS =       -34.80144478
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97582888 eV

  energy without entropy =      -10.97727665  energy(sigma->0) =      -10.97631147
  exchange ACFDT corr.  =        -0.00114011  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2369: real time      1.2426
    TRIAL :  cpu time    154.4183: real time    155.8093
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1549: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    156.4554: real time    157.8596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2357005E-03  (-0.1782870E-03)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0019567 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.73185447
  -Hartree energ DENC   =      -502.97483891
  -exchange      EXHF   =        26.44020675
  -V(xc)+E(xc)   XCENC  =       -66.90842329
  PAW double counting   =     81762.18330834   -81681.41634557
  entropy T*S    EENTRO =         0.00147821
  eigenvalues    EBANDS =       -34.94270731
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97606458 eV

  energy without entropy =      -10.97754280  energy(sigma->0) =      -10.97655732
  exchange ACFDT corr.  =        -0.00113057  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6483
    SETDIJ:  cpu time      1.2375: real time      1.2432
    TRIAL :  cpu time    154.1772: real time    155.5795
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.2151: real time    157.6303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1250639E-03  (-0.8790544E-04)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0019608 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.73185447
  -Hartree energ DENC   =      -502.99476456
  -exchange      EXHF   =        26.43991873
  -V(xc)+E(xc)   XCENC  =       -66.90852523
  PAW double counting   =     81764.51976711   -81683.75281507
  entropy T*S    EENTRO =         0.00152449
  eigenvalues    EBANDS =       -34.92253646
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97618965 eV

  energy without entropy =      -10.97771414  energy(sigma->0) =      -10.97669781
  exchange ACFDT corr.  =        -0.00111894  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6481
    SETDIJ:  cpu time      1.2360: real time      1.2415
    TRIAL :  cpu time    154.3561: real time    155.7588
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.3918: real time    157.8075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6055261E-04  (-0.3947071E-04)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0019635 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.73185447
  -Hartree energ DENC   =      -503.07083487
  -exchange      EXHF   =        26.44024337
  -V(xc)+E(xc)   XCENC  =       -66.90842262
  PAW double counting   =     81769.30983637   -81688.54298781
  entropy T*S    EENTRO =         0.00154439
  eigenvalues    EBANDS =       -34.84689676
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97625020 eV

  energy without entropy =      -10.97779459  energy(sigma->0) =      -10.97676500
  exchange ACFDT corr.  =        -0.00109763  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6494
    SETDIJ:  cpu time      1.2366: real time      1.2422
    TRIAL :  cpu time    154.6576: real time    156.0601
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    156.6960: real time    158.1116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2657347E-04  (-0.2000443E-04)
 number of electron      12.0000000 magnetization      -0.0000012
 augmentation part       -0.0019634 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.73185447
  -Hartree energ DENC   =      -503.10624513
  -exchange      EXHF   =        26.44053049
  -V(xc)+E(xc)   XCENC  =       -66.90832497
  PAW double counting   =     81777.07493422   -81696.30808642
  entropy T*S    EENTRO =         0.00154014
  eigenvalues    EBANDS =       -34.81191698
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97627677 eV

  energy without entropy =      -10.97781692  energy(sigma->0) =      -10.97679016
  exchange ACFDT corr.  =        -0.00108924  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6419: real time      0.6478
    SETDIJ:  cpu time      1.2342: real time      1.2400
    TRIAL :  cpu time    154.3140: real time    155.7045
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.3478: real time    157.7516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1406079E-04  (-0.1021083E-04)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0019614 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.73185447
  -Hartree energ DENC   =      -503.09398728
  -exchange      EXHF   =        26.44058797
  -V(xc)+E(xc)   XCENC  =       -66.90829854
  PAW double counting   =     81787.03198517   -81706.26517244
  entropy T*S    EENTRO =         0.00153193
  eigenvalues    EBANDS =       -34.82423349
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97629084 eV

  energy without entropy =      -10.97782276  energy(sigma->0) =      -10.97680148
  exchange ACFDT corr.  =        -0.00109322  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2344: real time      1.2400
    TRIAL :  cpu time    154.3876: real time    155.7806
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.6174: real time    156.0128
    CHARGE:  cpu time      0.1546: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    311.0394: real time    313.8408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7085720E-05  (-0.6496983E-05)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0019585 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.73185447
  -Hartree energ DENC   =      -503.07400969
  -exchange      EXHF   =        26.44050934
  -V(xc)+E(xc)   XCENC  =       -66.90830824
  PAW double counting   =     81796.61168504   -81715.84485819
  entropy T*S    EENTRO =         0.00153124
  eigenvalues    EBANDS =       -34.84416613
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97629792 eV

  energy without entropy =      -10.97782916  energy(sigma->0) =      -10.97680833
  exchange ACFDT corr.  =        -0.00109936  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0798


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4632       2 -70.3850       3 -70.3985       4 -70.4981
 
 
 
 E-fermi :   2.7700     XC(G=0):  -4.7887     alpha+bet : -8.1680

 Fermi energy:         2.7699516789

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3502      1.00000
      2     -10.0029      1.00000
      3      -8.0514      1.00000
      4      -5.2651      1.00000
      5      -1.9464      1.00000
      6       1.9818      1.00000
      7       4.5003     -0.00000
      8       6.5229     -0.00000
      9       6.6857     -0.00000
     10      10.8225      0.00000
     11      10.8524      0.00000
     12      15.5559      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0500      1.00000
      2      -9.7016      1.00000
      3      -7.7481      1.00000
      4      -4.9558      1.00000
      5      -1.6427      1.00000
      6       2.2827      1.00159
      7       4.7569     -0.00000
      8       6.7722     -0.00000
      9       6.9296     -0.00000
     10      10.9614      0.00000
     11      11.0684      0.00000
     12      11.9811      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0500      1.00000
      2      -9.7016      1.00000
      3      -7.7481      1.00000
      4      -4.9558      1.00000
      5      -1.6427      1.00000
      6       2.2827      1.00159
      7       4.7569     -0.00000
      8       6.7722     -0.00000
      9       6.9296     -0.00000
     10      10.9614      0.00000
     11      11.0684      0.00000
     12      11.9811      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0500      1.00000
      2      -9.7016      1.00000
      3      -7.7481      1.00000
      4      -4.9558      1.00000
      5      -1.6427      1.00000
      6       2.2827      1.00159
      7       4.7569     -0.00000
      8       6.7722     -0.00000
      9       6.9296     -0.00000
     10      10.9614      0.00000
     11      11.0684      0.00000
     12      11.9811      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1488      1.00000
      2      -8.7972      1.00000
      3      -6.8381      1.00000
      4      -4.0316      1.00000
      5      -0.7378      1.00000
      6       3.1320     -0.01374
      7       5.4921     -0.00000
      8       7.2199     -0.00000
      9       7.5783     -0.00000
     10       8.0996     -0.00000
     11       8.7785      0.00000
     12      10.4211      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1488      1.00000
      2      -8.7972      1.00000
      3      -6.8381      1.00000
      4      -4.0316      1.00000
      5      -0.7378      1.00000
      6       3.1320     -0.01374
      7       5.4921     -0.00000
      8       7.2199     -0.00000
      9       7.5783     -0.00000
     10       8.0996     -0.00000
     11       8.7785      0.00000
     12      10.4211      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1488      1.00000
      2      -8.7972      1.00000
      3      -6.8381      1.00000
      4      -4.0316      1.00000
      5      -0.7378      1.00000
      6       3.1320     -0.01374
      7       5.4921     -0.00000
      8       7.2199     -0.00000
      9       7.5783     -0.00000
     10       8.0996     -0.00000
     11       8.7785      0.00000
     12      10.4211      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6446      1.00000
      2      -7.2868      1.00000
      3      -5.3201      1.00000
      4      -2.5062      1.00000
      5       0.7211      1.00000
      6       3.2701     -0.00110
      7       4.5178     -0.00000
      8       5.0156     -0.00000
      9       6.4565     -0.00000
     10       6.9391     -0.00000
     11       8.7070      0.00000
     12       8.9736      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6446      1.00000
      2      -7.2868      1.00000
      3      -5.3201      1.00000
      4      -2.5062      1.00000
      5       0.7211      1.00000
      6       3.2701     -0.00110
      7       4.5178     -0.00000
      8       5.0156     -0.00000
      9       6.4565     -0.00000
     10       6.9391     -0.00000
     11       8.7067      0.00000
     12       9.0090      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6446      1.00000
      2      -7.2868      1.00000
      3      -5.3201      1.00000
      4      -2.5062      1.00000
      5       0.7211      1.00000
      6       3.2701     -0.00110
      7       4.5178     -0.00000
      8       5.0156     -0.00000
      9       6.4565     -0.00000
     10       6.9391     -0.00000
     11       8.7063      0.00000
     12       8.9988      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5313      1.00000
      2      -5.1659      1.00000
      3      -3.2051      1.00000
      4      -0.7620      1.00000
      5      -0.2218      1.00000
      6       1.0715      1.00000
      7       2.8580      0.16313
      8       3.0713     -0.02704
      9       5.5355     -0.00000
     10       6.5096     -0.00000
     11       8.2740      0.00000
     12       9.2063      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5313      1.00000
      2      -5.1659      1.00000
      3      -3.2051      1.00000
      4      -0.7620      1.00000
      5      -0.2218      1.00000
      6       1.0715      1.00000
      7       2.8580      0.16312
      8       3.0713     -0.02704
      9       5.5355     -0.00000
     10       6.5096     -0.00000
     11       8.2741      0.00000
     12       9.7442      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5313      1.00000
      2      -5.1659      1.00000
      3      -3.2051      1.00000
      4      -0.7620      1.00000
      5      -0.2218      1.00000
      6       1.0715      1.00000
      7       2.8580      0.16312
      8       3.0713     -0.02704
      9       5.5355     -0.00000
     10       6.5096     -0.00000
     11       8.2740      0.00000
     12       8.6834      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8212      1.00000
      2      -3.7938      1.00000
      3      -2.4937      1.00000
      4      -2.4449      1.00000
      5      -0.8148      1.00000
      6       0.0347      1.00000
      7       2.3675      1.00776
      8       2.6295      0.95774
      9       5.2614     -0.00000
     10       5.6581     -0.00000
     11       8.4331      0.00000
     12       9.4850      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8212      1.00000
      2      -3.7938      1.00000
      3      -2.4937      1.00000
      4      -2.4449      1.00000
      5      -0.8148      1.00000
      6       0.0347      1.00000
      7       2.3675      1.00776
      8       2.6295      0.95775
      9       5.2614     -0.00000
     10       5.6581     -0.00000
     11       8.4331      0.00000
     12       9.1477      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8212      1.00000
      2      -3.7938      1.00000
      3      -2.4937      1.00000
      4      -2.4449      1.00000
      5      -0.8148      1.00000
      6       0.0347      1.00000
      7       2.3675      1.00776
      8       2.6295      0.95775
      9       5.2614     -0.00000
     10       5.6581     -0.00000
     11       8.4331      0.00000
     12       9.0116      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4493      1.00000
      2      -9.0988      1.00000
      3      -7.1415      1.00000
      4      -4.3391      1.00000
      5      -1.0383      1.00000
      6       2.8593      0.15553
      7       5.2589     -0.00000
      8       7.2507     -0.00000
      9       7.3877     -0.00000
     10       9.9234      0.00000
     11       9.9566      0.00000
     12      10.8868      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4493      1.00000
      2      -9.0988      1.00000
      3      -7.1415      1.00000
      4      -4.3391      1.00000
      5      -1.0383      1.00000
      6       2.8593      0.15553
      7       5.2589     -0.00000
      8       7.2507     -0.00000
      9       7.3877     -0.00000
     10       9.9234      0.00000
     11       9.9566      0.00000
     12      10.8824      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4493      1.00000
      2      -9.0988      1.00000
      3      -7.1415      1.00000
      4      -4.3391      1.00000
      5      -1.0383      1.00000
      6       2.8593      0.15553
      7       5.2589     -0.00000
      8       7.2507     -0.00000
      9       7.3877     -0.00000
     10       9.9234      0.00000
     11       9.9566      0.00000
     12      10.8854      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2467      1.00000
      2      -7.8916      1.00000
      3      -5.9274      1.00000
      4      -3.1123      1.00000
      5       0.1545      1.00000
      6       3.8730     -0.00000
      7       5.6096     -0.00000
      8       6.4147     -0.00000
      9       6.9416     -0.00000
     10       8.0014     -0.00000
     11       8.3980      0.00000
     12       8.5508      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2467      1.00000
      2      -7.8916      1.00000
      3      -5.9274      1.00000
      4      -3.1123      1.00000
      5       0.1545      1.00000
      6       3.8730     -0.00000
      7       5.6096     -0.00000
      8       6.4147     -0.00000
      9       6.9416     -0.00000
     10       8.0014     -0.00000
     11       8.3980      0.00000
     12       8.5508      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2467      1.00000
      2      -7.8916      1.00000
      3      -5.9274      1.00000
      4      -3.1123      1.00000
      5       0.1545      1.00000
      6       3.8730     -0.00000
      7       5.6096     -0.00000
      8       6.4147     -0.00000
      9       6.9416     -0.00000
     10       8.0014     -0.00000
     11       8.3980      0.00000
     12       8.5508      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2467      1.00000
      2      -7.8916      1.00000
      3      -5.9274      1.00000
      4      -3.1123      1.00000
      5       0.1545      1.00000
      6       3.8730     -0.00000
      7       5.6096     -0.00000
      8       6.4147     -0.00000
      9       6.9416     -0.00000
     10       8.0014     -0.00000
     11       8.3980      0.00000
     12       8.5508      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2467      1.00000
      2      -7.8916      1.00000
      3      -5.9274      1.00000
      4      -3.1123      1.00000
      5       0.1545      1.00000
      6       3.8730     -0.00000
      7       5.6096     -0.00000
      8       6.4147     -0.00000
      9       6.9416     -0.00000
     10       8.0014     -0.00000
     11       8.3980      0.00000
     12       8.5508      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2467      1.00000
      2      -7.8916      1.00000
      3      -5.9274      1.00000
      4      -3.1123      1.00000
      5       0.1545      1.00000
      6       3.8730     -0.00000
      7       5.6096     -0.00000
      8       6.4147     -0.00000
      9       6.9416     -0.00000
     10       8.0014     -0.00000
     11       8.3980      0.00000
     12       8.5508      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4380      1.00000
      2      -6.0758      1.00000
      3      -4.1070      1.00000
      4      -1.3168      1.00000
      5       1.3600      1.00000
      6       2.1561      1.00007
      7       3.1407     -0.01232
      8       4.8870     -0.00000
      9       5.6263     -0.00000
     10       7.0862     -0.00000
     11       7.4650     -0.00000
     12       8.0189     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4380      1.00000
      2      -6.0758      1.00000
      3      -4.1070      1.00000
      4      -1.3168      1.00000
      5       1.3600      1.00000
      6       2.1561      1.00007
      7       3.1407     -0.01232
      8       4.8870     -0.00000
      9       5.6263     -0.00000
     10       7.0862     -0.00000
     11       7.4650     -0.00000
     12       8.0189     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4380      1.00000
      2      -6.0758      1.00000
      3      -4.1070      1.00000
      4      -1.3168      1.00000
      5       1.3600      1.00000
      6       2.1561      1.00007
      7       3.1407     -0.01232
      8       4.8870     -0.00000
      9       5.6263     -0.00000
     10       7.0862     -0.00000
     11       7.4650     -0.00000
     12       8.0189     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4380      1.00000
      2      -6.0758      1.00000
      3      -4.1070      1.00000
      4      -1.3168      1.00000
      5       1.3600      1.00000
      6       2.1561      1.00007
      7       3.1407     -0.01232
      8       4.8870     -0.00000
      9       5.6263     -0.00000
     10       7.0862     -0.00000
     11       7.4650     -0.00000
     12       8.0189     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4380      1.00000
      2      -6.0758      1.00000
      3      -4.1070      1.00000
      4      -1.3168      1.00000
      5       1.3600      1.00000
      6       2.1561      1.00007
      7       3.1407     -0.01232
      8       4.8870     -0.00000
      9       5.6263     -0.00000
     10       7.0862     -0.00000
     11       7.4650     -0.00000
     12       8.0189     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4380      1.00000
      2      -6.0758      1.00000
      3      -4.1070      1.00000
      4      -1.3168      1.00000
      5       1.3600      1.00000
      6       2.1561      1.00007
      7       3.1407     -0.01232
      8       4.8870     -0.00000
      9       5.6263     -0.00000
     10       7.0862     -0.00000
     11       7.4650     -0.00000
     12       8.0189     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0172      1.00000
      2      -3.6544      1.00000
      3      -2.0089      1.00000
      4      -1.7652      1.00000
      5      -0.6174      1.00000
      6       1.0882      1.00000
      7       1.7285      1.00000
      8       4.1179     -0.00000
      9       4.3546     -0.00000
     10       6.5745     -0.00000
     11       7.0505     -0.00000
     12       7.8212     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0172      1.00000
      2      -3.6544      1.00000
      3      -2.0089      1.00000
      4      -1.7652      1.00000
      5      -0.6174      1.00000
      6       1.0882      1.00000
      7       1.7285      1.00000
      8       4.1179     -0.00000
      9       4.3546     -0.00000
     10       6.5745     -0.00000
     11       7.0505     -0.00000
     12       7.8212     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0172      1.00000
      2      -3.6544      1.00000
      3      -2.0089      1.00000
      4      -1.7652      1.00000
      5      -0.6174      1.00000
      6       1.0882      1.00000
      7       1.7285      1.00000
      8       4.1179     -0.00000
      9       4.3546     -0.00000
     10       6.5745     -0.00000
     11       7.0505     -0.00000
     12       7.8212     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0172      1.00000
      2      -3.6544      1.00000
      3      -2.0089      1.00000
      4      -1.7652      1.00000
      5      -0.6174      1.00000
      6       1.0882      1.00000
      7       1.7285      1.00000
      8       4.1179     -0.00000
      9       4.3546     -0.00000
     10       6.5745     -0.00000
     11       7.0505     -0.00000
     12       7.8212     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0172      1.00000
      2      -3.6544      1.00000
      3      -2.0089      1.00000
      4      -1.7652      1.00000
      5      -0.6174      1.00000
      6       1.0882      1.00000
      7       1.7285      1.00000
      8       4.1179     -0.00000
      9       4.3546     -0.00000
     10       6.5745     -0.00000
     11       7.0505     -0.00000
     12       7.8212     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0172      1.00000
      2      -3.6544      1.00000
      3      -2.0089      1.00000
      4      -1.7652      1.00000
      5      -0.6174      1.00000
      6       1.0882      1.00000
      7       1.7285      1.00000
      8       4.1179     -0.00000
      9       4.3546     -0.00000
     10       6.5745     -0.00000
     11       7.0505     -0.00000
     12       7.8212     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7399      1.00000
      2      -6.3792      1.00000
      3      -4.4096      1.00000
      4      -1.5999      1.00000
      5       1.5694      1.00000
      6       3.9965     -0.00000
      7       4.2513     -0.00000
      8       5.2931     -0.00000
      9       5.5142     -0.00000
     10       6.0022     -0.00000
     11       7.0923     -0.00000
     12       7.3942     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7399      1.00000
      2      -6.3792      1.00000
      3      -4.4096      1.00000
      4      -1.5999      1.00000
      5       1.5694      1.00000
      6       3.9965     -0.00000
      7       4.2513     -0.00000
      8       5.2931     -0.00000
      9       5.5142     -0.00000
     10       6.0022     -0.00000
     11       7.0923     -0.00000
     12       7.3942     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7399      1.00000
      2      -6.3792      1.00000
      3      -4.4096      1.00000
      4      -1.5999      1.00000
      5       1.5694      1.00000
      6       3.9965     -0.00000
      7       4.2513     -0.00000
      8       5.2931     -0.00000
      9       5.5142     -0.00000
     10       6.0022     -0.00000
     11       7.0923     -0.00000
     12       7.3942     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6225      1.00000
      2      -4.2588      1.00000
      3      -2.3047      1.00000
      4       0.1059      1.00000
      5       0.6591      1.00000
      6       1.9037      1.00000
      7       3.1579     -0.00947
      8       3.6607     -0.00000
      9       4.0120     -0.00000
     10       4.8334     -0.00000
     11       6.3552     -0.00000
     12       6.9014     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6225      1.00000
      2      -4.2588      1.00000
      3      -2.3047      1.00000
      4       0.1059      1.00000
      5       0.6591      1.00000
      6       1.9037      1.00000
      7       3.1579     -0.00947
      8       3.6607     -0.00000
      9       4.0120     -0.00000
     10       4.8334     -0.00000
     11       6.3552     -0.00000
     12       6.9014     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6225      1.00000
      2      -4.2588      1.00000
      3      -2.3047      1.00000
      4       0.1059      1.00000
      5       0.6591      1.00000
      6       1.9037      1.00000
      7       3.1579     -0.00947
      8       3.6607     -0.00000
      9       4.0120     -0.00000
     10       4.8334     -0.00000
     11       6.3552     -0.00000
     12       6.9014     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6225      1.00000
      2      -4.2588      1.00000
      3      -2.3047      1.00000
      4       0.1059      1.00000
      5       0.6591      1.00000
      6       1.9037      1.00000
      7       3.1579     -0.00947
      8       3.6607     -0.00000
      9       4.0120     -0.00000
     10       4.8334     -0.00000
     11       6.3552     -0.00000
     12       6.9014     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6225      1.00000
      2      -4.2588      1.00000
      3      -2.3047      1.00000
      4       0.1059      1.00000
      5       0.6591      1.00000
      6       1.9037      1.00000
      7       3.1579     -0.00947
      8       3.6607     -0.00000
      9       4.0120     -0.00000
     10       4.8334     -0.00000
     11       6.3552     -0.00000
     12       6.9014     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6225      1.00000
      2      -4.2588      1.00000
      3      -2.3047      1.00000
      4       0.1059      1.00000
      5       0.6591      1.00000
      6       1.9037      1.00000
      7       3.1579     -0.00947
      8       3.6607     -0.00000
      9       4.0120     -0.00000
     10       4.8334     -0.00000
     11       6.3552     -0.00000
     12       6.9014     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9171      1.00000
      2      -2.8812      1.00000
      3      -1.5952      1.00000
      4      -1.5584      1.00000
      5       0.0444      1.00000
      6       0.9136      1.00000
      7       2.6944      0.78992
      8       2.9812     -0.03024
      9       3.8477     -0.00000
     10       4.7750     -0.00000
     11       6.1569     -0.00000
     12       6.4629     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9171      1.00000
      2      -2.8812      1.00000
      3      -1.5952      1.00000
      4      -1.5584      1.00000
      5       0.0444      1.00000
      6       0.9136      1.00000
      7       2.6944      0.78992
      8       2.9812     -0.03024
      9       3.8477     -0.00000
     10       4.7750     -0.00000
     11       6.1569     -0.00000
     12       6.4629     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9171      1.00000
      2      -2.8812      1.00000
      3      -1.5952      1.00000
      4      -1.5584      1.00000
      5       0.0444      1.00000
      6       0.9136      1.00000
      7       2.6944      0.78992
      8       2.9812     -0.03024
      9       3.8477     -0.00000
     10       4.7750     -0.00000
     11       6.1569     -0.00000
     12       6.4629     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1991      1.00000
      2      -1.8563      1.00000
      3      -0.2370      1.00000
      4      -0.2038      1.00000
      5      -0.0710      1.00000
      6       0.9801      1.00000
      7       1.2752      1.00000
      8       2.4475      1.02263
      9       3.6737     -0.00000
     10       3.8123     -0.00000
     11       5.9632     -0.00000
     12       6.1750     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1991      1.00000
      2      -1.8563      1.00000
      3      -0.2370      1.00000
      4      -0.2038      1.00000
      5      -0.0710      1.00000
      6       0.9801      1.00000
      7       1.2752      1.00000
      8       2.4475      1.02263
      9       3.6737     -0.00000
     10       3.8123     -0.00000
     11       5.9623     -0.00000
     12       6.1686     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1991      1.00000
      2      -1.8563      1.00000
      3      -0.2370      1.00000
      4      -0.2038      1.00000
      5      -0.0710      1.00000
      6       0.9801      1.00000
      7       1.2752      1.00000
      8       2.4475      1.02263
      9       3.6737     -0.00000
     10       3.8123     -0.00000
     11       5.9616     -0.00000
     12       6.1749     -0.00000
 Fermi energy:         2.7699516789

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3502      1.00000
      2     -10.0029      1.00000
      3      -8.0514      1.00000
      4      -5.2651      1.00000
      5      -1.9464      1.00000
      6       1.9818      1.00000
      7       4.5003     -0.00000
      8       6.5229     -0.00000
      9       6.6857     -0.00000
     10      10.8225      0.00000
     11      10.8524      0.00000
     12      15.5856      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0500      1.00000
      2      -9.7016      1.00000
      3      -7.7481      1.00000
      4      -4.9558      1.00000
      5      -1.6427      1.00000
      6       2.2827      1.00159
      7       4.7569     -0.00000
      8       6.7722     -0.00000
      9       6.9296     -0.00000
     10      10.9614      0.00000
     11      11.0684      0.00000
     12      11.9811      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0500      1.00000
      2      -9.7016      1.00000
      3      -7.7481      1.00000
      4      -4.9558      1.00000
      5      -1.6427      1.00000
      6       2.2827      1.00159
      7       4.7569     -0.00000
      8       6.7722     -0.00000
      9       6.9296     -0.00000
     10      10.9614      0.00000
     11      11.0684      0.00000
     12      11.9811      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0500      1.00000
      2      -9.7016      1.00000
      3      -7.7481      1.00000
      4      -4.9558      1.00000
      5      -1.6427      1.00000
      6       2.2827      1.00159
      7       4.7569     -0.00000
      8       6.7722     -0.00000
      9       6.9296     -0.00000
     10      10.9614      0.00000
     11      11.0684      0.00000
     12      11.9811      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1488      1.00000
      2      -8.7972      1.00000
      3      -6.8381      1.00000
      4      -4.0316      1.00000
      5      -0.7378      1.00000
      6       3.1320     -0.01374
      7       5.4921     -0.00000
      8       7.2199     -0.00000
      9       7.5783     -0.00000
     10       8.0996     -0.00000
     11       8.7785      0.00000
     12      10.4211      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1488      1.00000
      2      -8.7972      1.00000
      3      -6.8381      1.00000
      4      -4.0316      1.00000
      5      -0.7378      1.00000
      6       3.1320     -0.01374
      7       5.4921     -0.00000
      8       7.2199     -0.00000
      9       7.5783     -0.00000
     10       8.0996     -0.00000
     11       8.7785      0.00000
     12      10.4211      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1488      1.00000
      2      -8.7972      1.00000
      3      -6.8381      1.00000
      4      -4.0316      1.00000
      5      -0.7378      1.00000
      6       3.1320     -0.01374
      7       5.4921     -0.00000
      8       7.2199     -0.00000
      9       7.5783     -0.00000
     10       8.0996     -0.00000
     11       8.7785      0.00000
     12      10.4211      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6446      1.00000
      2      -7.2868      1.00000
      3      -5.3201      1.00000
      4      -2.5062      1.00000
      5       0.7211      1.00000
      6       3.2701     -0.00110
      7       4.5178     -0.00000
      8       5.0156     -0.00000
      9       6.4565     -0.00000
     10       6.9391     -0.00000
     11       8.7080      0.00000
     12       9.0610      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6446      1.00000
      2      -7.2868      1.00000
      3      -5.3201      1.00000
      4      -2.5062      1.00000
      5       0.7211      1.00000
      6       3.2701     -0.00110
      7       4.5178     -0.00000
      8       5.0156     -0.00000
      9       6.4565     -0.00000
     10       6.9391     -0.00000
     11       8.7070      0.00000
     12       9.0609      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6446      1.00000
      2      -7.2868      1.00000
      3      -5.3201      1.00000
      4      -2.5062      1.00000
      5       0.7211      1.00000
      6       3.2701     -0.00110
      7       4.5178     -0.00000
      8       5.0156     -0.00000
      9       6.4565     -0.00000
     10       6.9391     -0.00000
     11       8.7070      0.00000
     12       9.0513      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5313      1.00000
      2      -5.1659      1.00000
      3      -3.2051      1.00000
      4      -0.7620      1.00000
      5      -0.2218      1.00000
      6       1.0715      1.00000
      7       2.8580      0.16312
      8       3.0712     -0.02704
      9       5.5355     -0.00000
     10       6.5096     -0.00000
     11       8.2740      0.00000
     12       8.6821      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5313      1.00000
      2      -5.1659      1.00000
      3      -3.2051      1.00000
      4      -0.7620      1.00000
      5      -0.2218      1.00000
      6       1.0715      1.00000
      7       2.8580      0.16313
      8       3.0712     -0.02704
      9       5.5355     -0.00000
     10       6.5096     -0.00000
     11       8.2740      0.00000
     12       8.6827      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5313      1.00000
      2      -5.1659      1.00000
      3      -3.2051      1.00000
      4      -0.7620      1.00000
      5      -0.2218      1.00000
      6       1.0715      1.00000
      7       2.8580      0.16312
      8       3.0712     -0.02704
      9       5.5355     -0.00000
     10       6.5096     -0.00000
     11       8.2740      0.00000
     12       8.6822      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8212      1.00000
      2      -3.7938      1.00000
      3      -2.4937      1.00000
      4      -2.4449      1.00000
      5      -0.8148      1.00000
      6       0.0347      1.00000
      7       2.3675      1.00777
      8       2.6295      0.95775
      9       5.2614     -0.00000
     10       5.6581     -0.00000
     11       8.4331      0.00000
     12       8.9997      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8212      1.00000
      2      -3.7938      1.00000
      3      -2.4937      1.00000
      4      -2.4449      1.00000
      5      -0.8148      1.00000
      6       0.0347      1.00000
      7       2.3675      1.00776
      8       2.6295      0.95775
      9       5.2614     -0.00000
     10       5.6581     -0.00000
     11       8.4331      0.00000
     12       9.0479      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8212      1.00000
      2      -3.7938      1.00000
      3      -2.4937      1.00000
      4      -2.4449      1.00000
      5      -0.8148      1.00000
      6       0.0347      1.00000
      7       2.3675      1.00776
      8       2.6295      0.95775
      9       5.2614     -0.00000
     10       5.6581     -0.00000
     11       8.4331      0.00000
     12       9.0092      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4493      1.00000
      2      -9.0988      1.00000
      3      -7.1415      1.00000
      4      -4.3391      1.00000
      5      -1.0383      1.00000
      6       2.8593      0.15554
      7       5.2589     -0.00000
      8       7.2507     -0.00000
      9       7.3877     -0.00000
     10       9.9234      0.00000
     11       9.9566      0.00000
     12      10.8707      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4493      1.00000
      2      -9.0988      1.00000
      3      -7.1415      1.00000
      4      -4.3391      1.00000
      5      -1.0383      1.00000
      6       2.8593      0.15554
      7       5.2589     -0.00000
      8       7.2507     -0.00000
      9       7.3877     -0.00000
     10       9.9234      0.00000
     11       9.9566      0.00000
     12      10.8514      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4493      1.00000
      2      -9.0988      1.00000
      3      -7.1415      1.00000
      4      -4.3391      1.00000
      5      -1.0383      1.00000
      6       2.8593      0.15554
      7       5.2589     -0.00000
      8       7.2507     -0.00000
      9       7.3877     -0.00000
     10       9.9234      0.00000
     11       9.9566      0.00000
     12      10.8645      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2467      1.00000
      2      -7.8916      1.00000
      3      -5.9274      1.00000
      4      -3.1123      1.00000
      5       0.1545      1.00000
      6       3.8730     -0.00000
      7       5.6096     -0.00000
      8       6.4147     -0.00000
      9       6.9416     -0.00000
     10       8.0014     -0.00000
     11       8.3982      0.00000
     12       8.5509      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2467      1.00000
      2      -7.8916      1.00000
      3      -5.9274      1.00000
      4      -3.1123      1.00000
      5       0.1545      1.00000
      6       3.8730     -0.00000
      7       5.6096     -0.00000
      8       6.4147     -0.00000
      9       6.9416     -0.00000
     10       8.0014     -0.00000
     11       8.3982      0.00000
     12       8.5509      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2467      1.00000
      2      -7.8916      1.00000
      3      -5.9274      1.00000
      4      -3.1123      1.00000
      5       0.1545      1.00000
      6       3.8730     -0.00000
      7       5.6096     -0.00000
      8       6.4147     -0.00000
      9       6.9416     -0.00000
     10       8.0014     -0.00000
     11       8.3982      0.00000
     12       8.5509      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2467      1.00000
      2      -7.8916      1.00000
      3      -5.9274      1.00000
      4      -3.1123      1.00000
      5       0.1545      1.00000
      6       3.8730     -0.00000
      7       5.6096     -0.00000
      8       6.4147     -0.00000
      9       6.9416     -0.00000
     10       8.0014     -0.00000
     11       8.3982      0.00000
     12       8.5509      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2467      1.00000
      2      -7.8916      1.00000
      3      -5.9274      1.00000
      4      -3.1123      1.00000
      5       0.1545      1.00000
      6       3.8730     -0.00000
      7       5.6096     -0.00000
      8       6.4147     -0.00000
      9       6.9416     -0.00000
     10       8.0014     -0.00000
     11       8.3982      0.00000
     12       8.5509      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2467      1.00000
      2      -7.8916      1.00000
      3      -5.9274      1.00000
      4      -3.1123      1.00000
      5       0.1545      1.00000
      6       3.8730     -0.00000
      7       5.6096     -0.00000
      8       6.4147     -0.00000
      9       6.9416     -0.00000
     10       8.0014     -0.00000
     11       8.3982      0.00000
     12       8.5509      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4380      1.00000
      2      -6.0758      1.00000
      3      -4.1070      1.00000
      4      -1.3168      1.00000
      5       1.3600      1.00000
      6       2.1561      1.00007
      7       3.1407     -0.01232
      8       4.8870     -0.00000
      9       5.6263     -0.00000
     10       7.0862     -0.00000
     11       7.4650     -0.00000
     12       8.0189     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4380      1.00000
      2      -6.0758      1.00000
      3      -4.1070      1.00000
      4      -1.3168      1.00000
      5       1.3600      1.00000
      6       2.1561      1.00007
      7       3.1407     -0.01232
      8       4.8870     -0.00000
      9       5.6263     -0.00000
     10       7.0862     -0.00000
     11       7.4650     -0.00000
     12       8.0189     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4380      1.00000
      2      -6.0758      1.00000
      3      -4.1070      1.00000
      4      -1.3168      1.00000
      5       1.3600      1.00000
      6       2.1561      1.00007
      7       3.1407     -0.01232
      8       4.8870     -0.00000
      9       5.6263     -0.00000
     10       7.0862     -0.00000
     11       7.4650     -0.00000
     12       8.0189     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4380      1.00000
      2      -6.0758      1.00000
      3      -4.1070      1.00000
      4      -1.3168      1.00000
      5       1.3600      1.00000
      6       2.1561      1.00007
      7       3.1407     -0.01232
      8       4.8870     -0.00000
      9       5.6263     -0.00000
     10       7.0862     -0.00000
     11       7.4650     -0.00000
     12       8.0189     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4380      1.00000
      2      -6.0758      1.00000
      3      -4.1070      1.00000
      4      -1.3168      1.00000
      5       1.3600      1.00000
      6       2.1561      1.00007
      7       3.1407     -0.01232
      8       4.8870     -0.00000
      9       5.6263     -0.00000
     10       7.0862     -0.00000
     11       7.4650     -0.00000
     12       8.0189     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4380      1.00000
      2      -6.0758      1.00000
      3      -4.1070      1.00000
      4      -1.3168      1.00000
      5       1.3600      1.00000
      6       2.1561      1.00007
      7       3.1407     -0.01232
      8       4.8870     -0.00000
      9       5.6263     -0.00000
     10       7.0862     -0.00000
     11       7.4650     -0.00000
     12       8.0189     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0172      1.00000
      2      -3.6544      1.00000
      3      -2.0089      1.00000
      4      -1.7652      1.00000
      5      -0.6174      1.00000
      6       1.0882      1.00000
      7       1.7285      1.00000
      8       4.1179     -0.00000
      9       4.3546     -0.00000
     10       6.5745     -0.00000
     11       7.0505     -0.00000
     12       7.8212     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0172      1.00000
      2      -3.6544      1.00000
      3      -2.0089      1.00000
      4      -1.7652      1.00000
      5      -0.6174      1.00000
      6       1.0882      1.00000
      7       1.7285      1.00000
      8       4.1179     -0.00000
      9       4.3546     -0.00000
     10       6.5745     -0.00000
     11       7.0505     -0.00000
     12       7.8212     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0172      1.00000
      2      -3.6544      1.00000
      3      -2.0089      1.00000
      4      -1.7652      1.00000
      5      -0.6174      1.00000
      6       1.0882      1.00000
      7       1.7285      1.00000
      8       4.1179     -0.00000
      9       4.3546     -0.00000
     10       6.5745     -0.00000
     11       7.0505     -0.00000
     12       7.8212     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0172      1.00000
      2      -3.6544      1.00000
      3      -2.0089      1.00000
      4      -1.7652      1.00000
      5      -0.6174      1.00000
      6       1.0882      1.00000
      7       1.7285      1.00000
      8       4.1179     -0.00000
      9       4.3546     -0.00000
     10       6.5745     -0.00000
     11       7.0505     -0.00000
     12       7.8212     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0172      1.00000
      2      -3.6544      1.00000
      3      -2.0089      1.00000
      4      -1.7652      1.00000
      5      -0.6174      1.00000
      6       1.0882      1.00000
      7       1.7285      1.00000
      8       4.1179     -0.00000
      9       4.3546     -0.00000
     10       6.5745     -0.00000
     11       7.0505     -0.00000
     12       7.8212     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0172      1.00000
      2      -3.6544      1.00000
      3      -2.0089      1.00000
      4      -1.7652      1.00000
      5      -0.6174      1.00000
      6       1.0882      1.00000
      7       1.7285      1.00000
      8       4.1179     -0.00000
      9       4.3546     -0.00000
     10       6.5745     -0.00000
     11       7.0505     -0.00000
     12       7.8212     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7399      1.00000
      2      -6.3792      1.00000
      3      -4.4096      1.00000
      4      -1.5999      1.00000
      5       1.5694      1.00000
      6       3.9965     -0.00000
      7       4.2513     -0.00000
      8       5.2931     -0.00000
      9       5.5142     -0.00000
     10       6.0022     -0.00000
     11       7.0923     -0.00000
     12       7.3942     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7399      1.00000
      2      -6.3792      1.00000
      3      -4.4096      1.00000
      4      -1.5999      1.00000
      5       1.5694      1.00000
      6       3.9965     -0.00000
      7       4.2513     -0.00000
      8       5.2931     -0.00000
      9       5.5142     -0.00000
     10       6.0022     -0.00000
     11       7.0923     -0.00000
     12       7.3942     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7399      1.00000
      2      -6.3792      1.00000
      3      -4.4096      1.00000
      4      -1.5999      1.00000
      5       1.5694      1.00000
      6       3.9965     -0.00000
      7       4.2513     -0.00000
      8       5.2931     -0.00000
      9       5.5142     -0.00000
     10       6.0022     -0.00000
     11       7.0923     -0.00000
     12       7.3942     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6225      1.00000
      2      -4.2588      1.00000
      3      -2.3047      1.00000
      4       0.1059      1.00000
      5       0.6591      1.00000
      6       1.9037      1.00000
      7       3.1579     -0.00947
      8       3.6607     -0.00000
      9       4.0120     -0.00000
     10       4.8334     -0.00000
     11       6.3552     -0.00000
     12       6.9014     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6225      1.00000
      2      -4.2588      1.00000
      3      -2.3047      1.00000
      4       0.1059      1.00000
      5       0.6591      1.00000
      6       1.9037      1.00000
      7       3.1579     -0.00947
      8       3.6607     -0.00000
      9       4.0120     -0.00000
     10       4.8334     -0.00000
     11       6.3552     -0.00000
     12       6.9014     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6225      1.00000
      2      -4.2588      1.00000
      3      -2.3047      1.00000
      4       0.1059      1.00000
      5       0.6591      1.00000
      6       1.9037      1.00000
      7       3.1579     -0.00947
      8       3.6607     -0.00000
      9       4.0120     -0.00000
     10       4.8334     -0.00000
     11       6.3552     -0.00000
     12       6.9014     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6225      1.00000
      2      -4.2588      1.00000
      3      -2.3047      1.00000
      4       0.1059      1.00000
      5       0.6591      1.00000
      6       1.9037      1.00000
      7       3.1579     -0.00947
      8       3.6607     -0.00000
      9       4.0120     -0.00000
     10       4.8334     -0.00000
     11       6.3552     -0.00000
     12       6.9014     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6225      1.00000
      2      -4.2588      1.00000
      3      -2.3047      1.00000
      4       0.1059      1.00000
      5       0.6591      1.00000
      6       1.9037      1.00000
      7       3.1579     -0.00947
      8       3.6607     -0.00000
      9       4.0120     -0.00000
     10       4.8334     -0.00000
     11       6.3552     -0.00000
     12       6.9014     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6225      1.00000
      2      -4.2588      1.00000
      3      -2.3047      1.00000
      4       0.1059      1.00000
      5       0.6591      1.00000
      6       1.9037      1.00000
      7       3.1579     -0.00947
      8       3.6607     -0.00000
      9       4.0120     -0.00000
     10       4.8334     -0.00000
     11       6.3552     -0.00000
     12       6.9014     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9171      1.00000
      2      -2.8812      1.00000
      3      -1.5952      1.00000
      4      -1.5584      1.00000
      5       0.0444      1.00000
      6       0.9136      1.00000
      7       2.6944      0.78993
      8       2.9812     -0.03024
      9       3.8477     -0.00000
     10       4.7750     -0.00000
     11       6.1569     -0.00000
     12       6.4629     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9171      1.00000
      2      -2.8812      1.00000
      3      -1.5952      1.00000
      4      -1.5584      1.00000
      5       0.0444      1.00000
      6       0.9136      1.00000
      7       2.6944      0.78993
      8       2.9812     -0.03024
      9       3.8477     -0.00000
     10       4.7750     -0.00000
     11       6.1569     -0.00000
     12       6.4629     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9171      1.00000
      2      -2.8812      1.00000
      3      -1.5952      1.00000
      4      -1.5584      1.00000
      5       0.0444      1.00000
      6       0.9136      1.00000
      7       2.6944      0.78993
      8       2.9812     -0.03024
      9       3.8477     -0.00000
     10       4.7750     -0.00000
     11       6.1569     -0.00000
     12       6.4629     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1991      1.00000
      2      -1.8563      1.00000
      3      -0.2370      1.00000
      4      -0.2038      1.00000
      5      -0.0710      1.00000
      6       0.9801      1.00000
      7       1.2752      1.00000
      8       2.4475      1.02263
      9       3.6737     -0.00000
     10       3.8123     -0.00000
     11       5.9625     -0.00000
     12       6.1759     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1991      1.00000
      2      -1.8563      1.00000
      3      -0.2370      1.00000
      4      -0.2038      1.00000
      5      -0.0710      1.00000
      6       0.9801      1.00000
      7       1.2752      1.00000
      8       2.4475      1.02263
      9       3.6737     -0.00000
     10       3.8123     -0.00000
     11       5.9625     -0.00000
     12       6.1764     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1991      1.00000
      2      -1.8563      1.00000
      3      -0.2370      1.00000
      4      -0.2038      1.00000
      5      -0.0710      1.00000
      6       0.9801      1.00000
      7       1.2752      1.00000
      8       2.4475      1.02263
      9       3.6737     -0.00000
     10       3.8123     -0.00000
     11       5.9624     -0.00000
     12       6.1767     -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
  8.086  13.803  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.803  23.558  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.558   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879   0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.404 -62.171   0.000  -0.139   0.000  -0.000  -0.012  -0.000
-62.171  33.205  -0.000   0.065  -0.000   0.000   0.008   0.000
  0.000  -0.000   2.100   0.000   0.000  -0.326  -0.000  -0.000
 -0.139   0.065   0.000   1.661   0.000  -0.000  -0.255   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
 -0.012   0.008  -0.000  -0.255  -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      0.0014: real time      0.0015
    FORHF :  cpu time    113.6944: real time    114.6054
    FORNL :  cpu time      0.3442: real time      0.3491
    FORCOR:  cpu time      1.8705: real time      1.8816
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.421E-05 -.434E-06 0.155E+03   0.410E-13 0.245E-13 -.155E+03   0.468E-05 0.504E-06 -.111E+01
   -.589E-06 0.240E-05 0.512E+02   -.134E-12 -.769E-13 -.515E+02   0.614E-06 -.324E-05 0.472E+00
   0.178E-05 0.882E-05 -.528E+02   0.136E-12 0.807E-13 0.531E+02   -.147E-05 -.981E-05 -.195E+00
   0.355E-05 0.165E-05 -.154E+03   -.424E-13 -.234E-13 0.153E+03   -.359E-05 -.249E-05 0.828E+00
 -----------------------------------------------------------------------------------------------
   0.195E-05 0.141E-04 -.135E-02   0.721E-15 0.484E-14 0.000E+00   0.227E-06 -.150E-04 -.437E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000001     -0.159705
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.129209
      2.85746      1.64976      4.64893         0.000000     -0.000000      0.020285
      0.00000      0.00000      7.04334        -0.000000     -0.000000      0.010212
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000001     -0.005691


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97629792 eV

  energy  without entropy=      -10.97782916  energy(sigma->0) =      -10.97680833
 
 d Force = 0.1461116E-03[ 0.134E-03, 0.158E-03]  d Energy = 0.1264205E-03 0.197E-04
 d Force = 0.1139054E+01[ 0.114E+01, 0.114E+01]  d Ewald  = 0.1139054E+01-0.291E-07


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


    POTLOK:  cpu time      1.8772: real time      1.8888


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.249E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.0885
 eigenvalue spectrum of G is  6.0885


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


    WAVPRE:  cpu time      0.0054: real time      0.0540
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0341
    POTLOK:  cpu time      1.8786: real time      1.8905
    EDDIAG:  cpu time    154.6417: real time    156.0388
    CHARGE:  cpu time      0.1545: real time      0.1560
 writing wavefunctions
     LOOP+:  cpu time   1680.5011: real time   1696.1575


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


    POTLOK:  cpu time      0.6473: real time      0.6534
    SETDIJ:  cpu time      1.2209: real time      1.2265
    TRIAL :  cpu time    154.0721: real time    155.4512
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1552: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    156.1021: real time    157.4958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2077982E-03  (-0.1424214E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0019363 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.19467004
  -Hartree energ DENC   =      -503.49286715
  -exchange      EXHF   =        26.44313968
  -V(xc)+E(xc)   XCENC  =       -66.90742887
  PAW double counting   =     81804.65380268   -81723.88717856
  entropy T*S    EENTRO =         0.00176600
  eigenvalues    EBANDS =       -34.89140687
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97608304 eV

  energy without entropy =      -10.97784904  energy(sigma->0) =      -10.97667170
  exchange ACFDT corr.  =        -0.00097824  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2278: real time      1.2333
    TRIAL :  cpu time    154.2114: real time    155.5979
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1549: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.2399: real time    157.6391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7741102E-04  (-0.6139242E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0019333 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.19467004
  -Hartree energ DENC   =      -503.51596335
  -exchange      EXHF   =        26.44353181
  -V(xc)+E(xc)   XCENC  =       -66.90730225
  PAW double counting   =     81808.12957842   -81727.36293336
  entropy T*S    EENTRO =         0.00176549
  eigenvalues    EBANDS =       -34.86894091
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97616045 eV

  energy without entropy =      -10.97792594  energy(sigma->0) =      -10.97674895
  exchange ACFDT corr.  =        -0.00096697  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2298: real time      1.2353
    TRIAL :  cpu time    154.6058: real time    156.0136
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1541: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.6349: real time    158.0562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4811875E-04  (-0.4923941E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0019304 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.19467004
  -Hartree energ DENC   =      -503.53407267
  -exchange      EXHF   =        26.44386960
  -V(xc)+E(xc)   XCENC  =       -66.90718848
  PAW double counting   =     81813.06404129   -81732.29743238
  entropy T*S    EENTRO =         0.00175619
  eigenvalues    EBANDS =       -34.85129462
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97620857 eV

  energy without entropy =      -10.97796475  energy(sigma->0) =      -10.97679396
  exchange ACFDT corr.  =        -0.00096740  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6480
    SETDIJ:  cpu time      1.2313: real time      1.2371
    TRIAL :  cpu time    154.2954: real time    155.6890
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1551: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.3269: real time    157.7333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2740344E-04  (-0.1566511E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0019278 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.19467004
  -Hartree energ DENC   =      -503.54097832
  -exchange      EXHF   =        26.44404587
  -V(xc)+E(xc)   XCENC  =       -66.90712937
  PAW double counting   =     81817.44810861   -81736.68149172
  entropy T*S    EENTRO =         0.00175125
  eigenvalues    EBANDS =       -34.84465043
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97623597 eV

  energy without entropy =      -10.97798722  energy(sigma->0) =      -10.97681972
  exchange ACFDT corr.  =        -0.00097023  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6482
    SETDIJ:  cpu time      1.2315: real time      1.2370
    TRIAL :  cpu time    154.2132: real time    155.6055
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.2443: real time    157.6495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1230901E-04  (-0.1379014E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0019256 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.19467004
  -Hartree energ DENC   =      -503.54210187
  -exchange      EXHF   =        26.44411826
  -V(xc)+E(xc)   XCENC  =       -66.90710976
  PAW double counting   =     81820.44367719   -81739.67703590
  entropy T*S    EENTRO =         0.00174920
  eigenvalues    EBANDS =       -34.84365066
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97624828 eV

  energy without entropy =      -10.97799748  energy(sigma->0) =      -10.97683134
  exchange ACFDT corr.  =        -0.00097140  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6486
    SETDIJ:  cpu time      1.2325: real time      1.2380
    TRIAL :  cpu time    154.1564: real time    155.5480
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.4951: real time    155.8963
    CHARGE:  cpu time      0.1544: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    310.6840: real time    313.4896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7909432E-05  (-0.4815738E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0019238 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.19467004
  -Hartree energ DENC   =      -503.54043536
  -exchange      EXHF   =        26.44406064
  -V(xc)+E(xc)   XCENC  =       -66.90711652
  PAW double counting   =     81822.45114727   -81741.68448604
  entropy T*S    EENTRO =         0.00174475
  eigenvalues    EBANDS =       -34.84533313
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97625619 eV

  energy without entropy =      -10.97800094  energy(sigma->0) =      -10.97683777
  exchange ACFDT corr.  =        -0.00097157  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8208


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4607       2 -70.3811       3 -70.3977       4 -70.5006
 
 
 
 E-fermi :   2.7691     XC(G=0):  -4.7875     alpha+bet : -8.1680

 Fermi energy:         2.7690634433

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3511      1.00000
      2     -10.0041      1.00000
      3      -8.0513      1.00000
      4      -5.2622      1.00000
      5      -1.9450      1.00000
      6       1.9861      1.00000
      7       4.5021     -0.00000
      8       6.5231     -0.00000
      9       6.6890     -0.00000
     10      10.8247      0.00000
     11      10.8536      0.00000
     12      15.5551      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0509      1.00000
      2      -9.7028      1.00000
      3      -7.7480      1.00000
      4      -4.9530      1.00000
      5      -1.6413      1.00000
      6       2.2869      1.00167
      7       4.7587     -0.00000
      8       6.7725     -0.00000
      9       6.9329     -0.00000
     10      10.9630      0.00000
     11      11.0697      0.00000
     12      11.9810      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0509      1.00000
      2      -9.7028      1.00000
      3      -7.7480      1.00000
      4      -4.9530      1.00000
      5      -1.6413      1.00000
      6       2.2869      1.00167
      7       4.7587     -0.00000
      8       6.7725     -0.00000
      9       6.9329     -0.00000
     10      10.9630      0.00000
     11      11.0697      0.00000
     12      11.9810      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0509      1.00000
      2      -9.7028      1.00000
      3      -7.7480      1.00000
      4      -4.9530      1.00000
      5      -1.6413      1.00000
      6       2.2869      1.00167
      7       4.7587     -0.00000
      8       6.7725     -0.00000
      9       6.9329     -0.00000
     10      10.9630      0.00000
     11      11.0697      0.00000
     12      11.9810      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1498      1.00000
      2      -8.7984      1.00000
      3      -6.8380      1.00000
      4      -4.0289      1.00000
      5      -0.7365      1.00000
      6       3.1359     -0.01332
      7       5.4937     -0.00000
      8       7.2200     -0.00000
      9       7.5798     -0.00000
     10       8.1010     -0.00000
     11       8.7773      0.00000
     12      10.4213      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1498      1.00000
      2      -8.7984      1.00000
      3      -6.8380      1.00000
      4      -4.0289      1.00000
      5      -0.7365      1.00000
      6       3.1359     -0.01332
      7       5.4937     -0.00000
      8       7.2199     -0.00000
      9       7.5798     -0.00000
     10       8.1010     -0.00000
     11       8.7773      0.00000
     12      10.4213      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1498      1.00000
      2      -8.7984      1.00000
      3      -6.8380      1.00000
      4      -4.0289      1.00000
      5      -0.7365      1.00000
      6       3.1359     -0.01332
      7       5.4937     -0.00000
      8       7.2199     -0.00000
      9       7.5798     -0.00000
     10       8.1010     -0.00000
     11       8.7773      0.00000
     12      10.4213      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6456      1.00000
      2      -7.2880      1.00000
      3      -5.3201      1.00000
      4      -2.5035      1.00000
      5       0.7222      1.00000
      6       3.2696     -0.00118
      7       4.5186     -0.00000
      8       5.0170     -0.00000
      9       6.4568     -0.00000
     10       6.9404     -0.00000
     11       8.7085      0.00000
     12       8.9740      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6456      1.00000
      2      -7.2880      1.00000
      3      -5.3201      1.00000
      4      -2.5035      1.00000
      5       0.7222      1.00000
      6       3.2696     -0.00118
      7       4.5186     -0.00000
      8       5.0170     -0.00000
      9       6.4568     -0.00000
     10       6.9404     -0.00000
     11       8.7082      0.00000
     12       9.0070      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6456      1.00000
      2      -7.2880      1.00000
      3      -5.3201      1.00000
      4      -2.5035      1.00000
      5       0.7222      1.00000
      6       3.2696     -0.00118
      7       4.5186     -0.00000
      8       5.0170     -0.00000
      9       6.4568     -0.00000
     10       6.9404     -0.00000
     11       8.7079      0.00000
     12       8.9987      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5324      1.00000
      2      -5.1671      1.00000
      3      -3.2052      1.00000
      4      -0.7615      1.00000
      5      -0.2213      1.00000
      6       1.0708      1.00000
      7       2.8582      0.16315
      8       3.0721     -0.02720
      9       5.5380     -0.00000
     10       6.5132     -0.00000
     11       8.2756      0.00000
     12       8.9882      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5324      1.00000
      2      -5.1671      1.00000
      3      -3.2052      1.00000
      4      -0.7615      1.00000
      5      -0.2213      1.00000
      6       1.0708      1.00000
      7       2.8582      0.16315
      8       3.0721     -0.02719
      9       5.5380     -0.00000
     10       6.5132     -0.00000
     11       8.2756      0.00000
     12       9.6202      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5324      1.00000
      2      -5.1671      1.00000
      3      -3.2052      1.00000
      4      -0.7615      1.00000
      5      -0.2213      1.00000
      6       1.0708      1.00000
      7       2.8582      0.16315
      8       3.0721     -0.02720
      9       5.5380     -0.00000
     10       6.5132     -0.00000
     11       8.2756      0.00000
     12       8.6836      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8222      1.00000
      2      -3.7949      1.00000
      3      -2.4945      1.00000
      4      -2.4468      1.00000
      5      -0.8150      1.00000
      6       0.0349      1.00000
      7       2.3697      1.00797
      8       2.6325      0.95630
      9       5.2620     -0.00000
     10       5.6598     -0.00000
     11       8.4367      0.00000
     12       9.4454      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8222      1.00000
      2      -3.7949      1.00000
      3      -2.4945      1.00000
      4      -2.4468      1.00000
      5      -0.8150      1.00000
      6       0.0349      1.00000
      7       2.3697      1.00797
      8       2.6325      0.95630
      9       5.2620     -0.00000
     10       5.6598     -0.00000
     11       8.4367      0.00000
     12       9.1080      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8222      1.00000
      2      -3.7949      1.00000
      3      -2.4945      1.00000
      4      -2.4468      1.00000
      5      -0.8150      1.00000
      6       0.0349      1.00000
      7       2.3697      1.00797
      8       2.6325      0.95630
      9       5.2620     -0.00000
     10       5.6598     -0.00000
     11       8.4367      0.00000
     12       9.0096      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4502      1.00000
      2      -9.1000      1.00000
      3      -7.1414      1.00000
      4      -4.3363      1.00000
      5      -1.0370      1.00000
      6       2.8633      0.14885
      7       5.2606     -0.00000
      8       7.2508     -0.00000
      9       7.3908     -0.00000
     10       9.9234      0.00000
     11       9.9553      0.00000
     12      10.8860      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4502      1.00000
      2      -9.1000      1.00000
      3      -7.1414      1.00000
      4      -4.3363      1.00000
      5      -1.0370      1.00000
      6       2.8633      0.14885
      7       5.2606     -0.00000
      8       7.2508     -0.00000
      9       7.3908     -0.00000
     10       9.9234      0.00000
     11       9.9553      0.00000
     12      10.8806      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4502      1.00000
      2      -9.1000      1.00000
      3      -7.1414      1.00000
      4      -4.3363      1.00000
      5      -1.0370      1.00000
      6       2.8633      0.14885
      7       5.2606     -0.00000
      8       7.2508     -0.00000
      9       7.3908     -0.00000
     10       9.9234      0.00000
     11       9.9553      0.00000
     12      10.8835      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2477      1.00000
      2      -7.8928      1.00000
      3      -5.9273      1.00000
      4      -3.1096      1.00000
      5       0.1557      1.00000
      6       3.8762     -0.00000
      7       5.6094     -0.00000
      8       6.4158     -0.00000
      9       6.9408     -0.00000
     10       8.0015     -0.00000
     11       8.3991      0.00000
     12       8.5505      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2477      1.00000
      2      -7.8928      1.00000
      3      -5.9273      1.00000
      4      -3.1096      1.00000
      5       0.1557      1.00000
      6       3.8762     -0.00000
      7       5.6094     -0.00000
      8       6.4158     -0.00000
      9       6.9408     -0.00000
     10       8.0015     -0.00000
     11       8.3990      0.00000
     12       8.5505      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2477      1.00000
      2      -7.8928      1.00000
      3      -5.9273      1.00000
      4      -3.1096      1.00000
      5       0.1557      1.00000
      6       3.8762     -0.00000
      7       5.6094     -0.00000
      8       6.4158     -0.00000
      9       6.9408     -0.00000
     10       8.0015     -0.00000
     11       8.3991      0.00000
     12       8.5505      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2477      1.00000
      2      -7.8928      1.00000
      3      -5.9273      1.00000
      4      -3.1096      1.00000
      5       0.1557      1.00000
      6       3.8762     -0.00000
      7       5.6094     -0.00000
      8       6.4158     -0.00000
      9       6.9408     -0.00000
     10       8.0015     -0.00000
     11       8.3991      0.00000
     12       8.5505      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2477      1.00000
      2      -7.8928      1.00000
      3      -5.9273      1.00000
      4      -3.1096      1.00000
      5       0.1557      1.00000
      6       3.8762     -0.00000
      7       5.6094     -0.00000
      8       6.4158     -0.00000
      9       6.9408     -0.00000
     10       8.0015     -0.00000
     11       8.3991      0.00000
     12       8.5505      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2477      1.00000
      2      -7.8928      1.00000
      3      -5.9273      1.00000
      4      -3.1096      1.00000
      5       0.1557      1.00000
      6       3.8762     -0.00000
      7       5.6094     -0.00000
      8       6.4158     -0.00000
      9       6.9408     -0.00000
     10       8.0015     -0.00000
     11       8.3990      0.00000
     12       8.5505      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4391      1.00000
      2      -6.0771      1.00000
      3      -4.1071      1.00000
      4      -1.3143      1.00000
      5       1.3595      1.00000
      6       2.1564      1.00006
      7       3.1398     -0.01269
      8       4.8869     -0.00000
      9       5.6293     -0.00000
     10       7.0867     -0.00000
     11       7.4665     -0.00000
     12       8.0192     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4391      1.00000
      2      -6.0771      1.00000
      3      -4.1071      1.00000
      4      -1.3143      1.00000
      5       1.3595      1.00000
      6       2.1564      1.00006
      7       3.1398     -0.01269
      8       4.8869     -0.00000
      9       5.6293     -0.00000
     10       7.0867     -0.00000
     11       7.4665     -0.00000
     12       8.0192     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4391      1.00000
      2      -6.0771      1.00000
      3      -4.1071      1.00000
      4      -1.3143      1.00000
      5       1.3595      1.00000
      6       2.1564      1.00006
      7       3.1398     -0.01269
      8       4.8869     -0.00000
      9       5.6293     -0.00000
     10       7.0867     -0.00000
     11       7.4665     -0.00000
     12       8.0192     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4391      1.00000
      2      -6.0771      1.00000
      3      -4.1071      1.00000
      4      -1.3143      1.00000
      5       1.3595      1.00000
      6       2.1564      1.00006
      7       3.1398     -0.01269
      8       4.8869     -0.00000
      9       5.6293     -0.00000
     10       7.0867     -0.00000
     11       7.4665     -0.00000
     12       8.0192     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4391      1.00000
      2      -6.0771      1.00000
      3      -4.1071      1.00000
      4      -1.3143      1.00000
      5       1.3595      1.00000
      6       2.1564      1.00006
      7       3.1398     -0.01269
      8       4.8869     -0.00000
      9       5.6293     -0.00000
     10       7.0867     -0.00000
     11       7.4665     -0.00000
     12       8.0192     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4391      1.00000
      2      -6.0771      1.00000
      3      -4.1071      1.00000
      4      -1.3143      1.00000
      5       1.3595      1.00000
      6       2.1564      1.00006
      7       3.1398     -0.01269
      8       4.8869     -0.00000
      9       5.6293     -0.00000
     10       7.0867     -0.00000
     11       7.4665     -0.00000
     12       8.0192     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0183      1.00000
      2      -3.6557      1.00000
      3      -2.0100      1.00000
      4      -1.7656      1.00000
      5      -0.6183      1.00000
      6       1.0894      1.00000
      7       1.7296      1.00000
      8       4.1199     -0.00000
      9       4.3560     -0.00000
     10       6.5738     -0.00000
     11       7.0517     -0.00000
     12       7.8222     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0183      1.00000
      2      -3.6557      1.00000
      3      -2.0100      1.00000
      4      -1.7656      1.00000
      5      -0.6183      1.00000
      6       1.0894      1.00000
      7       1.7296      1.00000
      8       4.1199     -0.00000
      9       4.3560     -0.00000
     10       6.5738     -0.00000
     11       7.0517     -0.00000
     12       7.8222     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0183      1.00000
      2      -3.6557      1.00000
      3      -2.0100      1.00000
      4      -1.7656      1.00000
      5      -0.6183      1.00000
      6       1.0894      1.00000
      7       1.7296      1.00000
      8       4.1199     -0.00000
      9       4.3560     -0.00000
     10       6.5738     -0.00000
     11       7.0517     -0.00000
     12       7.8222     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0183      1.00000
      2      -3.6557      1.00000
      3      -2.0100      1.00000
      4      -1.7656      1.00000
      5      -0.6183      1.00000
      6       1.0894      1.00000
      7       1.7296      1.00000
      8       4.1199     -0.00000
      9       4.3560     -0.00000
     10       6.5738     -0.00000
     11       7.0517     -0.00000
     12       7.8222     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0183      1.00000
      2      -3.6557      1.00000
      3      -2.0100      1.00000
      4      -1.7656      1.00000
      5      -0.6183      1.00000
      6       1.0894      1.00000
      7       1.7296      1.00000
      8       4.1199     -0.00000
      9       4.3560     -0.00000
     10       6.5738     -0.00000
     11       7.0517     -0.00000
     12       7.8222     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0183      1.00000
      2      -3.6557      1.00000
      3      -2.0100      1.00000
      4      -1.7656      1.00000
      5      -0.6183      1.00000
      6       1.0894      1.00000
      7       1.7296      1.00000
      8       4.1199     -0.00000
      9       4.3560     -0.00000
     10       6.5738     -0.00000
     11       7.0517     -0.00000
     12       7.8222     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7409      1.00000
      2      -6.3805      1.00000
      3      -4.4096      1.00000
      4      -1.5973      1.00000
      5       1.5704      1.00000
      6       3.9959     -0.00000
      7       4.2504     -0.00000
      8       5.2928     -0.00000
      9       5.5133     -0.00000
     10       6.0038     -0.00000
     11       7.0926     -0.00000
     12       7.3952     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7409      1.00000
      2      -6.3805      1.00000
      3      -4.4096      1.00000
      4      -1.5973      1.00000
      5       1.5704      1.00000
      6       3.9959     -0.00000
      7       4.2504     -0.00000
      8       5.2928     -0.00000
      9       5.5133     -0.00000
     10       6.0038     -0.00000
     11       7.0926     -0.00000
     12       7.3952     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7409      1.00000
      2      -6.3805      1.00000
      3      -4.4096      1.00000
      4      -1.5973      1.00000
      5       1.5704      1.00000
      6       3.9959     -0.00000
      7       4.2504     -0.00000
      8       5.2928     -0.00000
      9       5.5133     -0.00000
     10       6.0038     -0.00000
     11       7.0926     -0.00000
     12       7.3952     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6236      1.00000
      2      -4.2601      1.00000
      3      -2.3048      1.00000
      4       0.1063      1.00000
      5       0.6594      1.00000
      6       1.9028      1.00000
      7       3.1571     -0.00985
      8       3.6601     -0.00000
      9       4.0128     -0.00000
     10       4.8327     -0.00000
     11       6.3563     -0.00000
     12       6.9027     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6236      1.00000
      2      -4.2601      1.00000
      3      -2.3048      1.00000
      4       0.1063      1.00000
      5       0.6594      1.00000
      6       1.9028      1.00000
      7       3.1571     -0.00985
      8       3.6601     -0.00000
      9       4.0128     -0.00000
     10       4.8327     -0.00000
     11       6.3563     -0.00000
     12       6.9027     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6236      1.00000
      2      -4.2601      1.00000
      3      -2.3048      1.00000
      4       0.1063      1.00000
      5       0.6594      1.00000
      6       1.9028      1.00000
      7       3.1571     -0.00985
      8       3.6601     -0.00000
      9       4.0128     -0.00000
     10       4.8327     -0.00000
     11       6.3563     -0.00000
     12       6.9027     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6236      1.00000
      2      -4.2601      1.00000
      3      -2.3048      1.00000
      4       0.1063      1.00000
      5       0.6594      1.00000
      6       1.9028      1.00000
      7       3.1571     -0.00985
      8       3.6601     -0.00000
      9       4.0128     -0.00000
     10       4.8327     -0.00000
     11       6.3563     -0.00000
     12       6.9027     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6236      1.00000
      2      -4.2601      1.00000
      3      -2.3048      1.00000
      4       0.1063      1.00000
      5       0.6594      1.00000
      6       1.9028      1.00000
      7       3.1571     -0.00985
      8       3.6601     -0.00000
      9       4.0128     -0.00000
     10       4.8327     -0.00000
     11       6.3563     -0.00000
     12       6.9027     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6236      1.00000
      2      -4.2601      1.00000
      3      -2.3048      1.00000
      4       0.1063      1.00000
      5       0.6594      1.00000
      6       1.9028      1.00000
      7       3.1571     -0.00985
      8       3.6601     -0.00000
      9       4.0128     -0.00000
     10       4.8327     -0.00000
     11       6.3563     -0.00000
     12       6.9027     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9183      1.00000
      2      -2.8825      1.00000
      3      -1.5956      1.00000
      4      -1.5608      1.00000
      5       0.0441      1.00000
      6       0.9137      1.00000
      7       2.6940      0.79874
      8       2.9823     -0.03044
      9       3.8497     -0.00000
     10       4.7746     -0.00000
     11       6.1573     -0.00000
     12       6.4633     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9183      1.00000
      2      -2.8825      1.00000
      3      -1.5956      1.00000
      4      -1.5608      1.00000
      5       0.0441      1.00000
      6       0.9137      1.00000
      7       2.6940      0.79875
      8       2.9823     -0.03044
      9       3.8497     -0.00000
     10       4.7747     -0.00000
     11       6.1573     -0.00000
     12       6.4633     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9183      1.00000
      2      -2.8825      1.00000
      3      -1.5956      1.00000
      4      -1.5608      1.00000
      5       0.0441      1.00000
      6       0.9137      1.00000
      7       2.6940      0.79874
      8       2.9823     -0.03044
      9       3.8497     -0.00000
     10       4.7747     -0.00000
     11       6.1573     -0.00000
     12       6.4633     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2003      1.00000
      2      -1.8577      1.00000
      3      -0.2383      1.00000
      4      -0.2050      1.00000
      5      -0.0719      1.00000
      6       0.9790      1.00000
      7       1.2742      1.00000
      8       2.4477      1.02255
      9       3.6756     -0.00000
     10       3.8126     -0.00000
     11       5.9653     -0.00000
     12       6.1778     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2003      1.00000
      2      -1.8577      1.00000
      3      -0.2383      1.00000
      4      -0.2050      1.00000
      5      -0.0719      1.00000
      6       0.9790      1.00000
      7       1.2742      1.00000
      8       2.4477      1.02255
      9       3.6756     -0.00000
     10       3.8126     -0.00000
     11       5.9645     -0.00000
     12       6.1708     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2003      1.00000
      2      -1.8577      1.00000
      3      -0.2383      1.00000
      4      -0.2050      1.00000
      5      -0.0719      1.00000
      6       0.9790      1.00000
      7       1.2742      1.00000
      8       2.4477      1.02255
      9       3.6756     -0.00000
     10       3.8126     -0.00000
     11       5.9639     -0.00000
     12       6.1778     -0.00000
 Fermi energy:         2.7690634433

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3511      1.00000
      2     -10.0041      1.00000
      3      -8.0513      1.00000
      4      -5.2622      1.00000
      5      -1.9450      1.00000
      6       1.9861      1.00000
      7       4.5021     -0.00000
      8       6.5231     -0.00000
      9       6.6890     -0.00000
     10      10.8247      0.00000
     11      10.8536      0.00000
     12      15.5843      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0509      1.00000
      2      -9.7028      1.00000
      3      -7.7480      1.00000
      4      -4.9530      1.00000
      5      -1.6413      1.00000
      6       2.2870      1.00167
      7       4.7587     -0.00000
      8       6.7725     -0.00000
      9       6.9329     -0.00000
     10      10.9630      0.00000
     11      11.0697      0.00000
     12      11.9810      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0509      1.00000
      2      -9.7028      1.00000
      3      -7.7480      1.00000
      4      -4.9530      1.00000
      5      -1.6413      1.00000
      6       2.2870      1.00167
      7       4.7587     -0.00000
      8       6.7725     -0.00000
      9       6.9329     -0.00000
     10      10.9630      0.00000
     11      11.0697      0.00000
     12      11.9810      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0509      1.00000
      2      -9.7028      1.00000
      3      -7.7480      1.00000
      4      -4.9530      1.00000
      5      -1.6413      1.00000
      6       2.2870      1.00167
      7       4.7587     -0.00000
      8       6.7725     -0.00000
      9       6.9329     -0.00000
     10      10.9630      0.00000
     11      11.0697      0.00000
     12      11.9810      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1498      1.00000
      2      -8.7984      1.00000
      3      -6.8380      1.00000
      4      -4.0289      1.00000
      5      -0.7365      1.00000
      6       3.1359     -0.01332
      7       5.4937     -0.00000
      8       7.2199     -0.00000
      9       7.5798     -0.00000
     10       8.1010     -0.00000
     11       8.7773      0.00000
     12      10.4213      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1498      1.00000
      2      -8.7984      1.00000
      3      -6.8380      1.00000
      4      -4.0289      1.00000
      5      -0.7365      1.00000
      6       3.1359     -0.01332
      7       5.4937     -0.00000
      8       7.2199     -0.00000
      9       7.5798     -0.00000
     10       8.1010     -0.00000
     11       8.7773      0.00000
     12      10.4213      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1498      1.00000
      2      -8.7984      1.00000
      3      -6.8380      1.00000
      4      -4.0289      1.00000
      5      -0.7365      1.00000
      6       3.1359     -0.01332
      7       5.4937     -0.00000
      8       7.2199     -0.00000
      9       7.5798     -0.00000
     10       8.1010     -0.00000
     11       8.7773      0.00000
     12      10.4213      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6456      1.00000
      2      -7.2880      1.00000
      3      -5.3201      1.00000
      4      -2.5036      1.00000
      5       0.7222      1.00000
      6       3.2696     -0.00118
      7       4.5186     -0.00000
      8       5.0170     -0.00000
      9       6.4568     -0.00000
     10       6.9404     -0.00000
     11       8.7096      0.00000
     12       9.0631      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6456      1.00000
      2      -7.2880      1.00000
      3      -5.3201      1.00000
      4      -2.5036      1.00000
      5       0.7222      1.00000
      6       3.2696     -0.00118
      7       4.5186     -0.00000
      8       5.0170     -0.00000
      9       6.4568     -0.00000
     10       6.9404     -0.00000
     11       8.7087      0.00000
     12       9.0625      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6456      1.00000
      2      -7.2880      1.00000
      3      -5.3201      1.00000
      4      -2.5036      1.00000
      5       0.7222      1.00000
      6       3.2696     -0.00118
      7       4.5186     -0.00000
      8       5.0170     -0.00000
      9       6.4568     -0.00000
     10       6.9404     -0.00000
     11       8.7087      0.00000
     12       9.0523      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5324      1.00000
      2      -5.1671      1.00000
      3      -3.2052      1.00000
      4      -0.7615      1.00000
      5      -0.2213      1.00000
      6       1.0708      1.00000
      7       2.8582      0.16315
      8       3.0721     -0.02719
      9       5.5380     -0.00000
     10       6.5132     -0.00000
     11       8.2756      0.00000
     12       8.6827      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5324      1.00000
      2      -5.1671      1.00000
      3      -3.2052      1.00000
      4      -0.7615      1.00000
      5      -0.2213      1.00000
      6       1.0708      1.00000
      7       2.8582      0.16315
      8       3.0721     -0.02720
      9       5.5380     -0.00000
     10       6.5132     -0.00000
     11       8.2756      0.00000
     12       8.6832      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5324      1.00000
      2      -5.1671      1.00000
      3      -3.2052      1.00000
      4      -0.7615      1.00000
      5      -0.2213      1.00000
      6       1.0708      1.00000
      7       2.8583      0.16315
      8       3.0721     -0.02720
      9       5.5380     -0.00000
     10       6.5132     -0.00000
     11       8.2756      0.00000
     12       8.6828      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8222      1.00000
      2      -3.7949      1.00000
      3      -2.4945      1.00000
      4      -2.4468      1.00000
      5      -0.8150      1.00000
      6       0.0349      1.00000
      7       2.3697      1.00797
      8       2.6325      0.95630
      9       5.2620     -0.00000
     10       5.6598     -0.00000
     11       8.4367      0.00000
     12       9.0014      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8222      1.00000
      2      -3.7949      1.00000
      3      -2.4945      1.00000
      4      -2.4468      1.00000
      5      -0.8150      1.00000
      6       0.0349      1.00000
      7       2.3697      1.00797
      8       2.6325      0.95630
      9       5.2620     -0.00000
     10       5.6598     -0.00000
     11       8.4367      0.00000
     12       9.0348      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8222      1.00000
      2      -3.7949      1.00000
      3      -2.4945      1.00000
      4      -2.4468      1.00000
      5      -0.8150      1.00000
      6       0.0349      1.00000
      7       2.3697      1.00797
      8       2.6325      0.95631
      9       5.2620     -0.00000
     10       5.6598     -0.00000
     11       8.4367      0.00000
     12       9.0079      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4502      1.00000
      2      -9.1000      1.00000
      3      -7.1414      1.00000
      4      -4.3363      1.00000
      5      -1.0370      1.00000
      6       2.8633      0.14884
      7       5.2606     -0.00000
      8       7.2508     -0.00000
      9       7.3908     -0.00000
     10       9.9234      0.00000
     11       9.9553      0.00000
     12      10.8696      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4502      1.00000
      2      -9.1000      1.00000
      3      -7.1414      1.00000
      4      -4.3363      1.00000
      5      -1.0370      1.00000
      6       2.8633      0.14884
      7       5.2606     -0.00000
      8       7.2508     -0.00000
      9       7.3908     -0.00000
     10       9.9234      0.00000
     11       9.9553      0.00000
     12      10.8514      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4502      1.00000
      2      -9.1000      1.00000
      3      -7.1414      1.00000
      4      -4.3363      1.00000
      5      -1.0370      1.00000
      6       2.8633      0.14884
      7       5.2606     -0.00000
      8       7.2508     -0.00000
      9       7.3908     -0.00000
     10       9.9234      0.00000
     11       9.9553      0.00000
     12      10.8635      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2477      1.00000
      2      -7.8928      1.00000
      3      -5.9273      1.00000
      4      -3.1096      1.00000
      5       0.1557      1.00000
      6       3.8762     -0.00000
      7       5.6094     -0.00000
      8       6.4158     -0.00000
      9       6.9408     -0.00000
     10       8.0015     -0.00000
     11       8.3991      0.00000
     12       8.5506      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2477      1.00000
      2      -7.8928      1.00000
      3      -5.9273      1.00000
      4      -3.1096      1.00000
      5       0.1557      1.00000
      6       3.8762     -0.00000
      7       5.6094     -0.00000
      8       6.4158     -0.00000
      9       6.9408     -0.00000
     10       8.0015     -0.00000
     11       8.3991      0.00000
     12       8.5506      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2477      1.00000
      2      -7.8928      1.00000
      3      -5.9273      1.00000
      4      -3.1096      1.00000
      5       0.1557      1.00000
      6       3.8762     -0.00000
      7       5.6094     -0.00000
      8       6.4158     -0.00000
      9       6.9408     -0.00000
     10       8.0015     -0.00000
     11       8.3991      0.00000
     12       8.5506      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2477      1.00000
      2      -7.8928      1.00000
      3      -5.9273      1.00000
      4      -3.1096      1.00000
      5       0.1557      1.00000
      6       3.8762     -0.00000
      7       5.6094     -0.00000
      8       6.4158     -0.00000
      9       6.9408     -0.00000
     10       8.0015     -0.00000
     11       8.3991      0.00000
     12       8.5506      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2477      1.00000
      2      -7.8928      1.00000
      3      -5.9273      1.00000
      4      -3.1096      1.00000
      5       0.1557      1.00000
      6       3.8762     -0.00000
      7       5.6094     -0.00000
      8       6.4158     -0.00000
      9       6.9408     -0.00000
     10       8.0015     -0.00000
     11       8.3991      0.00000
     12       8.5506      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2477      1.00000
      2      -7.8928      1.00000
      3      -5.9273      1.00000
      4      -3.1096      1.00000
      5       0.1557      1.00000
      6       3.8762     -0.00000
      7       5.6094     -0.00000
      8       6.4158     -0.00000
      9       6.9408     -0.00000
     10       8.0015     -0.00000
     11       8.3991      0.00000
     12       8.5506      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4391      1.00000
      2      -6.0771      1.00000
      3      -4.1071      1.00000
      4      -1.3143      1.00000
      5       1.3595      1.00000
      6       2.1564      1.00006
      7       3.1398     -0.01269
      8       4.8869     -0.00000
      9       5.6293     -0.00000
     10       7.0867     -0.00000
     11       7.4665     -0.00000
     12       8.0192     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4391      1.00000
      2      -6.0771      1.00000
      3      -4.1071      1.00000
      4      -1.3143      1.00000
      5       1.3595      1.00000
      6       2.1564      1.00006
      7       3.1398     -0.01269
      8       4.8869     -0.00000
      9       5.6293     -0.00000
     10       7.0867     -0.00000
     11       7.4665     -0.00000
     12       8.0192     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4391      1.00000
      2      -6.0771      1.00000
      3      -4.1071      1.00000
      4      -1.3143      1.00000
      5       1.3595      1.00000
      6       2.1564      1.00006
      7       3.1398     -0.01269
      8       4.8869     -0.00000
      9       5.6293     -0.00000
     10       7.0867     -0.00000
     11       7.4665     -0.00000
     12       8.0192     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4391      1.00000
      2      -6.0771      1.00000
      3      -4.1071      1.00000
      4      -1.3143      1.00000
      5       1.3595      1.00000
      6       2.1564      1.00006
      7       3.1398     -0.01269
      8       4.8869     -0.00000
      9       5.6293     -0.00000
     10       7.0867     -0.00000
     11       7.4665     -0.00000
     12       8.0192     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4391      1.00000
      2      -6.0771      1.00000
      3      -4.1071      1.00000
      4      -1.3143      1.00000
      5       1.3595      1.00000
      6       2.1564      1.00006
      7       3.1398     -0.01269
      8       4.8869     -0.00000
      9       5.6293     -0.00000
     10       7.0867     -0.00000
     11       7.4665     -0.00000
     12       8.0192     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4391      1.00000
      2      -6.0771      1.00000
      3      -4.1071      1.00000
      4      -1.3143      1.00000
      5       1.3595      1.00000
      6       2.1564      1.00006
      7       3.1398     -0.01269
      8       4.8869     -0.00000
      9       5.6293     -0.00000
     10       7.0867     -0.00000
     11       7.4665     -0.00000
     12       8.0192     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0183      1.00000
      2      -3.6557      1.00000
      3      -2.0100      1.00000
      4      -1.7656      1.00000
      5      -0.6183      1.00000
      6       1.0894      1.00000
      7       1.7296      1.00000
      8       4.1199     -0.00000
      9       4.3560     -0.00000
     10       6.5738     -0.00000
     11       7.0517     -0.00000
     12       7.8222     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0183      1.00000
      2      -3.6557      1.00000
      3      -2.0100      1.00000
      4      -1.7656      1.00000
      5      -0.6183      1.00000
      6       1.0894      1.00000
      7       1.7296      1.00000
      8       4.1199     -0.00000
      9       4.3560     -0.00000
     10       6.5738     -0.00000
     11       7.0517     -0.00000
     12       7.8222     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0183      1.00000
      2      -3.6557      1.00000
      3      -2.0100      1.00000
      4      -1.7656      1.00000
      5      -0.6183      1.00000
      6       1.0894      1.00000
      7       1.7296      1.00000
      8       4.1199     -0.00000
      9       4.3560     -0.00000
     10       6.5738     -0.00000
     11       7.0517     -0.00000
     12       7.8222     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0183      1.00000
      2      -3.6557      1.00000
      3      -2.0100      1.00000
      4      -1.7656      1.00000
      5      -0.6183      1.00000
      6       1.0894      1.00000
      7       1.7296      1.00000
      8       4.1199     -0.00000
      9       4.3560     -0.00000
     10       6.5738     -0.00000
     11       7.0517     -0.00000
     12       7.8222     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0183      1.00000
      2      -3.6557      1.00000
      3      -2.0100      1.00000
      4      -1.7656      1.00000
      5      -0.6183      1.00000
      6       1.0894      1.00000
      7       1.7296      1.00000
      8       4.1199     -0.00000
      9       4.3560     -0.00000
     10       6.5738     -0.00000
     11       7.0517     -0.00000
     12       7.8222     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0183      1.00000
      2      -3.6557      1.00000
      3      -2.0100      1.00000
      4      -1.7656      1.00000
      5      -0.6183      1.00000
      6       1.0894      1.00000
      7       1.7296      1.00000
      8       4.1199     -0.00000
      9       4.3560     -0.00000
     10       6.5738     -0.00000
     11       7.0517     -0.00000
     12       7.8222     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7409      1.00000
      2      -6.3805      1.00000
      3      -4.4096      1.00000
      4      -1.5973      1.00000
      5       1.5704      1.00000
      6       3.9959     -0.00000
      7       4.2504     -0.00000
      8       5.2928     -0.00000
      9       5.5133     -0.00000
     10       6.0038     -0.00000
     11       7.0926     -0.00000
     12       7.3952     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7409      1.00000
      2      -6.3805      1.00000
      3      -4.4096      1.00000
      4      -1.5973      1.00000
      5       1.5704      1.00000
      6       3.9959     -0.00000
      7       4.2504     -0.00000
      8       5.2928     -0.00000
      9       5.5133     -0.00000
     10       6.0038     -0.00000
     11       7.0926     -0.00000
     12       7.3952     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7409      1.00000
      2      -6.3805      1.00000
      3      -4.4096      1.00000
      4      -1.5973      1.00000
      5       1.5704      1.00000
      6       3.9959     -0.00000
      7       4.2504     -0.00000
      8       5.2928     -0.00000
      9       5.5133     -0.00000
     10       6.0038     -0.00000
     11       7.0926     -0.00000
     12       7.3952     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6236      1.00000
      2      -4.2601      1.00000
      3      -2.3048      1.00000
      4       0.1063      1.00000
      5       0.6594      1.00000
      6       1.9028      1.00000
      7       3.1571     -0.00985
      8       3.6601     -0.00000
      9       4.0128     -0.00000
     10       4.8327     -0.00000
     11       6.3563     -0.00000
     12       6.9027     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6236      1.00000
      2      -4.2601      1.00000
      3      -2.3048      1.00000
      4       0.1063      1.00000
      5       0.6594      1.00000
      6       1.9028      1.00000
      7       3.1571     -0.00985
      8       3.6601     -0.00000
      9       4.0128     -0.00000
     10       4.8327     -0.00000
     11       6.3563     -0.00000
     12       6.9027     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6236      1.00000
      2      -4.2601      1.00000
      3      -2.3048      1.00000
      4       0.1063      1.00000
      5       0.6594      1.00000
      6       1.9028      1.00000
      7       3.1571     -0.00985
      8       3.6601     -0.00000
      9       4.0128     -0.00000
     10       4.8327     -0.00000
     11       6.3563     -0.00000
     12       6.9027     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6236      1.00000
      2      -4.2601      1.00000
      3      -2.3048      1.00000
      4       0.1063      1.00000
      5       0.6594      1.00000
      6       1.9028      1.00000
      7       3.1571     -0.00985
      8       3.6601     -0.00000
      9       4.0128     -0.00000
     10       4.8327     -0.00000
     11       6.3563     -0.00000
     12       6.9027     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6236      1.00000
      2      -4.2601      1.00000
      3      -2.3048      1.00000
      4       0.1063      1.00000
      5       0.6594      1.00000
      6       1.9028      1.00000
      7       3.1571     -0.00985
      8       3.6601     -0.00000
      9       4.0128     -0.00000
     10       4.8327     -0.00000
     11       6.3563     -0.00000
     12       6.9027     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6236      1.00000
      2      -4.2601      1.00000
      3      -2.3048      1.00000
      4       0.1063      1.00000
      5       0.6594      1.00000
      6       1.9028      1.00000
      7       3.1571     -0.00985
      8       3.6601     -0.00000
      9       4.0128     -0.00000
     10       4.8327     -0.00000
     11       6.3563     -0.00000
     12       6.9027     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9183      1.00000
      2      -2.8825      1.00000
      3      -1.5956      1.00000
      4      -1.5608      1.00000
      5       0.0441      1.00000
      6       0.9137      1.00000
      7       2.6940      0.79875
      8       2.9823     -0.03044
      9       3.8497     -0.00000
     10       4.7746     -0.00000
     11       6.1573     -0.00000
     12       6.4633     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9183      1.00000
      2      -2.8825      1.00000
      3      -1.5956      1.00000
      4      -1.5608      1.00000
      5       0.0441      1.00000
      6       0.9137      1.00000
      7       2.6940      0.79875
      8       2.9823     -0.03044
      9       3.8497     -0.00000
     10       4.7746     -0.00000
     11       6.1573     -0.00000
     12       6.4633     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9183      1.00000
      2      -2.8825      1.00000
      3      -1.5956      1.00000
      4      -1.5608      1.00000
      5       0.0441      1.00000
      6       0.9138      1.00000
      7       2.6940      0.79875
      8       2.9823     -0.03045
      9       3.8497     -0.00000
     10       4.7746     -0.00000
     11       6.1573     -0.00000
     12       6.4633     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2003      1.00000
      2      -1.8577      1.00000
      3      -0.2383      1.00000
      4      -0.2050      1.00000
      5      -0.0719      1.00000
      6       0.9790      1.00000
      7       1.2742      1.00000
      8       2.4477      1.02255
      9       3.6756     -0.00000
     10       3.8126     -0.00000
     11       5.9647     -0.00000
     12       6.1789     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2003      1.00000
      2      -1.8577      1.00000
      3      -0.2383      1.00000
      4      -0.2050      1.00000
      5      -0.0719      1.00000
      6       0.9790      1.00000
      7       1.2742      1.00000
      8       2.4477      1.02255
      9       3.6756     -0.00000
     10       3.8126     -0.00000
     11       5.9647     -0.00000
     12       6.1794     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2003      1.00000
      2      -1.8577      1.00000
      3      -0.2383      1.00000
      4      -0.2050      1.00000
      5      -0.0719      1.00000
      6       0.9790      1.00000
      7       1.2742      1.00000
      8       2.4477      1.02255
      9       3.6756     -0.00000
     10       3.8126     -0.00000
     11       5.9646     -0.00000
     12       6.1798     -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
  8.085  13.803  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.803  23.558  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.558   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.406 -62.172  -0.000  -0.139  -0.000   0.000  -0.012   0.000
-62.172  33.206   0.000   0.065   0.000  -0.000   0.008  -0.000
 -0.000   0.000   2.100   0.000  -0.000  -0.326  -0.000   0.000
 -0.139   0.065   0.000   1.661   0.000  -0.000  -0.255  -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
 -0.012   0.008  -0.000  -0.255  -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      0.0014: real time      0.0015
    FORHF :  cpu time    113.4925: real time    114.4067
    FORNL :  cpu time      0.3463: real time      0.3513
    FORCOR:  cpu time      1.8823: real time      1.8937
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.177E-05 -.991E-06 0.155E+03   0.407E-13 0.245E-13 -.155E+03   0.192E-05 0.147E-05 -.111E+01
   -.699E-05 0.426E-06 0.512E+02   -.134E-12 -.746E-13 -.516E+02   0.738E-05 -.103E-05 0.467E+00
   -.763E-05 -.760E-06 -.529E+02   0.132E-12 0.810E-13 0.531E+02   0.707E-05 0.113E-05 -.193E+00
   -.569E-06 0.424E-05 -.154E+03   -.379E-13 -.261E-13 0.153E+03   0.969E-06 -.559E-05 0.843E+00
 -----------------------------------------------------------------------------------------------
   -.177E-04 0.324E-05 -.976E-02   0.721E-15 0.484E-14 -.284E-13   0.173E-04 -.402E-05 0.858E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000001     -0.157162
      1.42873      0.82488      2.33311        -0.000000     -0.000001      0.125731
      2.85746      1.64976      4.64790         0.000000      0.000001      0.012266
      0.00000      0.00000      7.04067        -0.000000     -0.000001      0.019165
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.000491


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97625619 eV

  energy  without entropy=      -10.97800094  energy(sigma->0) =      -10.97683777
 
 d Force =-0.5592268E-04[-0.637E-04,-0.481E-04]  d Energy =-0.4173223E-04-0.142E-04
 d Force =-0.4628156E+00[-0.463E+00,-0.463E+00]  d Ewald  =-0.4628156E+00 0.231E-08


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


    POTLOK:  cpu time      1.8749: real time      1.8867


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.250E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.2425
 eigenvalue spectrum of G is  2.2425


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


    WAVPRE:  cpu time      1.0978: real time      1.3192
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0341
    POTLOK:  cpu time      1.8748: real time      1.8869
    EDDIAG:  cpu time    154.3660: real time    155.7703
    CHARGE:  cpu time      0.1543: real time      0.1557
 writing wavefunctions
     LOOP+:  cpu time   1367.8787: real time   1380.6414


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


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2308: real time      1.2364
    TRIAL :  cpu time    154.1687: real time    155.5574
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.2039: real time    157.6063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1186308E-03  (-0.3559680E-03)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0019434 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.81020395
  -Hartree energ DENC   =      -503.23470928
  -exchange      EXHF   =        26.44197212
  -V(xc)+E(xc)   XCENC  =       -66.90780755
  PAW double counting   =     81820.24623967   -81739.47940940
  entropy T*S    EENTRO =         0.00156784
  eigenvalues    EBANDS =       -34.76362563
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97612965 eV

  energy without entropy =      -10.97769749  energy(sigma->0) =      -10.97665226
  exchange ACFDT corr.  =        -0.00107538  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6478
    SETDIJ:  cpu time      1.2337: real time      1.2394
    TRIAL :  cpu time    154.3414: real time    155.7261
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.3749: real time    157.7724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1000839E-03  (-0.4239287E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0019425 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.81020395
  -Hartree energ DENC   =      -503.16794520
  -exchange      EXHF   =        26.44151754
  -V(xc)+E(xc)   XCENC  =       -66.90796473
  PAW double counting   =     81821.18694957   -81740.42009478
  entropy T*S    EENTRO =         0.00155182
  eigenvalues    EBANDS =       -34.82989709
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97622973 eV

  energy without entropy =      -10.97778155  energy(sigma->0) =      -10.97674701
  exchange ACFDT corr.  =        -0.00107977  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6484
    SETDIJ:  cpu time      1.2348: real time      1.2404
    TRIAL :  cpu time    154.2205: real time    155.6015
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1554: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    156.2560: real time    157.6499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3290281E-04  (-0.9523431E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0019430 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.81020395
  -Hartree energ DENC   =      -503.12028471
  -exchange      EXHF   =        26.44103528
  -V(xc)+E(xc)   XCENC  =       -66.90812177
  PAW double counting   =     81822.61931078   -81741.85245857
  entropy T*S    EENTRO =         0.00154867
  eigenvalues    EBANDS =       -34.87693256
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97626264 eV

  energy without entropy =      -10.97781130  energy(sigma->0) =      -10.97677886
  exchange ACFDT corr.  =        -0.00108990  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2327: real time      1.2383
    TRIAL :  cpu time    154.1663: real time    155.5473
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1550: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    156.1991: real time    157.5934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2449208E-04  (-0.1386347E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0019438 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.81020395
  -Hartree energ DENC   =      -503.12357585
  -exchange      EXHF   =        26.44086368
  -V(xc)+E(xc)   XCENC  =       -66.90817593
  PAW double counting   =     81823.69122047   -81742.92438526
  entropy T*S    EENTRO =         0.00156513
  eigenvalues    EBANDS =       -34.87342002
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97628713 eV

  energy without entropy =      -10.97785226  energy(sigma->0) =      -10.97680884
  exchange ACFDT corr.  =        -0.00109296  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2346: real time      1.2403
    TRIAL :  cpu time    154.1592: real time    155.5406
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.1939: real time    157.5881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009955E-04  (-0.2155021E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0019438 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.81020395
  -Hartree energ DENC   =      -503.14936916
  -exchange      EXHF   =        26.44097905
  -V(xc)+E(xc)   XCENC  =       -66.90813925
  PAW double counting   =     81824.72905605   -81743.96225230
  entropy T*S    EENTRO =         0.00157763
  eigenvalues    EBANDS =       -34.84777384
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97629723 eV

  energy without entropy =      -10.97787486  energy(sigma->0) =      -10.97682311
  exchange ACFDT corr.  =        -0.00108535  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6483
    SETDIJ:  cpu time      1.2242: real time      1.2298
    TRIAL :  cpu time    154.1325: real time    155.5179
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    154.0628: real time    155.4521
    CHARGE:  cpu time      0.1546: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    310.2196: real time    313.0070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3491135E-05  (-0.3958832E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0019433 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.81020395
  -Hartree energ DENC   =      -503.16276078
  -exchange      EXHF   =        26.44112096
  -V(xc)+E(xc)   XCENC  =       -66.90809657
  PAW double counting   =     81826.94495170   -81746.17817518
  entropy T*S    EENTRO =         0.00157419
  eigenvalues    EBANDS =       -34.83454491
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97630072 eV

  energy without entropy =      -10.97787491  energy(sigma->0) =      -10.97682545
  exchange ACFDT corr.  =        -0.00107954  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0635


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4559       2 -70.3749       3 -70.4007       4 -70.5094
 
 
 
 E-fermi :   2.7696     XC(G=0):  -4.7885     alpha+bet : -8.1680

 Fermi energy:         2.7695741865

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3471      1.00000
      2     -10.0044      1.00000
      3      -8.0510      1.00000
      4      -5.2641      1.00000
      5      -1.9457      1.00000
      6       1.9823      1.00000
      7       4.5003     -0.00000
      8       6.5223     -0.00000
      9       6.6862     -0.00000
     10      10.8226      0.00000
     11      10.8523      0.00000
     12      15.5593      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0469      1.00000
      2      -9.7031      1.00000
      3      -7.7477      1.00000
      4      -4.9549      1.00000
      5      -1.6420      1.00000
      6       2.2832      1.00159
      7       4.7569     -0.00000
      8       6.7717     -0.00000
      9       6.9300     -0.00000
     10      10.9617      0.00000
     11      11.0684      0.00000
     12      11.9842      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0469      1.00000
      2      -9.7031      1.00000
      3      -7.7477      1.00000
      4      -4.9549      1.00000
      5      -1.6420      1.00000
      6       2.2832      1.00159
      7       4.7569     -0.00000
      8       6.7717     -0.00000
      9       6.9300     -0.00000
     10      10.9617      0.00000
     11      11.0684      0.00000
     12      11.9842      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0469      1.00000
      2      -9.7031      1.00000
      3      -7.7477      1.00000
      4      -4.9549      1.00000
      5      -1.6420      1.00000
      6       2.2832      1.00159
      7       4.7569     -0.00000
      8       6.7717     -0.00000
      9       6.9300     -0.00000
     10      10.9617      0.00000
     11      11.0684      0.00000
     12      11.9842      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1458      1.00000
      2      -8.7987      1.00000
      3      -6.8376      1.00000
      4      -4.0307      1.00000
      5      -0.7371      1.00000
      6       3.1326     -0.01373
      7       5.4921     -0.00000
      8       7.2210     -0.00000
      9       7.5782     -0.00000
     10       8.1018     -0.00000
     11       8.7769      0.00000
     12      10.4215      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1458      1.00000
      2      -8.7987      1.00000
      3      -6.8376      1.00000
      4      -4.0307      1.00000
      5      -0.7371      1.00000
      6       3.1326     -0.01373
      7       5.4921     -0.00000
      8       7.2210     -0.00000
      9       7.5782     -0.00000
     10       8.1018     -0.00000
     11       8.7769      0.00000
     12      10.4215      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1458      1.00000
      2      -8.7987      1.00000
      3      -6.8376      1.00000
      4      -4.0307      1.00000
      5      -0.7371      1.00000
      6       3.1326     -0.01373
      7       5.4921     -0.00000
      8       7.2210     -0.00000
      9       7.5782     -0.00000
     10       8.1018     -0.00000
     11       8.7769      0.00000
     12      10.4215      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6415      1.00000
      2      -7.2883      1.00000
      3      -5.3196      1.00000
      4      -2.5053      1.00000
      5       0.7218      1.00000
      6       3.2729     -0.00111
      7       4.5175     -0.00000
      8       5.0152     -0.00000
      9       6.4571     -0.00000
     10       6.9390     -0.00000
     11       8.7069      0.00000
     12       8.9721      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6415      1.00000
      2      -7.2883      1.00000
      3      -5.3196      1.00000
      4      -2.5053      1.00000
      5       0.7218      1.00000
      6       3.2729     -0.00111
      7       4.5175     -0.00000
      8       5.0152     -0.00000
      9       6.4571     -0.00000
     10       6.9390     -0.00000
     11       8.7066      0.00000
     12       9.0040      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6415      1.00000
      2      -7.2883      1.00000
      3      -5.3196      1.00000
      4      -2.5053      1.00000
      5       0.7218      1.00000
      6       3.2729     -0.00111
      7       4.5175     -0.00000
      8       5.0152     -0.00000
      9       6.4571     -0.00000
     10       6.9390     -0.00000
     11       8.7064      0.00000
     12       8.9968      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5282      1.00000
      2      -5.1674      1.00000
      3      -3.2046      1.00000
      4      -0.7595      1.00000
      5      -0.2207      1.00000
      6       1.0704      1.00000
      7       2.8580      0.16250
      8       3.0724     -0.02702
      9       5.5365     -0.00000
     10       6.5103     -0.00000
     11       8.2747      0.00000
     12       8.8493      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5282      1.00000
      2      -5.1674      1.00000
      3      -3.2046      1.00000
      4      -0.7595      1.00000
      5      -0.2207      1.00000
      6       1.0704      1.00000
      7       2.8580      0.16250
      8       3.0724     -0.02702
      9       5.5365     -0.00000
     10       6.5103     -0.00000
     11       8.2747      0.00000
     12       9.4765      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5282      1.00000
      2      -5.1674      1.00000
      3      -3.2046      1.00000
      4      -0.7595      1.00000
      5      -0.2207      1.00000
      6       1.0704      1.00000
      7       2.8580      0.16249
      8       3.0724     -0.02702
      9       5.5365     -0.00000
     10       6.5103     -0.00000
     11       8.2746      0.00000
     12       8.6821      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8181      1.00000
      2      -3.7905      1.00000
      3      -2.4938      1.00000
      4      -2.4478      1.00000
      5      -0.8145      1.00000
      6       0.0353      1.00000
      7       2.3680      1.00780
      8       2.6308      0.95803
      9       5.2618     -0.00000
     10       5.6590     -0.00000
     11       8.4338      0.00000
     12       9.4061      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8181      1.00000
      2      -3.7905      1.00000
      3      -2.4938      1.00000
      4      -2.4478      1.00000
      5      -0.8145      1.00000
      6       0.0353      1.00000
      7       2.3680      1.00780
      8       2.6308      0.95803
      9       5.2618     -0.00000
     10       5.6590     -0.00000
     11       8.4338      0.00000
     12       9.0764      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8181      1.00000
      2      -3.7905      1.00000
      3      -2.4938      1.00000
      4      -2.4478      1.00000
      5      -0.8145      1.00000
      6       0.0353      1.00000
      7       2.3680      1.00780
      8       2.6308      0.95803
      9       5.2618     -0.00000
     10       5.6590     -0.00000
     11       8.4338      0.00000
     12       9.0059      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4462      1.00000
      2      -9.1003      1.00000
      3      -7.1411      1.00000
      4      -4.3381      1.00000
      5      -1.0376      1.00000
      6       2.8598      0.15562
      7       5.2588     -0.00000
      8       7.2502     -0.00000
      9       7.3882     -0.00000
     10       9.9278      0.00000
     11       9.9586      0.00000
     12      10.8852      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4462      1.00000
      2      -9.1003      1.00000
      3      -7.1411      1.00000
      4      -4.3381      1.00000
      5      -1.0376      1.00000
      6       2.8598      0.15561
      7       5.2588     -0.00000
      8       7.2502     -0.00000
      9       7.3882     -0.00000
     10       9.9278      0.00000
     11       9.9586      0.00000
     12      10.8788      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4462      1.00000
      2      -9.1003      1.00000
      3      -7.1411      1.00000
      4      -4.3381      1.00000
      5      -1.0376      1.00000
      6       2.8598      0.15561
      7       5.2588     -0.00000
      8       7.2502     -0.00000
      9       7.3882     -0.00000
     10       9.9278      0.00000
     11       9.9586      0.00000
     12      10.8815      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2436      1.00000
      2      -7.8931      1.00000
      3      -5.9269      1.00000
      4      -3.1114      1.00000
      5       0.1552      1.00000
      6       3.8736     -0.00000
      7       5.6117     -0.00000
      8       6.4153     -0.00000
      9       6.9404     -0.00000
     10       8.0026     -0.00000
     11       8.3984      0.00000
     12       8.5508      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2436      1.00000
      2      -7.8931      1.00000
      3      -5.9269      1.00000
      4      -3.1114      1.00000
      5       0.1552      1.00000
      6       3.8736     -0.00000
      7       5.6117     -0.00000
      8       6.4153     -0.00000
      9       6.9404     -0.00000
     10       8.0026     -0.00000
     11       8.3984      0.00000
     12       8.5508      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2436      1.00000
      2      -7.8931      1.00000
      3      -5.9269      1.00000
      4      -3.1114      1.00000
      5       0.1552      1.00000
      6       3.8736     -0.00000
      7       5.6117     -0.00000
      8       6.4153     -0.00000
      9       6.9404     -0.00000
     10       8.0026     -0.00000
     11       8.3984      0.00000
     12       8.5508      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2436      1.00000
      2      -7.8931      1.00000
      3      -5.9269      1.00000
      4      -3.1114      1.00000
      5       0.1552      1.00000
      6       3.8736     -0.00000
      7       5.6117     -0.00000
      8       6.4153     -0.00000
      9       6.9404     -0.00000
     10       8.0026     -0.00000
     11       8.3984      0.00000
     12       8.5508      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2436      1.00000
      2      -7.8931      1.00000
      3      -5.9269      1.00000
      4      -3.1114      1.00000
      5       0.1552      1.00000
      6       3.8736     -0.00000
      7       5.6117     -0.00000
      8       6.4153     -0.00000
      9       6.9404     -0.00000
     10       8.0026     -0.00000
     11       8.3984      0.00000
     12       8.5508      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2436      1.00000
      2      -7.8931      1.00000
      3      -5.9269      1.00000
      4      -3.1114      1.00000
      5       0.1552      1.00000
      6       3.8736     -0.00000
      7       5.6117     -0.00000
      8       6.4153     -0.00000
      9       6.9404     -0.00000
     10       8.0026     -0.00000
     11       8.3984      0.00000
     12       8.5508      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4349      1.00000
      2      -6.0773      1.00000
      3      -4.1065      1.00000
      4      -1.3159      1.00000
      5       1.3622      1.00000
      6       2.1573      1.00006
      7       3.1394     -0.01253
      8       4.8874     -0.00000
      9       5.6271     -0.00000
     10       7.0884     -0.00000
     11       7.4655     -0.00000
     12       8.0180     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4349      1.00000
      2      -6.0773      1.00000
      3      -4.1065      1.00000
      4      -1.3159      1.00000
      5       1.3622      1.00000
      6       2.1573      1.00006
      7       3.1394     -0.01253
      8       4.8874     -0.00000
      9       5.6271     -0.00000
     10       7.0884     -0.00000
     11       7.4655     -0.00000
     12       8.0180     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4349      1.00000
      2      -6.0773      1.00000
      3      -4.1065      1.00000
      4      -1.3159      1.00000
      5       1.3622      1.00000
      6       2.1573      1.00006
      7       3.1394     -0.01253
      8       4.8874     -0.00000
      9       5.6271     -0.00000
     10       7.0884     -0.00000
     11       7.4655     -0.00000
     12       8.0180     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4349      1.00000
      2      -6.0773      1.00000
      3      -4.1065      1.00000
      4      -1.3159      1.00000
      5       1.3622      1.00000
      6       2.1573      1.00006
      7       3.1394     -0.01253
      8       4.8874     -0.00000
      9       5.6271     -0.00000
     10       7.0884     -0.00000
     11       7.4655     -0.00000
     12       8.0180     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4349      1.00000
      2      -6.0773      1.00000
      3      -4.1065      1.00000
      4      -1.3159      1.00000
      5       1.3622      1.00000
      6       2.1573      1.00006
      7       3.1394     -0.01253
      8       4.8874     -0.00000
      9       5.6271     -0.00000
     10       7.0884     -0.00000
     11       7.4655     -0.00000
     12       8.0180     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4349      1.00000
      2      -6.0773      1.00000
      3      -4.1065      1.00000
      4      -1.3159      1.00000
      5       1.3622      1.00000
      6       2.1573      1.00006
      7       3.1394     -0.01253
      8       4.8874     -0.00000
      9       5.6271     -0.00000
     10       7.0884     -0.00000
     11       7.4655     -0.00000
     12       8.0180     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0140      1.00000
      2      -3.6559      1.00000
      3      -2.0055      1.00000
      4      -1.7651      1.00000
      5      -0.6187      1.00000
      6       1.0887      1.00000
      7       1.7293      1.00000
      8       4.1188     -0.00000
      9       4.3554     -0.00000
     10       6.5770     -0.00000
     11       7.0510     -0.00000
     12       7.8211     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0140      1.00000
      2      -3.6559      1.00000
      3      -2.0055      1.00000
      4      -1.7651      1.00000
      5      -0.6187      1.00000
      6       1.0887      1.00000
      7       1.7293      1.00000
      8       4.1188     -0.00000
      9       4.3554     -0.00000
     10       6.5770     -0.00000
     11       7.0510     -0.00000
     12       7.8211     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0140      1.00000
      2      -3.6559      1.00000
      3      -2.0055      1.00000
      4      -1.7651      1.00000
      5      -0.6187      1.00000
      6       1.0887      1.00000
      7       1.7293      1.00000
      8       4.1188     -0.00000
      9       4.3554     -0.00000
     10       6.5770     -0.00000
     11       7.0510     -0.00000
     12       7.8211     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0140      1.00000
      2      -3.6559      1.00000
      3      -2.0055      1.00000
      4      -1.7651      1.00000
      5      -0.6187      1.00000
      6       1.0887      1.00000
      7       1.7293      1.00000
      8       4.1188     -0.00000
      9       4.3554     -0.00000
     10       6.5770     -0.00000
     11       7.0510     -0.00000
     12       7.8211     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0140      1.00000
      2      -3.6559      1.00000
      3      -2.0055      1.00000
      4      -1.7651      1.00000
      5      -0.6187      1.00000
      6       1.0887      1.00000
      7       1.7293      1.00000
      8       4.1188     -0.00000
      9       4.3554     -0.00000
     10       6.5770     -0.00000
     11       7.0510     -0.00000
     12       7.8211     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0140      1.00000
      2      -3.6559      1.00000
      3      -2.0055      1.00000
      4      -1.7651      1.00000
      5      -0.6187      1.00000
      6       1.0887      1.00000
      7       1.7293      1.00000
      8       4.1188     -0.00000
      9       4.3554     -0.00000
     10       6.5770     -0.00000
     11       7.0510     -0.00000
     12       7.8211     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7368      1.00000
      2      -6.3807      1.00000
      3      -4.4091      1.00000
      4      -1.5989      1.00000
      5       1.5702      1.00000
      6       3.9991     -0.00000
      7       4.2543     -0.00000
      8       5.2924     -0.00000
      9       5.5132     -0.00000
     10       6.0014     -0.00000
     11       7.0931     -0.00000
     12       7.3946     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7368      1.00000
      2      -6.3807      1.00000
      3      -4.4091      1.00000
      4      -1.5989      1.00000
      5       1.5702      1.00000
      6       3.9991     -0.00000
      7       4.2543     -0.00000
      8       5.2924     -0.00000
      9       5.5132     -0.00000
     10       6.0014     -0.00000
     11       7.0931     -0.00000
     12       7.3946     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7368      1.00000
      2      -6.3807      1.00000
      3      -4.4091      1.00000
      4      -1.5989      1.00000
      5       1.5702      1.00000
      6       3.9991     -0.00000
      7       4.2543     -0.00000
      8       5.2924     -0.00000
      9       5.5132     -0.00000
     10       6.0014     -0.00000
     11       7.0931     -0.00000
     12       7.3946     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6194      1.00000
      2      -4.2603      1.00000
      3      -2.3042      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9027      1.00000
      7       3.1599     -0.00953
      8       3.6610     -0.00000
      9       4.0131     -0.00000
     10       4.8323     -0.00000
     11       6.3554     -0.00000
     12       6.9023     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6194      1.00000
      2      -4.2603      1.00000
      3      -2.3042      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9027      1.00000
      7       3.1599     -0.00953
      8       3.6610     -0.00000
      9       4.0131     -0.00000
     10       4.8323     -0.00000
     11       6.3554     -0.00000
     12       6.9023     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6194      1.00000
      2      -4.2603      1.00000
      3      -2.3042      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9027      1.00000
      7       3.1599     -0.00953
      8       3.6610     -0.00000
      9       4.0131     -0.00000
     10       4.8323     -0.00000
     11       6.3554     -0.00000
     12       6.9023     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6194      1.00000
      2      -4.2603      1.00000
      3      -2.3042      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9027      1.00000
      7       3.1599     -0.00953
      8       3.6610     -0.00000
      9       4.0131     -0.00000
     10       4.8323     -0.00000
     11       6.3554     -0.00000
     12       6.9023     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6194      1.00000
      2      -4.2603      1.00000
      3      -2.3042      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9027      1.00000
      7       3.1599     -0.00953
      8       3.6610     -0.00000
      9       4.0131     -0.00000
     10       4.8323     -0.00000
     11       6.3554     -0.00000
     12       6.9023     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6194      1.00000
      2      -4.2603      1.00000
      3      -2.3042      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9027      1.00000
      7       3.1599     -0.00953
      8       3.6610     -0.00000
      9       4.0131     -0.00000
     10       4.8323     -0.00000
     11       6.3554     -0.00000
     12       6.9023     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9140      1.00000
      2      -2.8780      1.00000
      3      -1.5945      1.00000
      4      -1.5621      1.00000
      5       0.0447      1.00000
      6       0.9141      1.00000
      7       2.6979      0.79074
      8       2.9807     -0.03019
      9       3.8488     -0.00000
     10       4.7741     -0.00000
     11       6.1569     -0.00000
     12       6.4638     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9140      1.00000
      2      -2.8780      1.00000
      3      -1.5945      1.00000
      4      -1.5621      1.00000
      5       0.0447      1.00000
      6       0.9141      1.00000
      7       2.6979      0.79075
      8       2.9807     -0.03019
      9       3.8488     -0.00000
     10       4.7741     -0.00000
     11       6.1569     -0.00000
     12       6.4638     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9140      1.00000
      2      -2.8780      1.00000
      3      -1.5945      1.00000
      4      -1.5621      1.00000
      5       0.0447      1.00000
      6       0.9141      1.00000
      7       2.6979      0.79074
      8       2.9807     -0.03019
      9       3.8488     -0.00000
     10       4.7741     -0.00000
     11       6.1569     -0.00000
     12       6.4638     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1959      1.00000
      2      -1.8578      1.00000
      3      -0.2338      1.00000
      4      -0.1999      1.00000
      5      -0.0715      1.00000
      6       0.9789      1.00000
      7       1.2737      1.00000
      8       2.4476      1.02271
      9       3.6741     -0.00000
     10       3.8131     -0.00000
     11       5.9635     -0.00000
     12       6.1760     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1959      1.00000
      2      -1.8578      1.00000
      3      -0.2338      1.00000
      4      -0.1999      1.00000
      5      -0.0715      1.00000
      6       0.9789      1.00000
      7       1.2737      1.00000
      8       2.4476      1.02271
      9       3.6741     -0.00000
     10       3.8131     -0.00000
     11       5.9626     -0.00000
     12       6.1687     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1959      1.00000
      2      -1.8578      1.00000
      3      -0.2338      1.00000
      4      -0.1999      1.00000
      5      -0.0715      1.00000
      6       0.9789      1.00000
      7       1.2737      1.00000
      8       2.4476      1.02271
      9       3.6741     -0.00000
     10       3.8131     -0.00000
     11       5.9620     -0.00000
     12       6.1760     -0.00000
 Fermi energy:         2.7695741865

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3471      1.00000
      2     -10.0044      1.00000
      3      -8.0510      1.00000
      4      -5.2641      1.00000
      5      -1.9457      1.00000
      6       1.9823      1.00000
      7       4.5003     -0.00000
      8       6.5223     -0.00000
      9       6.6862     -0.00000
     10      10.8226      0.00000
     11      10.8523      0.00000
     12      15.5875      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0469      1.00000
      2      -9.7031      1.00000
      3      -7.7477      1.00000
      4      -4.9549      1.00000
      5      -1.6420      1.00000
      6       2.2832      1.00159
      7       4.7569     -0.00000
      8       6.7717     -0.00000
      9       6.9300     -0.00000
     10      10.9617      0.00000
     11      11.0684      0.00000
     12      11.9842      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0469      1.00000
      2      -9.7031      1.00000
      3      -7.7477      1.00000
      4      -4.9549      1.00000
      5      -1.6420      1.00000
      6       2.2832      1.00159
      7       4.7569     -0.00000
      8       6.7717     -0.00000
      9       6.9300     -0.00000
     10      10.9617      0.00000
     11      11.0684      0.00000
     12      11.9842      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0469      1.00000
      2      -9.7031      1.00000
      3      -7.7477      1.00000
      4      -4.9549      1.00000
      5      -1.6420      1.00000
      6       2.2832      1.00159
      7       4.7569     -0.00000
      8       6.7717     -0.00000
      9       6.9300     -0.00000
     10      10.9617      0.00000
     11      11.0684      0.00000
     12      11.9842      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1458      1.00000
      2      -8.7987      1.00000
      3      -6.8376      1.00000
      4      -4.0307      1.00000
      5      -0.7371      1.00000
      6       3.1326     -0.01373
      7       5.4921     -0.00000
      8       7.2210     -0.00000
      9       7.5782     -0.00000
     10       8.1018     -0.00000
     11       8.7769      0.00000
     12      10.4215      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1458      1.00000
      2      -8.7987      1.00000
      3      -6.8376      1.00000
      4      -4.0307      1.00000
      5      -0.7371      1.00000
      6       3.1326     -0.01373
      7       5.4921     -0.00000
      8       7.2210     -0.00000
      9       7.5782     -0.00000
     10       8.1018     -0.00000
     11       8.7769      0.00000
     12      10.4215      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1458      1.00000
      2      -8.7987      1.00000
      3      -6.8376      1.00000
      4      -4.0307      1.00000
      5      -0.7371      1.00000
      6       3.1326     -0.01373
      7       5.4921     -0.00000
      8       7.2210     -0.00000
      9       7.5782     -0.00000
     10       8.1018     -0.00000
     11       8.7769      0.00000
     12      10.4215      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6415      1.00000
      2      -7.2883      1.00000
      3      -5.3196      1.00000
      4      -2.5053      1.00000
      5       0.7218      1.00000
      6       3.2729     -0.00111
      7       4.5175     -0.00000
      8       5.0152     -0.00000
      9       6.4571     -0.00000
     10       6.9390     -0.00000
     11       8.7077      0.00000
     12       9.0612      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6415      1.00000
      2      -7.2883      1.00000
      3      -5.3196      1.00000
      4      -2.5053      1.00000
      5       0.7218      1.00000
      6       3.2729     -0.00111
      7       4.5175     -0.00000
      8       5.0152     -0.00000
      9       6.4571     -0.00000
     10       6.9390     -0.00000
     11       8.7070      0.00000
     12       9.0610      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6415      1.00000
      2      -7.2883      1.00000
      3      -5.3196      1.00000
      4      -2.5053      1.00000
      5       0.7218      1.00000
      6       3.2729     -0.00111
      7       4.5175     -0.00000
      8       5.0152     -0.00000
      9       6.4571     -0.00000
     10       6.9390     -0.00000
     11       8.7069      0.00000
     12       9.0508      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5282      1.00000
      2      -5.1674      1.00000
      3      -3.2046      1.00000
      4      -0.7595      1.00000
      5      -0.2207      1.00000
      6       1.0704      1.00000
      7       2.8580      0.16249
      8       3.0724     -0.02702
      9       5.5365     -0.00000
     10       6.5103     -0.00000
     11       8.2746      0.00000
     12       8.6816      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5282      1.00000
      2      -5.1674      1.00000
      3      -3.2046      1.00000
      4      -0.7595      1.00000
      5      -0.2207      1.00000
      6       1.0704      1.00000
      7       2.8580      0.16250
      8       3.0724     -0.02702
      9       5.5365     -0.00000
     10       6.5103     -0.00000
     11       8.2746      0.00000
     12       8.6819      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5282      1.00000
      2      -5.1674      1.00000
      3      -3.2046      1.00000
      4      -0.7595      1.00000
      5      -0.2207      1.00000
      6       1.0704      1.00000
      7       2.8580      0.16249
      8       3.0724     -0.02702
      9       5.5365     -0.00000
     10       6.5103     -0.00000
     11       8.2746      0.00000
     12       8.6816      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8181      1.00000
      2      -3.7905      1.00000
      3      -2.4938      1.00000
      4      -2.4478      1.00000
      5      -0.8145      1.00000
      6       0.0353      1.00000
      7       2.3680      1.00780
      8       2.6308      0.95803
      9       5.2618     -0.00000
     10       5.6590     -0.00000
     11       8.4338      0.00000
     12       9.0003      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8181      1.00000
      2      -3.7905      1.00000
      3      -2.4938      1.00000
      4      -2.4478      1.00000
      5      -0.8145      1.00000
      6       0.0353      1.00000
      7       2.3680      1.00780
      8       2.6308      0.95803
      9       5.2618     -0.00000
     10       5.6590     -0.00000
     11       8.4338      0.00000
     12       9.0235      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8181      1.00000
      2      -3.7905      1.00000
      3      -2.4938      1.00000
      4      -2.4478      1.00000
      5      -0.8145      1.00000
      6       0.0353      1.00000
      7       2.3680      1.00780
      8       2.6308      0.95803
      9       5.2618     -0.00000
     10       5.6590     -0.00000
     11       8.4338      0.00000
     12       9.0048      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4462      1.00000
      2      -9.1003      1.00000
      3      -7.1411      1.00000
      4      -4.3381      1.00000
      5      -1.0376      1.00000
      6       2.8598      0.15561
      7       5.2588     -0.00000
      8       7.2502     -0.00000
      9       7.3882     -0.00000
     10       9.9278      0.00000
     11       9.9586      0.00000
     12      10.8681      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4462      1.00000
      2      -9.1003      1.00000
      3      -7.1411      1.00000
      4      -4.3381      1.00000
      5      -1.0376      1.00000
      6       2.8598      0.15561
      7       5.2588     -0.00000
      8       7.2502     -0.00000
      9       7.3882     -0.00000
     10       9.9278      0.00000
     11       9.9586      0.00000
     12      10.8511      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4462      1.00000
      2      -9.1003      1.00000
      3      -7.1411      1.00000
      4      -4.3381      1.00000
      5      -1.0376      1.00000
      6       2.8598      0.15561
      7       5.2588     -0.00000
      8       7.2502     -0.00000
      9       7.3882     -0.00000
     10       9.9278      0.00000
     11       9.9586      0.00000
     12      10.8623      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2436      1.00000
      2      -7.8931      1.00000
      3      -5.9269      1.00000
      4      -3.1114      1.00000
      5       0.1552      1.00000
      6       3.8736     -0.00000
      7       5.6117     -0.00000
      8       6.4153     -0.00000
      9       6.9404     -0.00000
     10       8.0026     -0.00000
     11       8.3984      0.00000
     12       8.5509      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2436      1.00000
      2      -7.8931      1.00000
      3      -5.9269      1.00000
      4      -3.1114      1.00000
      5       0.1552      1.00000
      6       3.8736     -0.00000
      7       5.6117     -0.00000
      8       6.4153     -0.00000
      9       6.9404     -0.00000
     10       8.0026     -0.00000
     11       8.3984      0.00000
     12       8.5509      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2436      1.00000
      2      -7.8931      1.00000
      3      -5.9269      1.00000
      4      -3.1114      1.00000
      5       0.1552      1.00000
      6       3.8736     -0.00000
      7       5.6117     -0.00000
      8       6.4153     -0.00000
      9       6.9404     -0.00000
     10       8.0026     -0.00000
     11       8.3984      0.00000
     12       8.5509      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2436      1.00000
      2      -7.8931      1.00000
      3      -5.9269      1.00000
      4      -3.1114      1.00000
      5       0.1552      1.00000
      6       3.8736     -0.00000
      7       5.6117     -0.00000
      8       6.4153     -0.00000
      9       6.9404     -0.00000
     10       8.0026     -0.00000
     11       8.3984      0.00000
     12       8.5509      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2436      1.00000
      2      -7.8931      1.00000
      3      -5.9269      1.00000
      4      -3.1114      1.00000
      5       0.1552      1.00000
      6       3.8736     -0.00000
      7       5.6117     -0.00000
      8       6.4153     -0.00000
      9       6.9404     -0.00000
     10       8.0026     -0.00000
     11       8.3984      0.00000
     12       8.5509      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2436      1.00000
      2      -7.8931      1.00000
      3      -5.9269      1.00000
      4      -3.1114      1.00000
      5       0.1552      1.00000
      6       3.8736     -0.00000
      7       5.6117     -0.00000
      8       6.4153     -0.00000
      9       6.9404     -0.00000
     10       8.0026     -0.00000
     11       8.3984      0.00000
     12       8.5509      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4349      1.00000
      2      -6.0773      1.00000
      3      -4.1065      1.00000
      4      -1.3159      1.00000
      5       1.3622      1.00000
      6       2.1573      1.00006
      7       3.1394     -0.01253
      8       4.8874     -0.00000
      9       5.6271     -0.00000
     10       7.0884     -0.00000
     11       7.4655     -0.00000
     12       8.0180     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4349      1.00000
      2      -6.0773      1.00000
      3      -4.1065      1.00000
      4      -1.3159      1.00000
      5       1.3622      1.00000
      6       2.1573      1.00006
      7       3.1394     -0.01253
      8       4.8874     -0.00000
      9       5.6271     -0.00000
     10       7.0884     -0.00000
     11       7.4655     -0.00000
     12       8.0180     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4349      1.00000
      2      -6.0773      1.00000
      3      -4.1065      1.00000
      4      -1.3159      1.00000
      5       1.3622      1.00000
      6       2.1573      1.00006
      7       3.1394     -0.01253
      8       4.8874     -0.00000
      9       5.6271     -0.00000
     10       7.0884     -0.00000
     11       7.4655     -0.00000
     12       8.0180     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4349      1.00000
      2      -6.0773      1.00000
      3      -4.1065      1.00000
      4      -1.3159      1.00000
      5       1.3622      1.00000
      6       2.1573      1.00006
      7       3.1394     -0.01253
      8       4.8874     -0.00000
      9       5.6271     -0.00000
     10       7.0884     -0.00000
     11       7.4655     -0.00000
     12       8.0180     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4349      1.00000
      2      -6.0773      1.00000
      3      -4.1065      1.00000
      4      -1.3159      1.00000
      5       1.3622      1.00000
      6       2.1573      1.00006
      7       3.1394     -0.01253
      8       4.8874     -0.00000
      9       5.6271     -0.00000
     10       7.0884     -0.00000
     11       7.4655     -0.00000
     12       8.0180     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4349      1.00000
      2      -6.0773      1.00000
      3      -4.1065      1.00000
      4      -1.3159      1.00000
      5       1.3622      1.00000
      6       2.1573      1.00006
      7       3.1394     -0.01253
      8       4.8874     -0.00000
      9       5.6271     -0.00000
     10       7.0884     -0.00000
     11       7.4655     -0.00000
     12       8.0180     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0140      1.00000
      2      -3.6559      1.00000
      3      -2.0055      1.00000
      4      -1.7651      1.00000
      5      -0.6187      1.00000
      6       1.0887      1.00000
      7       1.7293      1.00000
      8       4.1188     -0.00000
      9       4.3554     -0.00000
     10       6.5770     -0.00000
     11       7.0510     -0.00000
     12       7.8211     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0140      1.00000
      2      -3.6559      1.00000
      3      -2.0055      1.00000
      4      -1.7651      1.00000
      5      -0.6187      1.00000
      6       1.0887      1.00000
      7       1.7293      1.00000
      8       4.1188     -0.00000
      9       4.3554     -0.00000
     10       6.5770     -0.00000
     11       7.0510     -0.00000
     12       7.8211     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0140      1.00000
      2      -3.6559      1.00000
      3      -2.0055      1.00000
      4      -1.7651      1.00000
      5      -0.6187      1.00000
      6       1.0887      1.00000
      7       1.7293      1.00000
      8       4.1188     -0.00000
      9       4.3554     -0.00000
     10       6.5770     -0.00000
     11       7.0510     -0.00000
     12       7.8211     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0140      1.00000
      2      -3.6559      1.00000
      3      -2.0055      1.00000
      4      -1.7651      1.00000
      5      -0.6187      1.00000
      6       1.0887      1.00000
      7       1.7293      1.00000
      8       4.1188     -0.00000
      9       4.3554     -0.00000
     10       6.5770     -0.00000
     11       7.0510     -0.00000
     12       7.8211     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0140      1.00000
      2      -3.6559      1.00000
      3      -2.0055      1.00000
      4      -1.7651      1.00000
      5      -0.6187      1.00000
      6       1.0887      1.00000
      7       1.7293      1.00000
      8       4.1188     -0.00000
      9       4.3554     -0.00000
     10       6.5770     -0.00000
     11       7.0510     -0.00000
     12       7.8211     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0140      1.00000
      2      -3.6559      1.00000
      3      -2.0055      1.00000
      4      -1.7651      1.00000
      5      -0.6187      1.00000
      6       1.0887      1.00000
      7       1.7293      1.00000
      8       4.1188     -0.00000
      9       4.3554     -0.00000
     10       6.5770     -0.00000
     11       7.0510     -0.00000
     12       7.8211     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7368      1.00000
      2      -6.3807      1.00000
      3      -4.4091      1.00000
      4      -1.5989      1.00000
      5       1.5702      1.00000
      6       3.9991     -0.00000
      7       4.2543     -0.00000
      8       5.2924     -0.00000
      9       5.5132     -0.00000
     10       6.0014     -0.00000
     11       7.0931     -0.00000
     12       7.3946     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7368      1.00000
      2      -6.3807      1.00000
      3      -4.4091      1.00000
      4      -1.5989      1.00000
      5       1.5702      1.00000
      6       3.9991     -0.00000
      7       4.2543     -0.00000
      8       5.2924     -0.00000
      9       5.5132     -0.00000
     10       6.0014     -0.00000
     11       7.0931     -0.00000
     12       7.3946     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7368      1.00000
      2      -6.3807      1.00000
      3      -4.4091      1.00000
      4      -1.5989      1.00000
      5       1.5702      1.00000
      6       3.9991     -0.00000
      7       4.2543     -0.00000
      8       5.2924     -0.00000
      9       5.5132     -0.00000
     10       6.0014     -0.00000
     11       7.0931     -0.00000
     12       7.3946     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6194      1.00000
      2      -4.2603      1.00000
      3      -2.3042      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9027      1.00000
      7       3.1599     -0.00953
      8       3.6610     -0.00000
      9       4.0131     -0.00000
     10       4.8323     -0.00000
     11       6.3554     -0.00000
     12       6.9023     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6194      1.00000
      2      -4.2603      1.00000
      3      -2.3042      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9027      1.00000
      7       3.1599     -0.00953
      8       3.6610     -0.00000
      9       4.0131     -0.00000
     10       4.8323     -0.00000
     11       6.3554     -0.00000
     12       6.9023     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6194      1.00000
      2      -4.2603      1.00000
      3      -2.3042      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9027      1.00000
      7       3.1599     -0.00953
      8       3.6610     -0.00000
      9       4.0131     -0.00000
     10       4.8323     -0.00000
     11       6.3554     -0.00000
     12       6.9023     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6194      1.00000
      2      -4.2603      1.00000
      3      -2.3042      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9027      1.00000
      7       3.1599     -0.00953
      8       3.6610     -0.00000
      9       4.0131     -0.00000
     10       4.8323     -0.00000
     11       6.3554     -0.00000
     12       6.9023     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6194      1.00000
      2      -4.2603      1.00000
      3      -2.3042      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9027      1.00000
      7       3.1599     -0.00953
      8       3.6610     -0.00000
      9       4.0131     -0.00000
     10       4.8323     -0.00000
     11       6.3554     -0.00000
     12       6.9023     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6194      1.00000
      2      -4.2603      1.00000
      3      -2.3042      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9027      1.00000
      7       3.1599     -0.00953
      8       3.6610     -0.00000
      9       4.0131     -0.00000
     10       4.8323     -0.00000
     11       6.3554     -0.00000
     12       6.9023     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9140      1.00000
      2      -2.8780      1.00000
      3      -1.5945      1.00000
      4      -1.5621      1.00000
      5       0.0447      1.00000
      6       0.9141      1.00000
      7       2.6979      0.79075
      8       2.9807     -0.03019
      9       3.8488     -0.00000
     10       4.7741     -0.00000
     11       6.1569     -0.00000
     12       6.4638     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9140      1.00000
      2      -2.8780      1.00000
      3      -1.5945      1.00000
      4      -1.5621      1.00000
      5       0.0447      1.00000
      6       0.9141      1.00000
      7       2.6979      0.79075
      8       2.9807     -0.03019
      9       3.8488     -0.00000
     10       4.7741     -0.00000
     11       6.1569     -0.00000
     12       6.4638     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9140      1.00000
      2      -2.8780      1.00000
      3      -1.5945      1.00000
      4      -1.5621      1.00000
      5       0.0447      1.00000
      6       0.9141      1.00000
      7       2.6979      0.79075
      8       2.9807     -0.03019
      9       3.8488     -0.00000
     10       4.7741     -0.00000
     11       6.1569     -0.00000
     12       6.4638     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1959      1.00000
      2      -1.8578      1.00000
      3      -0.2338      1.00000
      4      -0.1999      1.00000
      5      -0.0715      1.00000
      6       0.9789      1.00000
      7       1.2737      1.00000
      8       2.4476      1.02271
      9       3.6741     -0.00000
     10       3.8131     -0.00000
     11       5.9629     -0.00000
     12       6.1771     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1959      1.00000
      2      -1.8578      1.00000
      3      -0.2338      1.00000
      4      -0.1999      1.00000
      5      -0.0715      1.00000
      6       0.9789      1.00000
      7       1.2737      1.00000
      8       2.4476      1.02271
      9       3.6741     -0.00000
     10       3.8131     -0.00000
     11       5.9628     -0.00000
     12       6.1777     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1959      1.00000
      2      -1.8578      1.00000
      3      -0.2338      1.00000
      4      -0.1999      1.00000
      5      -0.0715      1.00000
      6       0.9789      1.00000
      7       1.2737      1.00000
      8       2.4476      1.02271
      9       3.6741     -0.00000
     10       3.8131     -0.00000
     11       5.9627     -0.00000
     12       6.1781     -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
  8.085  13.803  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.803  23.557  -0.000  -0.003   0.000   0.000  -0.009   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.404 -62.171   0.000  -0.138   0.000  -0.000  -0.012  -0.000
-62.171  33.205  -0.000   0.065  -0.000   0.000   0.008   0.000
  0.000  -0.000   2.100  -0.000  -0.000  -0.326  -0.000   0.000
 -0.138   0.065  -0.000   1.661   0.000   0.000  -0.255  -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
 -0.012   0.008  -0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.5647: real time    114.4695
    FORNL :  cpu time      0.3455: real time      0.3505
    FORCOR:  cpu time      1.8781: real time      1.8890
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.286E-06 0.146E-06 0.155E+03   0.412E-13 0.248E-13 -.155E+03   0.532E-06 -.204E-06 -.111E+01
   0.188E-05 -.106E-05 0.512E+02   -.140E-12 -.760E-13 -.515E+02   -.279E-05 0.467E-06 0.475E+00
   0.105E-05 0.111E-05 -.528E+02   0.143E-12 0.797E-13 0.530E+02   0.141E-06 -.458E-06 -.202E+00
   -.110E-06 -.319E-05 -.154E+03   -.432E-13 -.237E-13 0.153E+03   -.247E-08 0.321E-05 0.828E+00
 -----------------------------------------------------------------------------------------------
   0.471E-05 -.195E-05 -.662E-02   0.721E-15 0.484E-14 0.284E-13   -.212E-05 0.302E-05 -.952E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.150902
      1.42873      0.82488      2.33311        -0.000002     -0.000001      0.129154
      2.85746      1.64976      4.64921         0.000001      0.000001      0.005331
      0.00000      0.00000      7.04273         0.000000      0.000000      0.016417
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000001     -0.016118


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97630072 eV

  energy  without entropy=      -10.97787491  energy(sigma->0) =      -10.97682545
 
 d Force = 0.4813233E-04[ 0.408E-04, 0.555E-04]  d Energy = 0.4452925E-04 0.360E-05
 d Force = 0.3844661E+00[ 0.384E+00, 0.385E+00]  d Ewald  = 0.3844661E+00-0.127E-08


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


    POTLOK:  cpu time      1.8757: real time      1.8874


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.144E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.8544
 eigenvalue spectrum of G is  4.8544  4.8544


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


    WAVPRE:  cpu time      0.0053: real time      0.0601
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0345: real time      0.0347
    POTLOK:  cpu time      1.8762: real time      1.8884
    EDDIAG:  cpu time    154.5456: real time    155.9513
    CHARGE:  cpu time      0.1550: real time      0.1565
 writing wavefunctions
     LOOP+:  cpu time   1366.2519: real time   1378.7332


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


    POTLOK:  cpu time      0.6431: real time      0.6490
    SETDIJ:  cpu time      1.2258: real time      1.2316
    TRIAL :  cpu time    154.3212: real time    155.7092
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1552: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.3522: real time    157.7542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1295781E-02  (-0.1272667E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020326 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44620364
  -Hartree energ DENC   =      -502.12666466
  -exchange      EXHF   =        26.43389439
  -V(xc)+E(xc)   XCENC  =       -66.91037577
  PAW double counting   =     81795.31782862   -81714.55056167
  entropy T*S    EENTRO =         0.00097898
  eigenvalues    EBANDS =       -34.49580881
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97500145 eV

  energy without entropy =      -10.97598043  energy(sigma->0) =      -10.97532777
  exchange ACFDT corr.  =        -0.00137776  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6488
    SETDIJ:  cpu time      1.2247: real time      1.2304
    TRIAL :  cpu time    154.1240: real time    155.5063
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.1492: real time    157.5447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6239827E-03  (-0.4794118E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020310 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44620364
  -Hartree energ DENC   =      -501.85753159
  -exchange      EXHF   =        26.43187001
  -V(xc)+E(xc)   XCENC  =       -66.91105609
  PAW double counting   =     81796.91013813   -81716.14278362
  entropy T*S    EENTRO =         0.00092284
  eigenvalues    EBANDS =       -34.76287806
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97562543 eV

  energy without entropy =      -10.97654827  energy(sigma->0) =      -10.97593304
  exchange ACFDT corr.  =        -0.00141616  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6487
    SETDIJ:  cpu time      1.2262: real time      1.2317
    TRIAL :  cpu time    154.2873: real time    155.6856
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1548: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.3136: real time    157.7249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3530415E-03  (-0.4239580E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020349 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44620364
  -Hartree energ DENC   =      -501.67529106
  -exchange      EXHF   =        26.43006031
  -V(xc)+E(xc)   XCENC  =       -66.91165462
  PAW double counting   =     81797.40006366   -81716.63268970
  entropy T*S    EENTRO =         0.00093649
  eigenvalues    EBANDS =       -34.94302670
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97597847 eV

  energy without entropy =      -10.97691496  energy(sigma->0) =      -10.97629063
  exchange ACFDT corr.  =        -0.00144703  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2354: real time      1.2410
    TRIAL :  cpu time    154.0900: real time    155.4773
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1536: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time    156.1250: real time    157.5255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2204185E-03  (-0.1522890E-03)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0020406 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44620364
  -Hartree energ DENC   =      -501.69468749
  -exchange      EXHF   =        26.42958290
  -V(xc)+E(xc)   XCENC  =       -66.91181648
  PAW double counting   =     81796.12229568   -81715.35499663
  entropy T*S    EENTRO =         0.00099337
  eigenvalues    EBANDS =       -34.92315016
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97619889 eV

  energy without entropy =      -10.97719226  energy(sigma->0) =      -10.97653001
  exchange ACFDT corr.  =        -0.00144077  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6484
    SETDIJ:  cpu time      1.2345: real time      1.2403
    TRIAL :  cpu time    153.9892: real time    155.3717
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    156.0246: real time    157.4199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1098968E-03  (-0.1020911E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020438 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44620364
  -Hartree energ DENC   =      -501.79221252
  -exchange      EXHF   =        26.43001568
  -V(xc)+E(xc)   XCENC  =       -66.91168095
  PAW double counting   =     81796.50566976   -81715.73841898
  entropy T*S    EENTRO =         0.00102681
  eigenvalues    EBANDS =       -34.82631194
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97630879 eV

  energy without entropy =      -10.97733560  energy(sigma->0) =      -10.97665106
  exchange ACFDT corr.  =        -0.00141149  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6489
    SETDIJ:  cpu time      1.2353: real time      1.2408
    TRIAL :  cpu time    154.1848: real time    155.5737
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.2204: real time    157.6224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4916386E-04  (-0.3942058E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020440 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44620364
  -Hartree energ DENC   =      -501.83921642
  -exchange      EXHF   =        26.43042967
  -V(xc)+E(xc)   XCENC  =       -66.91154328
  PAW double counting   =     81802.46882783   -81721.70165251
  entropy T*S    EENTRO =         0.00101860
  eigenvalues    EBANDS =       -34.77986686
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97635795 eV

  energy without entropy =      -10.97737655  energy(sigma->0) =      -10.97669748
  exchange ACFDT corr.  =        -0.00139442  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2344: real time      1.2399
    TRIAL :  cpu time    154.3506: real time    155.7409
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1546: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    156.3846: real time    157.7877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2978543E-04  (-0.2799906E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020417 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44620364
  -Hartree energ DENC   =      -501.82121869
  -exchange      EXHF   =        26.43046485
  -V(xc)+E(xc)   XCENC  =       -66.91152070
  PAW double counting   =     81811.97000450   -81731.20280397
  entropy T*S    EENTRO =         0.00100273
  eigenvalues    EBANDS =       -34.79796911
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97638774 eV

  energy without entropy =      -10.97739047  energy(sigma->0) =      -10.97672198
  exchange ACFDT corr.  =        -0.00139919  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6483
    SETDIJ:  cpu time      1.2337: real time      1.2395
    TRIAL :  cpu time    154.2655: real time    155.6446
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1545: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    156.2991: real time    157.6912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1396189E-04  (-0.1289133E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020380 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44620364
  -Hartree energ DENC   =      -501.79343272
  -exchange      EXHF   =        26.43035166
  -V(xc)+E(xc)   XCENC  =       -66.91154657
  PAW double counting   =     81822.08480933   -81741.31761820
  entropy T*S    EENTRO =         0.00100342
  eigenvalues    EBANDS =       -34.82560472
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97640170 eV

  energy without entropy =      -10.97740512  energy(sigma->0) =      -10.97673617
  exchange ACFDT corr.  =        -0.00140800  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6486
    SETDIJ:  cpu time      1.2321: real time      1.2380
    TRIAL :  cpu time    153.9042: real time    155.2987
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1544: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    155.9367: real time    157.3445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055276E-04  (-0.1030052E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020341 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44620364
  -Hartree energ DENC   =      -501.79127496
  -exchange      EXHF   =        26.43031476
  -V(xc)+E(xc)   XCENC  =       -66.91155273
  PAW double counting   =     81830.75635590   -81749.98914876
  entropy T*S    EENTRO =         0.00101202
  eigenvalues    EBANDS =       -34.82774667
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97641225 eV

  energy without entropy =      -10.97742427  energy(sigma->0) =      -10.97674959
  exchange ACFDT corr.  =        -0.00140815  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6486
    SETDIJ:  cpu time      1.2319: real time      1.2375
    TRIAL :  cpu time    154.2648: real time    155.6555
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.3951: real time    155.7925
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    310.6924: real time    313.4933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6174145E-05  (-0.4734147E-05)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0020305 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.44620364
  -Hartree energ DENC   =      -501.80384150
  -exchange      EXHF   =        26.43028185
  -V(xc)+E(xc)   XCENC  =       -66.91154828
  PAW double counting   =     81837.92201496   -81757.15480520
  entropy T*S    EENTRO =         0.00101470
  eigenvalues    EBANDS =       -34.81520618
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97641842 eV

  energy without entropy =      -10.97743313  energy(sigma->0) =      -10.97675666
  exchange ACFDT corr.  =        -0.00140415  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0481


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4613       2 -70.3830       3 -70.4029       4 -70.5025
 
 
 
 E-fermi :   2.7672     XC(G=0):  -4.7901     alpha+bet : -8.1680

 Fermi energy:         2.7672101878

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3415      1.00000
      2     -10.0014      1.00000
      3      -8.0496      1.00000
      4      -5.2723      1.00000
      5      -1.9494      1.00000
      6       1.9678      1.00000
      7       4.4969     -0.00000
      8       6.5215     -0.00000
      9       6.6816     -0.00000
     10      10.8175      0.00000
     11      10.8522      0.00000
     12      15.5647      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0413      1.00000
      2      -9.7001      1.00000
      3      -7.7462      1.00000
      4      -4.9630      1.00000
      5      -1.6456      1.00000
      6       2.2691      1.00125
      7       4.7536     -0.00000
      8       6.7709     -0.00000
      9       6.9256     -0.00000
     10      10.9587      0.00000
     11      11.0677      0.00000
     12      11.9874      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0413      1.00000
      2      -9.7001      1.00000
      3      -7.7462      1.00000
      4      -4.9630      1.00000
      5      -1.6456      1.00000
      6       2.2691      1.00125
      7       4.7536     -0.00000
      8       6.7709     -0.00000
      9       6.9256     -0.00000
     10      10.9587      0.00000
     11      11.0677      0.00000
     12      11.9874      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0413      1.00000
      2      -9.7001      1.00000
      3      -7.7462      1.00000
      4      -4.9630      1.00000
      5      -1.6456      1.00000
      6       2.2691      1.00125
      7       4.7536     -0.00000
      8       6.7709     -0.00000
      9       6.9256     -0.00000
     10      10.9587      0.00000
     11      11.0677      0.00000
     12      11.9874      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1400      1.00000
      2      -8.7956      1.00000
      3      -6.8360      1.00000
      4      -4.0386      1.00000
      5      -0.7403      1.00000
      6       3.1198     -0.01560
      7       5.4891     -0.00000
      8       7.2235     -0.00000
      9       7.5762     -0.00000
     10       8.1012     -0.00000
     11       8.7802      0.00000
     12      10.4229      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1400      1.00000
      2      -8.7956      1.00000
      3      -6.8360      1.00000
      4      -4.0386      1.00000
      5      -0.7403      1.00000
      6       3.1198     -0.01560
      7       5.4891     -0.00000
      8       7.2235     -0.00000
      9       7.5762     -0.00000
     10       8.1012     -0.00000
     11       8.7802      0.00000
     12      10.4229      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1400      1.00000
      2      -8.7956      1.00000
      3      -6.8360      1.00000
      4      -4.0386      1.00000
      5      -0.7403      1.00000
      6       3.1198     -0.01560
      7       5.4891     -0.00000
      8       7.2235     -0.00000
      9       7.5762     -0.00000
     10       8.1012     -0.00000
     11       8.7802      0.00000
     12      10.4229      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6356      1.00000
      2      -7.2850      1.00000
      3      -5.3177      1.00000
      4      -2.5127      1.00000
      5       0.7195      1.00000
      6       3.2771     -0.00092
      7       4.5148     -0.00000
      8       5.0108     -0.00000
      9       6.4583     -0.00000
     10       6.9377     -0.00000
     11       8.7028      0.00000
     12       8.9681      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6356      1.00000
      2      -7.2850      1.00000
      3      -5.3177      1.00000
      4      -2.5127      1.00000
      5       0.7195      1.00000
      6       3.2771     -0.00092
      7       4.5148     -0.00000
      8       5.0108     -0.00000
      9       6.4583     -0.00000
     10       6.9377     -0.00000
     11       8.7027      0.00000
     12       8.9979      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6356      1.00000
      2      -7.2850      1.00000
      3      -5.3177      1.00000
      4      -2.5127      1.00000
      5       0.7194      1.00000
      6       3.2771     -0.00092
      7       4.5148     -0.00000
      8       5.0108     -0.00000
      9       6.4583     -0.00000
     10       6.9377     -0.00000
     11       8.7025      0.00000
     12       8.9915      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5221      1.00000
      2      -5.1639      1.00000
      3      -3.2023      1.00000
      4      -0.7589      1.00000
      5      -0.2207      1.00000
      6       1.0724      1.00000
      7       2.8586      0.15418
      8       3.0715     -0.02652
      9       5.5298     -0.00000
     10       6.4995     -0.00000
     11       8.2713      0.00000
     12       8.7180      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5221      1.00000
      2      -5.1639      1.00000
      3      -3.2023      1.00000
      4      -0.7589      1.00000
      5      -0.2207      1.00000
      6       1.0724      1.00000
      7       2.8586      0.15419
      8       3.0715     -0.02652
      9       5.5298     -0.00000
     10       6.4995     -0.00000
     11       8.2713      0.00000
     12       9.2354      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5221      1.00000
      2      -5.1639      1.00000
      3      -3.2023      1.00000
      4      -0.7589      1.00000
      5      -0.2207      1.00000
      6       1.0724      1.00000
      7       2.8586      0.15417
      8       3.0715     -0.02652
      9       5.5298     -0.00000
     10       6.4995     -0.00000
     11       8.2712      0.00000
     12       8.6810      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8121      1.00000
      2      -3.7838      1.00000
      3      -2.4915      1.00000
      4      -2.4427      1.00000
      5      -0.8117      1.00000
      6       0.0369      1.00000
      7       2.3622      1.00739
      8       2.6225      0.96623
      9       5.2605     -0.00000
     10       5.6552     -0.00000
     11       8.4235      0.00000
     12       9.3337      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8121      1.00000
      2      -3.7838      1.00000
      3      -2.4915      1.00000
      4      -2.4427      1.00000
      5      -0.8117      1.00000
      6       0.0369      1.00000
      7       2.3622      1.00739
      8       2.6225      0.96623
      9       5.2605     -0.00000
     10       5.6552     -0.00000
     11       8.4235      0.00000
     12       9.0289      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8121      1.00000
      2      -3.7838      1.00000
      3      -2.4915      1.00000
      4      -2.4427      1.00000
      5      -0.8117      1.00000
      6       0.0369      1.00000
      7       2.3622      1.00739
      8       2.6225      0.96623
      9       5.2605     -0.00000
     10       5.6552     -0.00000
     11       8.4235      0.00000
     12       8.9984      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4405      1.00000
      2      -9.0972      1.00000
      3      -7.1395      1.00000
      4      -4.3461      1.00000
      5      -1.0409      1.00000
      6       2.8465      0.18693
      7       5.2557     -0.00000
      8       7.2497     -0.00000
      9       7.3843     -0.00000
     10       9.9314      0.00000
     11       9.9650      0.00000
     12      10.8853      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4405      1.00000
      2      -9.0972      1.00000
      3      -7.1395      1.00000
      4      -4.3461      1.00000
      5      -1.0409      1.00000
      6       2.8465      0.18693
      7       5.2557     -0.00000
      8       7.2497     -0.00000
      9       7.3843     -0.00000
     10       9.9314      0.00000
     11       9.9650      0.00000
     12      10.8809      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4405      1.00000
      2      -9.0972      1.00000
      3      -7.1395      1.00000
      4      -4.3461      1.00000
      5      -1.0409      1.00000
      6       2.8465      0.18693
      7       5.2557     -0.00000
      8       7.2497     -0.00000
      9       7.3843     -0.00000
     10       9.9314      0.00000
     11       9.9650      0.00000
     12      10.8839      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2378      1.00000
      2      -7.8899      1.00000
      3      -5.9251      1.00000
      4      -3.1190      1.00000
      5       0.1524      1.00000
      6       3.8635     -0.00000
      7       5.6145     -0.00000
      8       6.4146     -0.00000
      9       6.9428     -0.00000
     10       8.0051     -0.00000
     11       8.3977      0.00000
     12       8.5526      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2378      1.00000
      2      -7.8899      1.00000
      3      -5.9251      1.00000
      4      -3.1190      1.00000
      5       0.1524      1.00000
      6       3.8635     -0.00000
      7       5.6145     -0.00000
      8       6.4146     -0.00000
      9       6.9428     -0.00000
     10       8.0051     -0.00000
     11       8.3977      0.00000
     12       8.5526      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2378      1.00000
      2      -7.8899      1.00000
      3      -5.9251      1.00000
      4      -3.1190      1.00000
      5       0.1524      1.00000
      6       3.8635     -0.00000
      7       5.6145     -0.00000
      8       6.4146     -0.00000
      9       6.9428     -0.00000
     10       8.0051     -0.00000
     11       8.3977      0.00000
     12       8.5526      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2378      1.00000
      2      -7.8899      1.00000
      3      -5.9251      1.00000
      4      -3.1190      1.00000
      5       0.1524      1.00000
      6       3.8635     -0.00000
      7       5.6145     -0.00000
      8       6.4146     -0.00000
      9       6.9428     -0.00000
     10       8.0051     -0.00000
     11       8.3977      0.00000
     12       8.5526      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2378      1.00000
      2      -7.8899      1.00000
      3      -5.9251      1.00000
      4      -3.1190      1.00000
      5       0.1524      1.00000
      6       3.8635     -0.00000
      7       5.6145     -0.00000
      8       6.4146     -0.00000
      9       6.9428     -0.00000
     10       8.0051     -0.00000
     11       8.3977      0.00000
     12       8.5526      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2378      1.00000
      2      -7.8899      1.00000
      3      -5.9251      1.00000
      4      -3.1190      1.00000
      5       0.1524      1.00000
      6       3.8635     -0.00000
      7       5.6145     -0.00000
      8       6.4146     -0.00000
      9       6.9428     -0.00000
     10       8.0051     -0.00000
     11       8.3977      0.00000
     12       8.5526      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4289      1.00000
      2      -6.0740      1.00000
      3      -4.1044      1.00000
      4      -1.3228      1.00000
      5       1.3660      1.00000
      6       2.1580      1.00007
      7       3.1419     -0.01170
      8       4.8898     -0.00000
      9       5.6181     -0.00000
     10       7.0889     -0.00000
     11       7.4622     -0.00000
     12       8.0168     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4289      1.00000
      2      -6.0740      1.00000
      3      -4.1044      1.00000
      4      -1.3228      1.00000
      5       1.3660      1.00000
      6       2.1580      1.00007
      7       3.1419     -0.01170
      8       4.8898     -0.00000
      9       5.6181     -0.00000
     10       7.0889     -0.00000
     11       7.4622     -0.00000
     12       8.0168     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4289      1.00000
      2      -6.0740      1.00000
      3      -4.1044      1.00000
      4      -1.3228      1.00000
      5       1.3660      1.00000
      6       2.1580      1.00007
      7       3.1419     -0.01170
      8       4.8898     -0.00000
      9       5.6181     -0.00000
     10       7.0889     -0.00000
     11       7.4622     -0.00000
     12       8.0168     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4289      1.00000
      2      -6.0740      1.00000
      3      -4.1044      1.00000
      4      -1.3228      1.00000
      5       1.3660      1.00000
      6       2.1580      1.00007
      7       3.1419     -0.01170
      8       4.8898     -0.00000
      9       5.6181     -0.00000
     10       7.0889     -0.00000
     11       7.4622     -0.00000
     12       8.0168     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4289      1.00000
      2      -6.0740      1.00000
      3      -4.1044      1.00000
      4      -1.3228      1.00000
      5       1.3660      1.00000
      6       2.1580      1.00007
      7       3.1419     -0.01170
      8       4.8898     -0.00000
      9       5.6181     -0.00000
     10       7.0889     -0.00000
     11       7.4622     -0.00000
     12       8.0168     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4289      1.00000
      2      -6.0740      1.00000
      3      -4.1044      1.00000
      4      -1.3228      1.00000
      5       1.3660      1.00000
      6       2.1580      1.00007
      7       3.1419     -0.01170
      8       4.8898     -0.00000
      9       5.6181     -0.00000
     10       7.0889     -0.00000
     11       7.4622     -0.00000
     12       8.0168     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0077      1.00000
      2      -3.6523      1.00000
      3      -1.9992      1.00000
      4      -1.7619      1.00000
      5      -0.6159      1.00000
      6       1.0862      1.00000
      7       1.7274      1.00000
      8       4.1137     -0.00000
      9       4.3518     -0.00000
     10       6.5817     -0.00000
     11       7.0481     -0.00000
     12       7.8181     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0077      1.00000
      2      -3.6523      1.00000
      3      -1.9992      1.00000
      4      -1.7619      1.00000
      5      -0.6159      1.00000
      6       1.0862      1.00000
      7       1.7274      1.00000
      8       4.1137     -0.00000
      9       4.3518     -0.00000
     10       6.5817     -0.00000
     11       7.0481     -0.00000
     12       7.8181     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0077      1.00000
      2      -3.6523      1.00000
      3      -1.9992      1.00000
      4      -1.7619      1.00000
      5      -0.6159      1.00000
      6       1.0862      1.00000
      7       1.7274      1.00000
      8       4.1137     -0.00000
      9       4.3518     -0.00000
     10       6.5817     -0.00000
     11       7.0481     -0.00000
     12       7.8181     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0077      1.00000
      2      -3.6523      1.00000
      3      -1.9992      1.00000
      4      -1.7619      1.00000
      5      -0.6159      1.00000
      6       1.0862      1.00000
      7       1.7274      1.00000
      8       4.1137     -0.00000
      9       4.3518     -0.00000
     10       6.5817     -0.00000
     11       7.0481     -0.00000
     12       7.8181     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0077      1.00000
      2      -3.6523      1.00000
      3      -1.9992      1.00000
      4      -1.7619      1.00000
      5      -0.6159      1.00000
      6       1.0862      1.00000
      7       1.7274      1.00000
      8       4.1137     -0.00000
      9       4.3518     -0.00000
     10       6.5817     -0.00000
     11       7.0481     -0.00000
     12       7.8181     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0077      1.00000
      2      -3.6523      1.00000
      3      -1.9992      1.00000
      4      -1.7619      1.00000
      5      -0.6159      1.00000
      6       1.0862      1.00000
      7       1.7274      1.00000
      8       4.1137     -0.00000
      9       4.3518     -0.00000
     10       6.5817     -0.00000
     11       7.0481     -0.00000
     12       7.8181     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7307      1.00000
      2      -6.3774      1.00000
      3      -4.4070      1.00000
      4      -1.6061      1.00000
      5       1.5683      1.00000
      6       4.0037     -0.00000
      7       4.2598     -0.00000
      8       5.2930     -0.00000
      9       5.5159     -0.00000
     10       5.9964     -0.00000
     11       7.0941     -0.00000
     12       7.3937     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7307      1.00000
      2      -6.3774      1.00000
      3      -4.4070      1.00000
      4      -1.6061      1.00000
      5       1.5683      1.00000
      6       4.0037     -0.00000
      7       4.2598     -0.00000
      8       5.2930     -0.00000
      9       5.5159     -0.00000
     10       5.9964     -0.00000
     11       7.0941     -0.00000
     12       7.3937     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7307      1.00000
      2      -6.3774      1.00000
      3      -4.4070      1.00000
      4      -1.6061      1.00000
      5       1.5683      1.00000
      6       4.0037     -0.00000
      7       4.2598     -0.00000
      8       5.2930     -0.00000
      9       5.5159     -0.00000
     10       5.9964     -0.00000
     11       7.0941     -0.00000
     12       7.3937     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6130      1.00000
      2      -4.2567      1.00000
      3      -2.3017      1.00000
      4       0.1094      1.00000
      5       0.6610      1.00000
      6       1.9054      1.00000
      7       3.1646     -0.00834
      8       3.6649     -0.00000
      9       4.0120     -0.00000
     10       4.8344     -0.00000
     11       6.3531     -0.00000
     12       6.8999     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6130      1.00000
      2      -4.2567      1.00000
      3      -2.3017      1.00000
      4       0.1094      1.00000
      5       0.6610      1.00000
      6       1.9054      1.00000
      7       3.1646     -0.00835
      8       3.6649     -0.00000
      9       4.0120     -0.00000
     10       4.8344     -0.00000
     11       6.3531     -0.00000
     12       6.8999     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6130      1.00000
      2      -4.2567      1.00000
      3      -2.3017      1.00000
      4       0.1094      1.00000
      5       0.6610      1.00000
      6       1.9054      1.00000
      7       3.1646     -0.00834
      8       3.6649     -0.00000
      9       4.0120     -0.00000
     10       4.8344     -0.00000
     11       6.3531     -0.00000
     12       6.8999     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6130      1.00000
      2      -4.2567      1.00000
      3      -2.3017      1.00000
      4       0.1094      1.00000
      5       0.6610      1.00000
      6       1.9054      1.00000
      7       3.1646     -0.00834
      8       3.6649     -0.00000
      9       4.0120     -0.00000
     10       4.8344     -0.00000
     11       6.3531     -0.00000
     12       6.8999     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6130      1.00000
      2      -4.2567      1.00000
      3      -2.3017      1.00000
      4       0.1094      1.00000
      5       0.6610      1.00000
      6       1.9054      1.00000
      7       3.1646     -0.00834
      8       3.6649     -0.00000
      9       4.0120     -0.00000
     10       4.8344     -0.00000
     11       6.3531     -0.00000
     12       6.8999     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6130      1.00000
      2      -4.2567      1.00000
      3      -2.3017      1.00000
      4       0.1094      1.00000
      5       0.6610      1.00000
      6       1.9054      1.00000
      7       3.1646     -0.00834
      8       3.6649     -0.00000
      9       4.0120     -0.00000
     10       4.8344     -0.00000
     11       6.3531     -0.00000
     12       6.8999     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9075      1.00000
      2      -2.8708      1.00000
      3      -1.5929      1.00000
      4      -1.5560      1.00000
      5       0.0478      1.00000
      6       0.9158      1.00000
      7       2.7021      0.76022
      8       2.9777     -0.02991
      9       3.8438     -0.00000
     10       4.7750     -0.00000
     11       6.1559     -0.00000
     12       6.4651     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9075      1.00000
      2      -2.8708      1.00000
      3      -1.5929      1.00000
      4      -1.5560      1.00000
      5       0.0478      1.00000
      6       0.9158      1.00000
      7       2.7021      0.76021
      8       2.9777     -0.02990
      9       3.8438     -0.00000
     10       4.7750     -0.00000
     11       6.1559     -0.00000
     12       6.4651     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9075      1.00000
      2      -2.8708      1.00000
      3      -1.5929      1.00000
      4      -1.5560      1.00000
      5       0.0478      1.00000
      6       0.9158      1.00000
      7       2.7021      0.76022
      8       2.9777     -0.02991
      9       3.8438     -0.00000
     10       4.7750     -0.00000
     11       6.1560     -0.00000
     12       6.4651     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1889      1.00000
      2      -1.8540      1.00000
      3      -0.2268      1.00000
      4      -0.1927      1.00000
      5      -0.0669      1.00000
      6       0.9821      1.00000
      7       1.2767      1.00000
      8       2.4488      1.02350
      9       3.6692     -0.00000
     10       3.8142     -0.00000
     11       5.9570     -0.00000
     12       6.1674     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1889      1.00000
      2      -1.8540      1.00000
      3      -0.2268      1.00000
      4      -0.1927      1.00000
      5      -0.0669      1.00000
      6       0.9821      1.00000
      7       1.2767      1.00000
      8       2.4488      1.02350
      9       3.6692     -0.00000
     10       3.8142     -0.00000
     11       5.9562     -0.00000
     12       6.1597     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1889      1.00000
      2      -1.8540      1.00000
      3      -0.2268      1.00000
      4      -0.1927      1.00000
      5      -0.0669      1.00000
      6       0.9821      1.00000
      7       1.2767      1.00000
      8       2.4488      1.02350
      9       3.6692     -0.00000
     10       3.8142     -0.00000
     11       5.9556     -0.00000
     12       6.1674     -0.00000
 Fermi energy:         2.7672101878

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3415      1.00000
      2     -10.0014      1.00000
      3      -8.0496      1.00000
      4      -5.2723      1.00000
      5      -1.9494      1.00000
      6       1.9678      1.00000
      7       4.4969     -0.00000
      8       6.5215     -0.00000
      9       6.6816     -0.00000
     10      10.8175      0.00000
     11      10.8522      0.00000
     12      15.5936      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0413      1.00000
      2      -9.7001      1.00000
      3      -7.7462      1.00000
      4      -4.9630      1.00000
      5      -1.6456      1.00000
      6       2.2691      1.00125
      7       4.7536     -0.00000
      8       6.7709     -0.00000
      9       6.9256     -0.00000
     10      10.9587      0.00000
     11      11.0677      0.00000
     12      11.9874      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0413      1.00000
      2      -9.7001      1.00000
      3      -7.7462      1.00000
      4      -4.9630      1.00000
      5      -1.6456      1.00000
      6       2.2691      1.00125
      7       4.7536     -0.00000
      8       6.7709     -0.00000
      9       6.9256     -0.00000
     10      10.9587      0.00000
     11      11.0677      0.00000
     12      11.9874      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0413      1.00000
      2      -9.7001      1.00000
      3      -7.7462      1.00000
      4      -4.9630      1.00000
      5      -1.6456      1.00000
      6       2.2691      1.00125
      7       4.7536     -0.00000
      8       6.7709     -0.00000
      9       6.9256     -0.00000
     10      10.9587      0.00000
     11      11.0677      0.00000
     12      11.9874      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1400      1.00000
      2      -8.7956      1.00000
      3      -6.8360      1.00000
      4      -4.0386      1.00000
      5      -0.7403      1.00000
      6       3.1198     -0.01560
      7       5.4891     -0.00000
      8       7.2235     -0.00000
      9       7.5762     -0.00000
     10       8.1012     -0.00000
     11       8.7802      0.00000
     12      10.4229      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1400      1.00000
      2      -8.7956      1.00000
      3      -6.8360      1.00000
      4      -4.0386      1.00000
      5      -0.7403      1.00000
      6       3.1198     -0.01560
      7       5.4891     -0.00000
      8       7.2235     -0.00000
      9       7.5762     -0.00000
     10       8.1012     -0.00000
     11       8.7802      0.00000
     12      10.4229      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1400      1.00000
      2      -8.7956      1.00000
      3      -6.8360      1.00000
      4      -4.0386      1.00000
      5      -0.7403      1.00000
      6       3.1198     -0.01560
      7       5.4891     -0.00000
      8       7.2235     -0.00000
      9       7.5762     -0.00000
     10       8.1012     -0.00000
     11       8.7802      0.00000
     12      10.4229      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6356      1.00000
      2      -7.2850      1.00000
      3      -5.3177      1.00000
      4      -2.5127      1.00000
      5       0.7194      1.00000
      6       3.2771     -0.00092
      7       4.5148     -0.00000
      8       5.0108     -0.00000
      9       6.4583     -0.00000
     10       6.9377     -0.00000
     11       8.7031      0.00000
     12       9.0563      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6356      1.00000
      2      -7.2850      1.00000
      3      -5.3177      1.00000
      4      -2.5127      1.00000
      5       0.7194      1.00000
      6       3.2771     -0.00092
      7       4.5148     -0.00000
      8       5.0108     -0.00000
      9       6.4583     -0.00000
     10       6.9377     -0.00000
     11       8.7028      0.00000
     12       9.0563      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6356      1.00000
      2      -7.2850      1.00000
      3      -5.3177      1.00000
      4      -2.5127      1.00000
      5       0.7194      1.00000
      6       3.2771     -0.00092
      7       4.5148     -0.00000
      8       5.0108     -0.00000
      9       6.4583     -0.00000
     10       6.9377     -0.00000
     11       8.7028      0.00000
     12       9.0456      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5221      1.00000
      2      -5.1639      1.00000
      3      -3.2023      1.00000
      4      -0.7589      1.00000
      5      -0.2207      1.00000
      6       1.0725      1.00000
      7       2.8586      0.15418
      8       3.0715     -0.02652
      9       5.5298     -0.00000
     10       6.4995     -0.00000
     11       8.2712      0.00000
     12       8.6808      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5221      1.00000
      2      -5.1639      1.00000
      3      -3.2023      1.00000
      4      -0.7589      1.00000
      5      -0.2207      1.00000
      6       1.0725      1.00000
      7       2.8586      0.15419
      8       3.0715     -0.02652
      9       5.5298     -0.00000
     10       6.4995     -0.00000
     11       8.2712      0.00000
     12       8.6809      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5221      1.00000
      2      -5.1639      1.00000
      3      -3.2023      1.00000
      4      -0.7589      1.00000
      5      -0.2207      1.00000
      6       1.0725      1.00000
      7       2.8586      0.15419
      8       3.0715     -0.02652
      9       5.5298     -0.00000
     10       6.4995     -0.00000
     11       8.2712      0.00000
     12       8.6808      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8121      1.00000
      2      -3.7838      1.00000
      3      -2.4915      1.00000
      4      -2.4427      1.00000
      5      -0.8117      1.00000
      6       0.0369      1.00000
      7       2.3622      1.00740
      8       2.6225      0.96622
      9       5.2605     -0.00000
     10       5.6552     -0.00000
     11       8.4235      0.00000
     12       8.9954      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8121      1.00000
      2      -3.7838      1.00000
      3      -2.4915      1.00000
      4      -2.4427      1.00000
      5      -0.8117      1.00000
      6       0.0369      1.00000
      7       2.3622      1.00739
      8       2.6225      0.96622
      9       5.2605     -0.00000
     10       5.6552     -0.00000
     11       8.4235      0.00000
     12       9.0052      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8121      1.00000
      2      -3.7838      1.00000
      3      -2.4915      1.00000
      4      -2.4427      1.00000
      5      -0.8117      1.00000
      6       0.0369      1.00000
      7       2.3622      1.00739
      8       2.6225      0.96622
      9       5.2605     -0.00000
     10       5.6552     -0.00000
     11       8.4235      0.00000
     12       8.9977      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4405      1.00000
      2      -9.0972      1.00000
      3      -7.1395      1.00000
      4      -4.3461      1.00000
      5      -1.0409      1.00000
      6       2.8465      0.18693
      7       5.2557     -0.00000
      8       7.2497     -0.00000
      9       7.3843     -0.00000
     10       9.9315      0.00000
     11       9.9650      0.00000
     12      10.8694      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4405      1.00000
      2      -9.0972      1.00000
      3      -7.1395      1.00000
      4      -4.3461      1.00000
      5      -1.0409      1.00000
      6       2.8465      0.18693
      7       5.2557     -0.00000
      8       7.2497     -0.00000
      9       7.3843     -0.00000
     10       9.9314      0.00000
     11       9.9650      0.00000
     12      10.8513      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4405      1.00000
      2      -9.0972      1.00000
      3      -7.1395      1.00000
      4      -4.3461      1.00000
      5      -1.0409      1.00000
      6       2.8465      0.18693
      7       5.2557     -0.00000
      8       7.2497     -0.00000
      9       7.3843     -0.00000
     10       9.9315      0.00000
     11       9.9650      0.00000
     12      10.8635      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2378      1.00000
      2      -7.8899      1.00000
      3      -5.9251      1.00000
      4      -3.1190      1.00000
      5       0.1524      1.00000
      6       3.8635     -0.00000
      7       5.6145     -0.00000
      8       6.4146     -0.00000
      9       6.9428     -0.00000
     10       8.0051     -0.00000
     11       8.3978      0.00000
     12       8.5527      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2378      1.00000
      2      -7.8899      1.00000
      3      -5.9251      1.00000
      4      -3.1190      1.00000
      5       0.1524      1.00000
      6       3.8635     -0.00000
      7       5.6145     -0.00000
      8       6.4146     -0.00000
      9       6.9428     -0.00000
     10       8.0051     -0.00000
     11       8.3978      0.00000
     12       8.5527      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2378      1.00000
      2      -7.8899      1.00000
      3      -5.9251      1.00000
      4      -3.1190      1.00000
      5       0.1524      1.00000
      6       3.8635     -0.00000
      7       5.6145     -0.00000
      8       6.4146     -0.00000
      9       6.9428     -0.00000
     10       8.0051     -0.00000
     11       8.3978      0.00000
     12       8.5527      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2378      1.00000
      2      -7.8899      1.00000
      3      -5.9251      1.00000
      4      -3.1190      1.00000
      5       0.1524      1.00000
      6       3.8635     -0.00000
      7       5.6145     -0.00000
      8       6.4146     -0.00000
      9       6.9428     -0.00000
     10       8.0051     -0.00000
     11       8.3978      0.00000
     12       8.5527      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2378      1.00000
      2      -7.8899      1.00000
      3      -5.9251      1.00000
      4      -3.1190      1.00000
      5       0.1524      1.00000
      6       3.8635     -0.00000
      7       5.6145     -0.00000
      8       6.4146     -0.00000
      9       6.9428     -0.00000
     10       8.0051     -0.00000
     11       8.3978      0.00000
     12       8.5527      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2378      1.00000
      2      -7.8899      1.00000
      3      -5.9251      1.00000
      4      -3.1190      1.00000
      5       0.1524      1.00000
      6       3.8635     -0.00000
      7       5.6145     -0.00000
      8       6.4146     -0.00000
      9       6.9428     -0.00000
     10       8.0051     -0.00000
     11       8.3978      0.00000
     12       8.5527      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4289      1.00000
      2      -6.0740      1.00000
      3      -4.1044      1.00000
      4      -1.3228      1.00000
      5       1.3660      1.00000
      6       2.1580      1.00007
      7       3.1419     -0.01170
      8       4.8898     -0.00000
      9       5.6181     -0.00000
     10       7.0889     -0.00000
     11       7.4622     -0.00000
     12       8.0168     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4289      1.00000
      2      -6.0740      1.00000
      3      -4.1044      1.00000
      4      -1.3228      1.00000
      5       1.3660      1.00000
      6       2.1580      1.00007
      7       3.1419     -0.01170
      8       4.8898     -0.00000
      9       5.6181     -0.00000
     10       7.0889     -0.00000
     11       7.4622     -0.00000
     12       8.0168     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4289      1.00000
      2      -6.0740      1.00000
      3      -4.1044      1.00000
      4      -1.3228      1.00000
      5       1.3660      1.00000
      6       2.1580      1.00007
      7       3.1419     -0.01170
      8       4.8898     -0.00000
      9       5.6181     -0.00000
     10       7.0889     -0.00000
     11       7.4622     -0.00000
     12       8.0168     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4289      1.00000
      2      -6.0740      1.00000
      3      -4.1044      1.00000
      4      -1.3228      1.00000
      5       1.3660      1.00000
      6       2.1580      1.00007
      7       3.1419     -0.01170
      8       4.8898     -0.00000
      9       5.6181     -0.00000
     10       7.0889     -0.00000
     11       7.4622     -0.00000
     12       8.0168     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4289      1.00000
      2      -6.0740      1.00000
      3      -4.1044      1.00000
      4      -1.3228      1.00000
      5       1.3660      1.00000
      6       2.1580      1.00007
      7       3.1419     -0.01170
      8       4.8898     -0.00000
      9       5.6181     -0.00000
     10       7.0889     -0.00000
     11       7.4622     -0.00000
     12       8.0168     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4289      1.00000
      2      -6.0740      1.00000
      3      -4.1044      1.00000
      4      -1.3228      1.00000
      5       1.3660      1.00000
      6       2.1580      1.00007
      7       3.1419     -0.01170
      8       4.8898     -0.00000
      9       5.6181     -0.00000
     10       7.0889     -0.00000
     11       7.4622     -0.00000
     12       8.0168     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0077      1.00000
      2      -3.6523      1.00000
      3      -1.9992      1.00000
      4      -1.7619      1.00000
      5      -0.6159      1.00000
      6       1.0862      1.00000
      7       1.7274      1.00000
      8       4.1137     -0.00000
      9       4.3518     -0.00000
     10       6.5817     -0.00000
     11       7.0481     -0.00000
     12       7.8181     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0077      1.00000
      2      -3.6523      1.00000
      3      -1.9992      1.00000
      4      -1.7619      1.00000
      5      -0.6159      1.00000
      6       1.0862      1.00000
      7       1.7274      1.00000
      8       4.1137     -0.00000
      9       4.3518     -0.00000
     10       6.5817     -0.00000
     11       7.0481     -0.00000
     12       7.8181     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0077      1.00000
      2      -3.6523      1.00000
      3      -1.9992      1.00000
      4      -1.7619      1.00000
      5      -0.6159      1.00000
      6       1.0862      1.00000
      7       1.7274      1.00000
      8       4.1137     -0.00000
      9       4.3518     -0.00000
     10       6.5817     -0.00000
     11       7.0481     -0.00000
     12       7.8181     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0077      1.00000
      2      -3.6523      1.00000
      3      -1.9992      1.00000
      4      -1.7619      1.00000
      5      -0.6159      1.00000
      6       1.0862      1.00000
      7       1.7274      1.00000
      8       4.1137     -0.00000
      9       4.3518     -0.00000
     10       6.5817     -0.00000
     11       7.0481     -0.00000
     12       7.8181     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0077      1.00000
      2      -3.6523      1.00000
      3      -1.9992      1.00000
      4      -1.7619      1.00000
      5      -0.6159      1.00000
      6       1.0862      1.00000
      7       1.7274      1.00000
      8       4.1137     -0.00000
      9       4.3518     -0.00000
     10       6.5817     -0.00000
     11       7.0481     -0.00000
     12       7.8181     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0077      1.00000
      2      -3.6523      1.00000
      3      -1.9992      1.00000
      4      -1.7619      1.00000
      5      -0.6159      1.00000
      6       1.0862      1.00000
      7       1.7274      1.00000
      8       4.1137     -0.00000
      9       4.3518     -0.00000
     10       6.5817     -0.00000
     11       7.0481     -0.00000
     12       7.8181     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7307      1.00000
      2      -6.3774      1.00000
      3      -4.4070      1.00000
      4      -1.6061      1.00000
      5       1.5683      1.00000
      6       4.0037     -0.00000
      7       4.2598     -0.00000
      8       5.2930     -0.00000
      9       5.5159     -0.00000
     10       5.9964     -0.00000
     11       7.0941     -0.00000
     12       7.3937     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7307      1.00000
      2      -6.3774      1.00000
      3      -4.4070      1.00000
      4      -1.6061      1.00000
      5       1.5683      1.00000
      6       4.0037     -0.00000
      7       4.2598     -0.00000
      8       5.2930     -0.00000
      9       5.5159     -0.00000
     10       5.9964     -0.00000
     11       7.0941     -0.00000
     12       7.3937     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7307      1.00000
      2      -6.3774      1.00000
      3      -4.4070      1.00000
      4      -1.6061      1.00000
      5       1.5683      1.00000
      6       4.0037     -0.00000
      7       4.2598     -0.00000
      8       5.2930     -0.00000
      9       5.5159     -0.00000
     10       5.9964     -0.00000
     11       7.0941     -0.00000
     12       7.3937     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6130      1.00000
      2      -4.2567      1.00000
      3      -2.3017      1.00000
      4       0.1094      1.00000
      5       0.6610      1.00000
      6       1.9054      1.00000
      7       3.1646     -0.00834
      8       3.6649     -0.00000
      9       4.0120     -0.00000
     10       4.8344     -0.00000
     11       6.3531     -0.00000
     12       6.8999     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6130      1.00000
      2      -4.2567      1.00000
      3      -2.3017      1.00000
      4       0.1094      1.00000
      5       0.6610      1.00000
      6       1.9054      1.00000
      7       3.1646     -0.00834
      8       3.6649     -0.00000
      9       4.0120     -0.00000
     10       4.8344     -0.00000
     11       6.3531     -0.00000
     12       6.8999     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6130      1.00000
      2      -4.2567      1.00000
      3      -2.3017      1.00000
      4       0.1094      1.00000
      5       0.6610      1.00000
      6       1.9054      1.00000
      7       3.1646     -0.00834
      8       3.6649     -0.00000
      9       4.0120     -0.00000
     10       4.8344     -0.00000
     11       6.3531     -0.00000
     12       6.8999     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6130      1.00000
      2      -4.2567      1.00000
      3      -2.3017      1.00000
      4       0.1094      1.00000
      5       0.6610      1.00000
      6       1.9054      1.00000
      7       3.1646     -0.00834
      8       3.6649     -0.00000
      9       4.0120     -0.00000
     10       4.8344     -0.00000
     11       6.3531     -0.00000
     12       6.8999     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6130      1.00000
      2      -4.2567      1.00000
      3      -2.3017      1.00000
      4       0.1094      1.00000
      5       0.6610      1.00000
      6       1.9054      1.00000
      7       3.1646     -0.00834
      8       3.6649     -0.00000
      9       4.0120     -0.00000
     10       4.8344     -0.00000
     11       6.3531     -0.00000
     12       6.8999     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6130      1.00000
      2      -4.2567      1.00000
      3      -2.3017      1.00000
      4       0.1094      1.00000
      5       0.6610      1.00000
      6       1.9054      1.00000
      7       3.1646     -0.00834
      8       3.6649     -0.00000
      9       4.0120     -0.00000
     10       4.8344     -0.00000
     11       6.3531     -0.00000
     12       6.8999     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9075      1.00000
      2      -2.8708      1.00000
      3      -1.5929      1.00000
      4      -1.5560      1.00000
      5       0.0478      1.00000
      6       0.9158      1.00000
      7       2.7021      0.76020
      8       2.9777     -0.02991
      9       3.8438     -0.00000
     10       4.7750     -0.00000
     11       6.1559     -0.00000
     12       6.4651     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9075      1.00000
      2      -2.8708      1.00000
      3      -1.5929      1.00000
      4      -1.5560      1.00000
      5       0.0478      1.00000
      6       0.9158      1.00000
      7       2.7021      0.76021
      8       2.9777     -0.02990
      9       3.8438     -0.00000
     10       4.7750     -0.00000
     11       6.1559     -0.00000
     12       6.4651     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9075      1.00000
      2      -2.8708      1.00000
      3      -1.5929      1.00000
      4      -1.5560      1.00000
      5       0.0478      1.00000
      6       0.9158      1.00000
      7       2.7021      0.76021
      8       2.9777     -0.02990
      9       3.8438     -0.00000
     10       4.7750     -0.00000
     11       6.1559     -0.00000
     12       6.4651     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1889      1.00000
      2      -1.8540      1.00000
      3      -0.2268      1.00000
      4      -0.1927      1.00000
      5      -0.0669      1.00000
      6       0.9821      1.00000
      7       1.2767      1.00000
      8       2.4488      1.02350
      9       3.6692     -0.00000
     10       3.8142     -0.00000
     11       5.9564     -0.00000
     12       6.1685     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1889      1.00000
      2      -1.8540      1.00000
      3      -0.2268      1.00000
      4      -0.1927      1.00000
      5      -0.0669      1.00000
      6       0.9821      1.00000
      7       1.2767      1.00000
      8       2.4488      1.02350
      9       3.6692     -0.00000
     10       3.8142     -0.00000
     11       5.9563     -0.00000
     12       6.1690     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1889      1.00000
      2      -1.8540      1.00000
      3      -0.2268      1.00000
      4      -0.1927      1.00000
      5      -0.0669      1.00000
      6       0.9821      1.00000
      7       1.2767      1.00000
      8       2.4488      1.02350
      9       3.6692     -0.00000
     10       3.8142     -0.00000
     11       5.9563     -0.00000
     12       6.1694     -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
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.558   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.558   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.402 -62.170   0.000  -0.134  -0.000  -0.000  -0.013   0.000
-62.170  33.205  -0.000   0.062   0.000   0.000   0.008  -0.000
  0.000  -0.000   2.100  -0.000  -0.000  -0.326   0.000   0.000
 -0.134   0.062  -0.000   1.661   0.000   0.000  -0.255  -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
 -0.013   0.008   0.000  -0.255  -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      0.0014: real time      0.0015
    FORHF :  cpu time    113.5722: real time    114.4751
    FORNL :  cpu time      0.3446: real time      0.3496
    FORCOR:  cpu time      1.8765: real time      1.8876
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.195E-05 0.250E-06 0.155E+03   0.410E-13 0.247E-13 -.154E+03   0.237E-05 -.867E-07 -.112E+01
   0.642E-07 0.802E-06 0.510E+02   -.133E-12 -.726E-13 -.514E+02   -.653E-06 -.821E-06 0.496E+00
   -.221E-05 0.809E-05 -.528E+02   0.132E-12 0.777E-13 0.530E+02   0.360E-05 -.896E-05 -.210E+00
   -.136E-05 0.375E-06 -.154E+03   -.389E-13 -.250E-13 0.153E+03   0.160E-05 -.806E-06 0.819E+00
 -----------------------------------------------------------------------------------------------
   -.374E-05 0.113E-04 0.333E-02   0.721E-15 0.484E-14 0.568E-13   0.691E-05 -.107E-04 -.116E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000001     -0.154431
      1.42873      0.82488      2.33311        -0.000001      0.000000      0.141140
      2.85746      1.64976      4.65321         0.000001     -0.000000      0.008918
      0.00000      0.00000      7.05026        -0.000001     -0.000001      0.004373
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000000     -0.008385


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97641842 eV

  energy  without entropy=      -10.97743313  energy(sigma->0) =      -10.97675666
 
 d Force = 0.1068224E-03[ 0.687E-04, 0.145E-03]  d Energy = 0.1177057E-03-0.109E-04
 d Force = 0.1364000E+01[ 0.136E+01, 0.137E+01]  d Ewald  = 0.1364000E+01-0.489E-07


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


    POTLOK:  cpu time      1.8776: real time      1.8891


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.476E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.0213
 eigenvalue spectrum of G is 10.0213


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


    WAVPRE:  cpu time      0.0054: real time      0.0573
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0339: real time      0.0340
    POTLOK:  cpu time      1.8749: real time      1.8867
    EDDIAG:  cpu time    154.2138: real time    155.6139
    CHARGE:  cpu time      0.1546: real time      0.1563
 writing wavefunctions
     LOOP+:  cpu time   1990.9708: real time   2009.1052


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


    POTLOK:  cpu time      0.6440: real time      0.6501
    SETDIJ:  cpu time      1.2315: real time      1.2370
    TRIAL :  cpu time    154.1127: real time    155.4959
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1550: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.1496: real time    157.5470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3966980E-04  (-0.1155045E-03)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0020467 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.22305217
  -Hartree energ DENC   =      -501.54583631
  -exchange      EXHF   =        26.42839527
  -V(xc)+E(xc)   XCENC  =       -66.91216308
  PAW double counting   =     81846.06606720   -81765.29877837
  entropy T*S    EENTRO =         0.00091163
  eigenvalues    EBANDS =       -34.84742612
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97637258 eV

  energy without entropy =      -10.97728421  energy(sigma->0) =      -10.97667646
  exchange ACFDT corr.  =        -0.00147587  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6487
    SETDIJ:  cpu time      1.2345: real time      1.2401
    TRIAL :  cpu time    154.0385: real time    155.4152
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.0734: real time    157.4631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3387064E-04  (-0.1709942E-04)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0020458 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.22305217
  -Hartree energ DENC   =      -501.57442302
  -exchange      EXHF   =        26.42854112
  -V(xc)+E(xc)   XCENC  =       -66.91211359
  PAW double counting   =     81846.22853247   -81765.46121847
  entropy T*S    EENTRO =         0.00092200
  eigenvalues    EBANDS =       -34.81912190
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97640645 eV

  energy without entropy =      -10.97732845  energy(sigma->0) =      -10.97671378
  exchange ACFDT corr.  =        -0.00146123  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2352: real time      1.2407
    TRIAL :  cpu time    153.9606: real time    155.3402
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    155.9959: real time    157.3884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1421434E-04  (-0.3439896E-04)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0020448 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.22305217
  -Hartree energ DENC   =      -501.58696553
  -exchange      EXHF   =        26.42852920
  -V(xc)+E(xc)   XCENC  =       -66.91210992
  PAW double counting   =     81848.31524252   -81767.54794090
  entropy T*S    EENTRO =         0.00091742
  eigenvalues    EBANDS =       -34.80658336
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642067 eV

  energy without entropy =      -10.97733809  energy(sigma->0) =      -10.97672647
  exchange ACFDT corr.  =        -0.00145599  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2359: real time      1.2414
    TRIAL :  cpu time    154.3149: real time    155.6968
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1549: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    156.3509: real time    157.7460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1117116E-04  (-0.7084782E-05)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0020433 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.22305217
  -Hartree energ DENC   =      -501.57876470
  -exchange      EXHF   =        26.42840500
  -V(xc)+E(xc)   XCENC  =       -66.91214205
  PAW double counting   =     81851.84117930   -81771.07389706
  entropy T*S    EENTRO =         0.00091756
  eigenvalues    EBANDS =       -34.81461507
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97643184 eV

  energy without entropy =      -10.97734940  energy(sigma->0) =      -10.97673769
  exchange ACFDT corr.  =        -0.00145863  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6478
    SETDIJ:  cpu time      1.2349: real time      1.2406
    TRIAL :  cpu time    154.1379: real time    155.5275
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.2715: real time    155.6756
    CHARGE:  cpu time      0.1549: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    310.4442: real time    313.2507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5653725E-05  (-0.8588972E-05)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0020415 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.22305217
  -Hartree energ DENC   =      -501.57005935
  -exchange      EXHF   =        26.42835701
  -V(xc)+E(xc)   XCENC  =       -66.91215815
  PAW double counting   =     81855.83025720   -81775.06297070
  entropy T*S    EENTRO =         0.00092236
  eigenvalues    EBANDS =       -34.82325147
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97643749 eV

  energy without entropy =      -10.97735985  energy(sigma->0) =      -10.97674494
  exchange ACFDT corr.  =        -0.00145878  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1131


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4761       2 -70.3912       3 -70.3977       4 -70.4899
 
 
 
 E-fermi :   2.7663     XC(G=0):  -4.7904     alpha+bet : -8.1680

 Fermi energy:         2.7663026727

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3421      1.00000
      2     -10.0021      1.00000
      3      -8.0495      1.00000
      4      -5.2746      1.00000
      5      -1.9507      1.00000
      6       1.9647      1.00000
      7       4.4969     -0.00000
      8       6.5217     -0.00000
      9       6.6812     -0.00000
     10      10.8164      0.00000
     11      10.8527      0.00000
     12      15.5643      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0418      1.00000
      2      -9.7008      1.00000
      3      -7.7462      1.00000
      4      -4.9653      1.00000
      5      -1.6469      1.00000
      6       2.2661      1.00118
      7       4.7535     -0.00000
      8       6.7712     -0.00000
      9       6.9252     -0.00000
     10      10.9581      0.00000
     11      11.0680      0.00000
     12      11.9865      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0418      1.00000
      2      -9.7008      1.00000
      3      -7.7462      1.00000
      4      -4.9653      1.00000
      5      -1.6469      1.00000
      6       2.2661      1.00118
      7       4.7535     -0.00000
      8       6.7712     -0.00000
      9       6.9252     -0.00000
     10      10.9581      0.00000
     11      11.0680      0.00000
     12      11.9865      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0418      1.00000
      2      -9.7008      1.00000
      3      -7.7462      1.00000
      4      -4.9653      1.00000
      5      -1.6469      1.00000
      6       2.2661      1.00118
      7       4.7535     -0.00000
      8       6.7712     -0.00000
      9       6.9252     -0.00000
     10      10.9581      0.00000
     11      11.0680      0.00000
     12      11.9865      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1406      1.00000
      2      -8.7963      1.00000
      3      -6.8359      1.00000
      4      -4.0408      1.00000
      5      -0.7415      1.00000
      6       3.1172     -0.01606
      7       5.4891     -0.00000
      8       7.2236     -0.00000
      9       7.5762     -0.00000
     10       8.1005     -0.00000
     11       8.7798      0.00000
     12      10.4229      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1406      1.00000
      2      -8.7963      1.00000
      3      -6.8359      1.00000
      4      -4.0408      1.00000
      5      -0.7415      1.00000
      6       3.1172     -0.01606
      7       5.4891     -0.00000
      8       7.2236     -0.00000
      9       7.5762     -0.00000
     10       8.1005     -0.00000
     11       8.7798      0.00000
     12      10.4229      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1406      1.00000
      2      -8.7963      1.00000
      3      -6.8359      1.00000
      4      -4.0408      1.00000
      5      -0.7415      1.00000
      6       3.1172     -0.01606
      7       5.4891     -0.00000
      8       7.2236     -0.00000
      9       7.5762     -0.00000
     10       8.1005     -0.00000
     11       8.7798      0.00000
     12      10.4229      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6361      1.00000
      2      -7.2857      1.00000
      3      -5.3175      1.00000
      4      -2.5149      1.00000
      5       0.7184      1.00000
      6       3.2766     -0.00088
      7       4.5133     -0.00000
      8       5.0094     -0.00000
      9       6.4586     -0.00000
     10       6.9378     -0.00000
     11       8.7021      0.00000
     12       8.9670      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6361      1.00000
      2      -7.2857      1.00000
      3      -5.3175      1.00000
      4      -2.5149      1.00000
      5       0.7184      1.00000
      6       3.2766     -0.00088
      7       4.5133     -0.00000
      8       5.0094     -0.00000
      9       6.4586     -0.00000
     10       6.9378     -0.00000
     11       8.7020      0.00000
     12       8.9959      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6361      1.00000
      2      -7.2857      1.00000
      3      -5.3175      1.00000
      4      -2.5149      1.00000
      5       0.7184      1.00000
      6       3.2766     -0.00088
      7       4.5133     -0.00000
      8       5.0094     -0.00000
      9       6.4586     -0.00000
     10       6.9378     -0.00000
     11       8.7019      0.00000
     12       8.9898      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5225      1.00000
      2      -5.1646      1.00000
      3      -3.2020      1.00000
      4      -0.7600      1.00000
      5      -0.2217      1.00000
      6       1.0716      1.00000
      7       2.8583      0.15166
      8       3.0710     -0.02641
      9       5.5280     -0.00000
     10       6.4973     -0.00000
     11       8.2704      0.00000
     12       8.7033      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5225      1.00000
      2      -5.1646      1.00000
      3      -3.2020      1.00000
      4      -0.7600      1.00000
      5      -0.2217      1.00000
      6       1.0716      1.00000
      7       2.8583      0.15167
      8       3.0710     -0.02640
      9       5.5280     -0.00000
     10       6.4973     -0.00000
     11       8.2704      0.00000
     12       9.0532      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5225      1.00000
      2      -5.1646      1.00000
      3      -3.2020      1.00000
      4      -0.7600      1.00000
      5      -0.2217      1.00000
      6       1.0716      1.00000
      7       2.8583      0.15166
      8       3.0710     -0.02641
      9       5.5280     -0.00000
     10       6.4973     -0.00000
     11       8.2704      0.00000
     12       8.6811      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8127      1.00000
      2      -3.7840      1.00000
      3      -2.4936      1.00000
      4      -2.4417      1.00000
      5      -0.8113      1.00000
      6       0.0370      1.00000
      7       2.3605      1.00735
      8       2.6202      0.96817
      9       5.2599     -0.00000
     10       5.6538     -0.00000
     11       8.4216      0.00000
     12       9.2746      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8127      1.00000
      2      -3.7840      1.00000
      3      -2.4936      1.00000
      4      -2.4417      1.00000
      5      -0.8113      1.00000
      6       0.0370      1.00000
      7       2.3605      1.00735
      8       2.6202      0.96817
      9       5.2599     -0.00000
     10       5.6538     -0.00000
     11       8.4216      0.00000
     12       9.0193      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8127      1.00000
      2      -3.7840      1.00000
      3      -2.4936      1.00000
      4      -2.4417      1.00000
      5      -0.8113      1.00000
      6       0.0371      1.00000
      7       2.3605      1.00735
      8       2.6202      0.96817
      9       5.2599     -0.00000
     10       5.6538     -0.00000
     11       8.4216      0.00000
     12       8.9964      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4411      1.00000
      2      -9.0979      1.00000
      3      -7.1394      1.00000
      4      -4.3483      1.00000
      5      -1.0421      1.00000
      6       2.8438      0.19487
      7       5.2557     -0.00000
      8       7.2500     -0.00000
      9       7.3839     -0.00000
     10       9.9298      0.00000
     11       9.9657      0.00000
     12      10.8833      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4411      1.00000
      2      -9.0979      1.00000
      3      -7.1394      1.00000
      4      -4.3483      1.00000
      5      -1.0421      1.00000
      6       2.8438      0.19487
      7       5.2557     -0.00000
      8       7.2500     -0.00000
      9       7.3840     -0.00000
     10       9.9298      0.00000
     11       9.9657      0.00000
     12      10.8811      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4411      1.00000
      2      -9.0979      1.00000
      3      -7.1394      1.00000
      4      -4.3483      1.00000
      5      -1.0421      1.00000
      6       2.8438      0.19487
      7       5.2557     -0.00000
      8       7.2500     -0.00000
      9       7.3840     -0.00000
     10       9.9298      0.00000
     11       9.9657      0.00000
     12      10.8844      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2383      1.00000
      2      -7.8906      1.00000
      3      -5.9250      1.00000
      4      -3.1212      1.00000
      5       0.1512      1.00000
      6       3.8613     -0.00000
      7       5.6139     -0.00000
      8       6.4147     -0.00000
      9       6.9421     -0.00000
     10       8.0050     -0.00000
     11       8.3979      0.00000
     12       8.5525      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2383      1.00000
      2      -7.8906      1.00000
      3      -5.9250      1.00000
      4      -3.1212      1.00000
      5       0.1512      1.00000
      6       3.8613     -0.00000
      7       5.6139     -0.00000
      8       6.4147     -0.00000
      9       6.9421     -0.00000
     10       8.0050     -0.00000
     11       8.3979      0.00000
     12       8.5525      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2383      1.00000
      2      -7.8906      1.00000
      3      -5.9250      1.00000
      4      -3.1212      1.00000
      5       0.1512      1.00000
      6       3.8613     -0.00000
      7       5.6139     -0.00000
      8       6.4147     -0.00000
      9       6.9421     -0.00000
     10       8.0050     -0.00000
     11       8.3979      0.00000
     12       8.5525      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2383      1.00000
      2      -7.8906      1.00000
      3      -5.9250      1.00000
      4      -3.1212      1.00000
      5       0.1512      1.00000
      6       3.8613     -0.00000
      7       5.6139     -0.00000
      8       6.4147     -0.00000
      9       6.9421     -0.00000
     10       8.0050     -0.00000
     11       8.3979      0.00000
     12       8.5525      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2383      1.00000
      2      -7.8906      1.00000
      3      -5.9250      1.00000
      4      -3.1212      1.00000
      5       0.1512      1.00000
      6       3.8613     -0.00000
      7       5.6139     -0.00000
      8       6.4147     -0.00000
      9       6.9421     -0.00000
     10       8.0050     -0.00000
     11       8.3979      0.00000
     12       8.5525      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2383      1.00000
      2      -7.8906      1.00000
      3      -5.9250      1.00000
      4      -3.1212      1.00000
      5       0.1512      1.00000
      6       3.8613     -0.00000
      7       5.6139     -0.00000
      8       6.4147     -0.00000
      9       6.9421     -0.00000
     10       8.0050     -0.00000
     11       8.3979      0.00000
     12       8.5525      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4293      1.00000
      2      -6.0746      1.00000
      3      -4.1042      1.00000
      4      -1.3248      1.00000
      5       1.3656      1.00000
      6       2.1571      1.00007
      7       3.1411     -0.01167
      8       4.8902     -0.00000
      9       5.6162     -0.00000
     10       7.0877     -0.00000
     11       7.4611     -0.00000
     12       8.0167     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4293      1.00000
      2      -6.0746      1.00000
      3      -4.1042      1.00000
      4      -1.3248      1.00000
      5       1.3656      1.00000
      6       2.1571      1.00007
      7       3.1411     -0.01167
      8       4.8902     -0.00000
      9       5.6162     -0.00000
     10       7.0877     -0.00000
     11       7.4611     -0.00000
     12       8.0167     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4293      1.00000
      2      -6.0746      1.00000
      3      -4.1042      1.00000
      4      -1.3248      1.00000
      5       1.3656      1.00000
      6       2.1571      1.00007
      7       3.1411     -0.01167
      8       4.8902     -0.00000
      9       5.6162     -0.00000
     10       7.0877     -0.00000
     11       7.4611     -0.00000
     12       8.0167     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4293      1.00000
      2      -6.0746      1.00000
      3      -4.1042      1.00000
      4      -1.3248      1.00000
      5       1.3656      1.00000
      6       2.1571      1.00007
      7       3.1411     -0.01167
      8       4.8902     -0.00000
      9       5.6162     -0.00000
     10       7.0877     -0.00000
     11       7.4611     -0.00000
     12       8.0167     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4293      1.00000
      2      -6.0746      1.00000
      3      -4.1042      1.00000
      4      -1.3248      1.00000
      5       1.3656      1.00000
      6       2.1571      1.00007
      7       3.1411     -0.01167
      8       4.8902     -0.00000
      9       5.6162     -0.00000
     10       7.0877     -0.00000
     11       7.4611     -0.00000
     12       8.0167     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4293      1.00000
      2      -6.0746      1.00000
      3      -4.1042      1.00000
      4      -1.3248      1.00000
      5       1.3656      1.00000
      6       2.1571      1.00007
      7       3.1411     -0.01167
      8       4.8902     -0.00000
      9       5.6162     -0.00000
     10       7.0877     -0.00000
     11       7.4611     -0.00000
     12       8.0167     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0081      1.00000
      2      -3.6529      1.00000
      3      -1.9998      1.00000
      4      -1.7613      1.00000
      5      -0.6166      1.00000
      6       1.0853      1.00000
      7       1.7267      1.00000
      8       4.1121     -0.00000
      9       4.3505     -0.00000
     10       6.5813     -0.00000
     11       7.0470     -0.00000
     12       7.8169     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0081      1.00000
      2      -3.6529      1.00000
      3      -1.9998      1.00000
      4      -1.7613      1.00000
      5      -0.6166      1.00000
      6       1.0853      1.00000
      7       1.7267      1.00000
      8       4.1121     -0.00000
      9       4.3505     -0.00000
     10       6.5813     -0.00000
     11       7.0470     -0.00000
     12       7.8169     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0081      1.00000
      2      -3.6529      1.00000
      3      -1.9998      1.00000
      4      -1.7613      1.00000
      5      -0.6166      1.00000
      6       1.0853      1.00000
      7       1.7267      1.00000
      8       4.1121     -0.00000
      9       4.3505     -0.00000
     10       6.5813     -0.00000
     11       7.0470     -0.00000
     12       7.8169     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0081      1.00000
      2      -3.6529      1.00000
      3      -1.9998      1.00000
      4      -1.7613      1.00000
      5      -0.6166      1.00000
      6       1.0853      1.00000
      7       1.7267      1.00000
      8       4.1121     -0.00000
      9       4.3505     -0.00000
     10       6.5813     -0.00000
     11       7.0470     -0.00000
     12       7.8169     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0081      1.00000
      2      -3.6529      1.00000
      3      -1.9998      1.00000
      4      -1.7613      1.00000
      5      -0.6166      1.00000
      6       1.0853      1.00000
      7       1.7267      1.00000
      8       4.1121     -0.00000
      9       4.3505     -0.00000
     10       6.5813     -0.00000
     11       7.0470     -0.00000
     12       7.8169     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0081      1.00000
      2      -3.6529      1.00000
      3      -1.9998      1.00000
      4      -1.7613      1.00000
      5      -0.6166      1.00000
      6       1.0853      1.00000
      7       1.7267      1.00000
      8       4.1121     -0.00000
      9       4.3505     -0.00000
     10       6.5813     -0.00000
     11       7.0470     -0.00000
     12       7.8169     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7312      1.00000
      2      -6.3780      1.00000
      3      -4.4068      1.00000
      4      -1.6082      1.00000
      5       1.5673      1.00000
      6       4.0034     -0.00000
      7       4.2592     -0.00000
      8       5.2926     -0.00000
      9       5.5143     -0.00000
     10       5.9955     -0.00000
     11       7.0941     -0.00000
     12       7.3940     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7312      1.00000
      2      -6.3780      1.00000
      3      -4.4068      1.00000
      4      -1.6082      1.00000
      5       1.5673      1.00000
      6       4.0034     -0.00000
      7       4.2592     -0.00000
      8       5.2926     -0.00000
      9       5.5143     -0.00000
     10       5.9955     -0.00000
     11       7.0941     -0.00000
     12       7.3940     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7312      1.00000
      2      -6.3780      1.00000
      3      -4.4068      1.00000
      4      -1.6082      1.00000
      5       1.5673      1.00000
      6       4.0034     -0.00000
      7       4.2592     -0.00000
      8       5.2926     -0.00000
      9       5.5143     -0.00000
     10       5.9955     -0.00000
     11       7.0941     -0.00000
     12       7.3940     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6134      1.00000
      2      -4.2574      1.00000
      3      -2.3014      1.00000
      4       0.1083      1.00000
      5       0.6601      1.00000
      6       1.9048      1.00000
      7       3.1639     -0.00813
      8       3.6656     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3522     -0.00000
     12       6.8992     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6134      1.00000
      2      -4.2574      1.00000
      3      -2.3014      1.00000
      4       0.1083      1.00000
      5       0.6601      1.00000
      6       1.9048      1.00000
      7       3.1639     -0.00813
      8       3.6656     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3522     -0.00000
     12       6.8992     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6134      1.00000
      2      -4.2574      1.00000
      3      -2.3014      1.00000
      4       0.1083      1.00000
      5       0.6601      1.00000
      6       1.9048      1.00000
      7       3.1639     -0.00813
      8       3.6656     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3522     -0.00000
     12       6.8992     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6134      1.00000
      2      -4.2574      1.00000
      3      -2.3014      1.00000
      4       0.1083      1.00000
      5       0.6601      1.00000
      6       1.9048      1.00000
      7       3.1639     -0.00813
      8       3.6656     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3522     -0.00000
     12       6.8992     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6134      1.00000
      2      -4.2574      1.00000
      3      -2.3014      1.00000
      4       0.1083      1.00000
      5       0.6601      1.00000
      6       1.9048      1.00000
      7       3.1639     -0.00813
      8       3.6656     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3522     -0.00000
     12       6.8992     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6134      1.00000
      2      -4.2574      1.00000
      3      -2.3014      1.00000
      4       0.1083      1.00000
      5       0.6601      1.00000
      6       1.9048      1.00000
      7       3.1639     -0.00813
      8       3.6656     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3522     -0.00000
     12       6.8992     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9080      1.00000
      2      -2.8709      1.00000
      3      -1.5959      1.00000
      4      -1.5540      1.00000
      5       0.0482      1.00000
      6       0.9159      1.00000
      7       2.7012      0.75348
      8       2.9769     -0.02985
      9       3.8420     -0.00000
     10       4.7740     -0.00000
     11       6.1553     -0.00000
     12       6.4653     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9080      1.00000
      2      -2.8709      1.00000
      3      -1.5959      1.00000
      4      -1.5540      1.00000
      5       0.0482      1.00000
      6       0.9159      1.00000
      7       2.7012      0.75348
      8       2.9769     -0.02985
      9       3.8420     -0.00000
     10       4.7740     -0.00000
     11       6.1553     -0.00000
     12       6.4653     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9080      1.00000
      2      -2.8709      1.00000
      3      -1.5959      1.00000
      4      -1.5540      1.00000
      5       0.0482      1.00000
      6       0.9159      1.00000
      7       2.7012      0.75348
      8       2.9769     -0.02985
      9       3.8420     -0.00000
     10       4.7740     -0.00000
     11       6.1553     -0.00000
     12       6.4653     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1892      1.00000
      2      -1.8546      1.00000
      3      -0.2273      1.00000
      4      -0.1938      1.00000
      5      -0.0652      1.00000
      6       0.9817      1.00000
      7       1.2760      1.00000
      8       2.4487      1.02371
      9       3.6684     -0.00000
     10       3.8137     -0.00000
     11       5.9551     -0.00000
     12       6.1650     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1892      1.00000
      2      -1.8546      1.00000
      3      -0.2273      1.00000
      4      -0.1938      1.00000
      5      -0.0652      1.00000
      6       0.9817      1.00000
      7       1.2760      1.00000
      8       2.4487      1.02371
      9       3.6684     -0.00000
     10       3.8137     -0.00000
     11       5.9544     -0.00000
     12       6.1572     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1892      1.00000
      2      -1.8546      1.00000
      3      -0.2273      1.00000
      4      -0.1938      1.00000
      5      -0.0652      1.00000
      6       0.9817      1.00000
      7       1.2760      1.00000
      8       2.4487      1.02371
      9       3.6684     -0.00000
     10       3.8137     -0.00000
     11       5.9539     -0.00000
     12       6.1649     -0.00000
 Fermi energy:         2.7663026727

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3421      1.00000
      2     -10.0021      1.00000
      3      -8.0495      1.00000
      4      -5.2746      1.00000
      5      -1.9507      1.00000
      6       1.9647      1.00000
      7       4.4969     -0.00000
      8       6.5217     -0.00000
      9       6.6812     -0.00000
     10      10.8164      0.00000
     11      10.8527      0.00000
     12      15.5939      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0418      1.00000
      2      -9.7008      1.00000
      3      -7.7462      1.00000
      4      -4.9652      1.00000
      5      -1.6469      1.00000
      6       2.2661      1.00118
      7       4.7535     -0.00000
      8       6.7712     -0.00000
      9       6.9252     -0.00000
     10      10.9581      0.00000
     11      11.0680      0.00000
     12      11.9865      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0418      1.00000
      2      -9.7008      1.00000
      3      -7.7462      1.00000
      4      -4.9652      1.00000
      5      -1.6469      1.00000
      6       2.2661      1.00118
      7       4.7535     -0.00000
      8       6.7712     -0.00000
      9       6.9252     -0.00000
     10      10.9581      0.00000
     11      11.0680      0.00000
     12      11.9865      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0418      1.00000
      2      -9.7008      1.00000
      3      -7.7462      1.00000
      4      -4.9652      1.00000
      5      -1.6469      1.00000
      6       2.2661      1.00118
      7       4.7535     -0.00000
      8       6.7712     -0.00000
      9       6.9252     -0.00000
     10      10.9581      0.00000
     11      11.0680      0.00000
     12      11.9865      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1406      1.00000
      2      -8.7963      1.00000
      3      -6.8359      1.00000
      4      -4.0408      1.00000
      5      -0.7415      1.00000
      6       3.1172     -0.01606
      7       5.4891     -0.00000
      8       7.2236     -0.00000
      9       7.5762     -0.00000
     10       8.1005     -0.00000
     11       8.7798      0.00000
     12      10.4229      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1406      1.00000
      2      -8.7963      1.00000
      3      -6.8359      1.00000
      4      -4.0408      1.00000
      5      -0.7415      1.00000
      6       3.1172     -0.01606
      7       5.4891     -0.00000
      8       7.2236     -0.00000
      9       7.5762     -0.00000
     10       8.1005     -0.00000
     11       8.7798      0.00000
     12      10.4229      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1406      1.00000
      2      -8.7963      1.00000
      3      -6.8359      1.00000
      4      -4.0408      1.00000
      5      -0.7415      1.00000
      6       3.1172     -0.01606
      7       5.4891     -0.00000
      8       7.2236     -0.00000
      9       7.5762     -0.00000
     10       8.1005     -0.00000
     11       8.7798      0.00000
     12      10.4229      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6361      1.00000
      2      -7.2857      1.00000
      3      -5.3175      1.00000
      4      -2.5149      1.00000
      5       0.7184      1.00000
      6       3.2766     -0.00088
      7       4.5133     -0.00000
      8       5.0094     -0.00000
      9       6.4586     -0.00000
     10       6.9378     -0.00000
     11       8.7024      0.00000
     12       9.0554      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6361      1.00000
      2      -7.2857      1.00000
      3      -5.3175      1.00000
      4      -2.5149      1.00000
      5       0.7184      1.00000
      6       3.2766     -0.00088
      7       4.5133     -0.00000
      8       5.0094     -0.00000
      9       6.4586     -0.00000
     10       6.9378     -0.00000
     11       8.7021      0.00000
     12       9.0549      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6361      1.00000
      2      -7.2857      1.00000
      3      -5.3175      1.00000
      4      -2.5149      1.00000
      5       0.7184      1.00000
      6       3.2766     -0.00088
      7       4.5133     -0.00000
      8       5.0094     -0.00000
      9       6.4586     -0.00000
     10       6.9378     -0.00000
     11       8.7021      0.00000
     12       9.0438      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5225      1.00000
      2      -5.1646      1.00000
      3      -3.2020      1.00000
      4      -0.7600      1.00000
      5      -0.2217      1.00000
      6       1.0716      1.00000
      7       2.8583      0.15167
      8       3.0710     -0.02641
      9       5.5280     -0.00000
     10       6.4973     -0.00000
     11       8.2704      0.00000
     12       8.6809      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5225      1.00000
      2      -5.1646      1.00000
      3      -3.2020      1.00000
      4      -0.7600      1.00000
      5      -0.2217      1.00000
      6       1.0716      1.00000
      7       2.8583      0.15167
      8       3.0710     -0.02641
      9       5.5280     -0.00000
     10       6.4973     -0.00000
     11       8.2704      0.00000
     12       8.6810      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5225      1.00000
      2      -5.1646      1.00000
      3      -3.2020      1.00000
      4      -0.7600      1.00000
      5      -0.2217      1.00000
      6       1.0716      1.00000
      7       2.8583      0.15167
      8       3.0710     -0.02641
      9       5.5280     -0.00000
     10       6.4973     -0.00000
     11       8.2704      0.00000
     12       8.6809      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8127      1.00000
      2      -3.7840      1.00000
      3      -2.4936      1.00000
      4      -2.4417      1.00000
      5      -0.8113      1.00000
      6       0.0371      1.00000
      7       2.3605      1.00735
      8       2.6202      0.96816
      9       5.2599     -0.00000
     10       5.6538     -0.00000
     11       8.4216      0.00000
     12       8.9942      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8127      1.00000
      2      -3.7840      1.00000
      3      -2.4936      1.00000
      4      -2.4417      1.00000
      5      -0.8113      1.00000
      6       0.0370      1.00000
      7       2.3605      1.00735
      8       2.6202      0.96816
      9       5.2599     -0.00000
     10       5.6538     -0.00000
     11       8.4216      0.00000
     12       9.0015      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8127      1.00000
      2      -3.7840      1.00000
      3      -2.4936      1.00000
      4      -2.4417      1.00000
      5      -0.8113      1.00000
      6       0.0370      1.00000
      7       2.3605      1.00735
      8       2.6202      0.96816
      9       5.2599     -0.00000
     10       5.6538     -0.00000
     11       8.4216      0.00000
     12       8.9959      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4411      1.00000
      2      -9.0979      1.00000
      3      -7.1394      1.00000
      4      -4.3483      1.00000
      5      -1.0421      1.00000
      6       2.8438      0.19487
      7       5.2557     -0.00000
      8       7.2500     -0.00000
      9       7.3840     -0.00000
     10       9.9298      0.00000
     11       9.9657      0.00000
     12      10.8688      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4411      1.00000
      2      -9.0979      1.00000
      3      -7.1394      1.00000
      4      -4.3483      1.00000
      5      -1.0421      1.00000
      6       2.8438      0.19487
      7       5.2557     -0.00000
      8       7.2500     -0.00000
      9       7.3840     -0.00000
     10       9.9298      0.00000
     11       9.9657      0.00000
     12      10.8493      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4411      1.00000
      2      -9.0979      1.00000
      3      -7.1394      1.00000
      4      -4.3483      1.00000
      5      -1.0421      1.00000
      6       2.8438      0.19487
      7       5.2557     -0.00000
      8       7.2500     -0.00000
      9       7.3840     -0.00000
     10       9.9298      0.00000
     11       9.9657      0.00000
     12      10.8628      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2383      1.00000
      2      -7.8906      1.00000
      3      -5.9250      1.00000
      4      -3.1212      1.00000
      5       0.1512      1.00000
      6       3.8613     -0.00000
      7       5.6139     -0.00000
      8       6.4147     -0.00000
      9       6.9421     -0.00000
     10       8.0050     -0.00000
     11       8.3980      0.00000
     12       8.5525      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2383      1.00000
      2      -7.8906      1.00000
      3      -5.9250      1.00000
      4      -3.1212      1.00000
      5       0.1512      1.00000
      6       3.8613     -0.00000
      7       5.6139     -0.00000
      8       6.4147     -0.00000
      9       6.9421     -0.00000
     10       8.0050     -0.00000
     11       8.3980      0.00000
     12       8.5525      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2383      1.00000
      2      -7.8906      1.00000
      3      -5.9250      1.00000
      4      -3.1212      1.00000
      5       0.1512      1.00000
      6       3.8613     -0.00000
      7       5.6139     -0.00000
      8       6.4147     -0.00000
      9       6.9421     -0.00000
     10       8.0050     -0.00000
     11       8.3980      0.00000
     12       8.5525      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2383      1.00000
      2      -7.8906      1.00000
      3      -5.9250      1.00000
      4      -3.1212      1.00000
      5       0.1512      1.00000
      6       3.8613     -0.00000
      7       5.6139     -0.00000
      8       6.4147     -0.00000
      9       6.9421     -0.00000
     10       8.0050     -0.00000
     11       8.3980      0.00000
     12       8.5525      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2383      1.00000
      2      -7.8906      1.00000
      3      -5.9250      1.00000
      4      -3.1212      1.00000
      5       0.1512      1.00000
      6       3.8613     -0.00000
      7       5.6139     -0.00000
      8       6.4147     -0.00000
      9       6.9421     -0.00000
     10       8.0050     -0.00000
     11       8.3980      0.00000
     12       8.5525      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2383      1.00000
      2      -7.8906      1.00000
      3      -5.9250      1.00000
      4      -3.1212      1.00000
      5       0.1512      1.00000
      6       3.8613     -0.00000
      7       5.6139     -0.00000
      8       6.4147     -0.00000
      9       6.9421     -0.00000
     10       8.0050     -0.00000
     11       8.3980      0.00000
     12       8.5525      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4293      1.00000
      2      -6.0746      1.00000
      3      -4.1042      1.00000
      4      -1.3248      1.00000
      5       1.3656      1.00000
      6       2.1571      1.00007
      7       3.1411     -0.01167
      8       4.8902     -0.00000
      9       5.6162     -0.00000
     10       7.0877     -0.00000
     11       7.4611     -0.00000
     12       8.0167     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4293      1.00000
      2      -6.0746      1.00000
      3      -4.1042      1.00000
      4      -1.3248      1.00000
      5       1.3656      1.00000
      6       2.1571      1.00007
      7       3.1411     -0.01167
      8       4.8902     -0.00000
      9       5.6162     -0.00000
     10       7.0877     -0.00000
     11       7.4611     -0.00000
     12       8.0167     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4293      1.00000
      2      -6.0746      1.00000
      3      -4.1042      1.00000
      4      -1.3248      1.00000
      5       1.3656      1.00000
      6       2.1571      1.00007
      7       3.1411     -0.01167
      8       4.8902     -0.00000
      9       5.6162     -0.00000
     10       7.0877     -0.00000
     11       7.4611     -0.00000
     12       8.0167     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4293      1.00000
      2      -6.0746      1.00000
      3      -4.1042      1.00000
      4      -1.3248      1.00000
      5       1.3656      1.00000
      6       2.1571      1.00007
      7       3.1411     -0.01167
      8       4.8902     -0.00000
      9       5.6162     -0.00000
     10       7.0877     -0.00000
     11       7.4611     -0.00000
     12       8.0167     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4293      1.00000
      2      -6.0746      1.00000
      3      -4.1042      1.00000
      4      -1.3248      1.00000
      5       1.3656      1.00000
      6       2.1571      1.00007
      7       3.1411     -0.01167
      8       4.8902     -0.00000
      9       5.6162     -0.00000
     10       7.0877     -0.00000
     11       7.4611     -0.00000
     12       8.0167     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4293      1.00000
      2      -6.0746      1.00000
      3      -4.1042      1.00000
      4      -1.3248      1.00000
      5       1.3656      1.00000
      6       2.1571      1.00007
      7       3.1411     -0.01167
      8       4.8902     -0.00000
      9       5.6162     -0.00000
     10       7.0877     -0.00000
     11       7.4611     -0.00000
     12       8.0167     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0081      1.00000
      2      -3.6529      1.00000
      3      -1.9998      1.00000
      4      -1.7613      1.00000
      5      -0.6166      1.00000
      6       1.0853      1.00000
      7       1.7267      1.00000
      8       4.1121     -0.00000
      9       4.3505     -0.00000
     10       6.5813     -0.00000
     11       7.0470     -0.00000
     12       7.8169     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0081      1.00000
      2      -3.6529      1.00000
      3      -1.9998      1.00000
      4      -1.7613      1.00000
      5      -0.6166      1.00000
      6       1.0853      1.00000
      7       1.7267      1.00000
      8       4.1121     -0.00000
      9       4.3505     -0.00000
     10       6.5813     -0.00000
     11       7.0470     -0.00000
     12       7.8169     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0081      1.00000
      2      -3.6529      1.00000
      3      -1.9998      1.00000
      4      -1.7613      1.00000
      5      -0.6166      1.00000
      6       1.0853      1.00000
      7       1.7267      1.00000
      8       4.1121     -0.00000
      9       4.3505     -0.00000
     10       6.5813     -0.00000
     11       7.0470     -0.00000
     12       7.8169     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0081      1.00000
      2      -3.6529      1.00000
      3      -1.9998      1.00000
      4      -1.7613      1.00000
      5      -0.6166      1.00000
      6       1.0853      1.00000
      7       1.7267      1.00000
      8       4.1121     -0.00000
      9       4.3505     -0.00000
     10       6.5813     -0.00000
     11       7.0470     -0.00000
     12       7.8169     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0081      1.00000
      2      -3.6529      1.00000
      3      -1.9998      1.00000
      4      -1.7613      1.00000
      5      -0.6166      1.00000
      6       1.0853      1.00000
      7       1.7267      1.00000
      8       4.1121     -0.00000
      9       4.3505     -0.00000
     10       6.5813     -0.00000
     11       7.0470     -0.00000
     12       7.8169     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0081      1.00000
      2      -3.6529      1.00000
      3      -1.9998      1.00000
      4      -1.7613      1.00000
      5      -0.6166      1.00000
      6       1.0853      1.00000
      7       1.7267      1.00000
      8       4.1121     -0.00000
      9       4.3505     -0.00000
     10       6.5813     -0.00000
     11       7.0470     -0.00000
     12       7.8169     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7312      1.00000
      2      -6.3780      1.00000
      3      -4.4068      1.00000
      4      -1.6082      1.00000
      5       1.5673      1.00000
      6       4.0034     -0.00000
      7       4.2592     -0.00000
      8       5.2926     -0.00000
      9       5.5143     -0.00000
     10       5.9955     -0.00000
     11       7.0941     -0.00000
     12       7.3940     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7312      1.00000
      2      -6.3780      1.00000
      3      -4.4068      1.00000
      4      -1.6082      1.00000
      5       1.5673      1.00000
      6       4.0034     -0.00000
      7       4.2592     -0.00000
      8       5.2926     -0.00000
      9       5.5143     -0.00000
     10       5.9955     -0.00000
     11       7.0940     -0.00000
     12       7.3940     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7312      1.00000
      2      -6.3780      1.00000
      3      -4.4068      1.00000
      4      -1.6082      1.00000
      5       1.5673      1.00000
      6       4.0034     -0.00000
      7       4.2592     -0.00000
      8       5.2926     -0.00000
      9       5.5143     -0.00000
     10       5.9955     -0.00000
     11       7.0941     -0.00000
     12       7.3940     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6134      1.00000
      2      -4.2574      1.00000
      3      -2.3014      1.00000
      4       0.1083      1.00000
      5       0.6601      1.00000
      6       1.9048      1.00000
      7       3.1639     -0.00813
      8       3.6656     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3522     -0.00000
     12       6.8992     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6134      1.00000
      2      -4.2574      1.00000
      3      -2.3014      1.00000
      4       0.1083      1.00000
      5       0.6601      1.00000
      6       1.9048      1.00000
      7       3.1639     -0.00813
      8       3.6656     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3522     -0.00000
     12       6.8992     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6134      1.00000
      2      -4.2574      1.00000
      3      -2.3014      1.00000
      4       0.1083      1.00000
      5       0.6601      1.00000
      6       1.9048      1.00000
      7       3.1639     -0.00813
      8       3.6656     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3522     -0.00000
     12       6.8992     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6134      1.00000
      2      -4.2574      1.00000
      3      -2.3014      1.00000
      4       0.1083      1.00000
      5       0.6601      1.00000
      6       1.9048      1.00000
      7       3.1639     -0.00813
      8       3.6656     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3522     -0.00000
     12       6.8992     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6134      1.00000
      2      -4.2574      1.00000
      3      -2.3014      1.00000
      4       0.1083      1.00000
      5       0.6601      1.00000
      6       1.9048      1.00000
      7       3.1639     -0.00813
      8       3.6656     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3522     -0.00000
     12       6.8992     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6134      1.00000
      2      -4.2574      1.00000
      3      -2.3014      1.00000
      4       0.1083      1.00000
      5       0.6601      1.00000
      6       1.9048      1.00000
      7       3.1639     -0.00813
      8       3.6656     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3522     -0.00000
     12       6.8992     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9080      1.00000
      2      -2.8709      1.00000
      3      -1.5959      1.00000
      4      -1.5540      1.00000
      5       0.0482      1.00000
      6       0.9159      1.00000
      7       2.7012      0.75347
      8       2.9769     -0.02985
      9       3.8420     -0.00000
     10       4.7740     -0.00000
     11       6.1553     -0.00000
     12       6.4653     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9080      1.00000
      2      -2.8709      1.00000
      3      -1.5959      1.00000
      4      -1.5540      1.00000
      5       0.0482      1.00000
      6       0.9159      1.00000
      7       2.7012      0.75347
      8       2.9769     -0.02985
      9       3.8420     -0.00000
     10       4.7740     -0.00000
     11       6.1553     -0.00000
     12       6.4653     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9080      1.00000
      2      -2.8709      1.00000
      3      -1.5959      1.00000
      4      -1.5540      1.00000
      5       0.0482      1.00000
      6       0.9159      1.00000
      7       2.7012      0.75347
      8       2.9769     -0.02985
      9       3.8420     -0.00000
     10       4.7740     -0.00000
     11       6.1553     -0.00000
     12       6.4653     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1892      1.00000
      2      -1.8546      1.00000
      3      -0.2273      1.00000
      4      -0.1938      1.00000
      5      -0.0652      1.00000
      6       0.9817      1.00000
      7       1.2760      1.00000
      8       2.4487      1.02371
      9       3.6684     -0.00000
     10       3.8137     -0.00000
     11       5.9546     -0.00000
     12       6.1661     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1892      1.00000
      2      -1.8546      1.00000
      3      -0.2273      1.00000
      4      -0.1938      1.00000
      5      -0.0652      1.00000
      6       0.9817      1.00000
      7       1.2760      1.00000
      8       2.4487      1.02371
      9       3.6684     -0.00000
     10       3.8137     -0.00000
     11       5.9546     -0.00000
     12       6.1666     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1892      1.00000
      2      -1.8546      1.00000
      3      -0.2273      1.00000
      4      -0.1938      1.00000
      5      -0.0652      1.00000
      6       0.9817      1.00000
      7       1.2760      1.00000
      8       2.4487      1.02371
      9       3.6684     -0.00000
     10       3.8137     -0.00000
     11       5.9545     -0.00000
     12       6.1669     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.559   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.559   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775   0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000   0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.403 -62.170   0.000  -0.132  -0.000  -0.000  -0.013   0.000
-62.170  33.205  -0.000   0.062   0.000   0.000   0.009  -0.000
  0.000  -0.000   2.100  -0.000  -0.000  -0.326   0.000   0.000
 -0.132   0.062  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.013   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.5360: real time    114.4431
    FORNL :  cpu time      0.3408: real time      0.3462
    FORCOR:  cpu time      1.8786: real time      1.8900
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.643E-06 0.141E-06 0.155E+03   0.412E-13 0.249E-13 -.154E+03   0.357E-06 -.392E-06 -.112E+01
   0.467E-05 0.147E-05 0.510E+02   -.137E-12 -.782E-13 -.514E+02   -.609E-05 -.177E-05 0.502E+00
   0.152E-05 0.163E-06 -.527E+02   0.133E-12 0.826E-13 0.530E+02   -.549E-06 0.526E-06 -.220E+00
   -.468E-06 -.255E-05 -.154E+03   -.371E-13 -.245E-13 0.153E+03   0.692E-06 0.263E-05 0.813E+00
 -----------------------------------------------------------------------------------------------
   0.724E-05 0.259E-06 0.236E-03   0.721E-15 0.484E-14 0.000E+00   -.559E-05 0.992E-06 -.228E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.153774
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.137570
      2.85746      1.64976      4.65419         0.000002      0.000001      0.005929
      0.00000      0.00000      7.05138        -0.000000     -0.000000      0.010275
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.023327


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97643749 eV

  energy  without entropy=      -10.97735985  energy(sigma->0) =      -10.97674494
 
 d Force = 0.1547227E-04[ 0.173E-04, 0.136E-04]  d Energy = 0.1906592E-04-0.359E-05
 d Force = 0.2231515E+00[ 0.223E+00, 0.223E+00]  d Ewald  = 0.2231515E+00-0.453E-09


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


    POTLOK:  cpu time      1.8794: real time      1.8909


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.679E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7516
 eigenvalue spectrum of G is  1.7516


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


    WAVPRE:  cpu time      0.0054: real time      0.0532
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0340: real time      0.0341
    POTLOK:  cpu time      1.8795: real time      1.8915
    EDDIAG:  cpu time    154.2683: real time    155.6583
    CHARGE:  cpu time      0.1544: real time      0.1558
 writing wavefunctions
     LOOP+:  cpu time   1209.5146: real time   1220.7725


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


    POTLOK:  cpu time      0.6442: real time      0.6501
    SETDIJ:  cpu time      1.2312: real time      1.2367
    TRIAL :  cpu time    154.0439: real time    155.4326
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1545: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.0809: real time    157.4833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3602178E-03  (-0.1063244E-02)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0020319 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.38620379
  -Hartree energ DENC   =      -501.73087632
  -exchange      EXHF   =        26.42922648
  -V(xc)+E(xc)   XCENC  =       -66.91183864
  PAW double counting   =     81860.97641678   -81780.20923430
  entropy T*S    EENTRO =         0.00100679
  eigenvalues    EBANDS =       -34.82637206
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97607162 eV

  energy without entropy =      -10.97707841  energy(sigma->0) =      -10.97640722
  exchange ACFDT corr.  =        -0.00143167  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2322: real time      1.2381
    TRIAL :  cpu time    154.2402: real time    155.6200
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1550: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.2731: real time    157.6659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2447858E-03  (-0.2815546E-04)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0020304 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.38620379
  -Hartree energ DENC   =      -501.73989912
  -exchange      EXHF   =        26.42953592
  -V(xc)+E(xc)   XCENC  =       -66.91175440
  PAW double counting   =     81862.04780125   -81781.28062182
  entropy T*S    EENTRO =         0.00100106
  eigenvalues    EBANDS =       -34.81802198
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97631640 eV

  energy without entropy =      -10.97731747  energy(sigma->0) =      -10.97665009
  exchange ACFDT corr.  =        -0.00141202  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6482
    SETDIJ:  cpu time      1.2351: real time      1.2407
    TRIAL :  cpu time    153.9838: real time    155.3668
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1546: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    156.0183: real time    157.4144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2480173E-04  (-0.2780256E-03)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0020293 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.38620379
  -Hartree energ DENC   =      -501.73742474
  -exchange      EXHF   =        26.42959085
  -V(xc)+E(xc)   XCENC  =       -66.91173810
  PAW double counting   =     81864.71241856   -81783.94522696
  entropy T*S    EENTRO =         0.00097745
  eigenvalues    EBANDS =       -34.82059883
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97634121 eV

  energy without entropy =      -10.97731865  energy(sigma->0) =      -10.97666702
  exchange ACFDT corr.  =        -0.00141488  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2318: real time      1.2375
    TRIAL :  cpu time    154.1083: real time    155.4925
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.1402: real time    157.5373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5808263E-04  (-0.1102824E-04)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0020278 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.38620379
  -Hartree energ DENC   =      -501.73315034
  -exchange      EXHF   =        26.42951575
  -V(xc)+E(xc)   XCENC  =       -66.91175703
  PAW double counting   =     81867.64891330   -81786.88173335
  entropy T*S    EENTRO =         0.00097899
  eigenvalues    EBANDS =       -34.82480201
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97639929 eV

  energy without entropy =      -10.97737828  energy(sigma->0) =      -10.97672562
  exchange ACFDT corr.  =        -0.00142712  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6486
    SETDIJ:  cpu time      1.2338: real time      1.2393
    TRIAL :  cpu time    154.3377: real time    155.7247
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1542: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    156.3714: real time    157.7713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9780575E-05  (-0.7253995E-04)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0020263 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.38620379
  -Hartree energ DENC   =      -501.73773615
  -exchange      EXHF   =        26.42956756
  -V(xc)+E(xc)   XCENC  =       -66.91174265
  PAW double counting   =     81869.45364564   -81788.68646589
  entropy T*S    EENTRO =         0.00099018
  eigenvalues    EBANDS =       -34.82029350
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97640907 eV

  energy without entropy =      -10.97739925  energy(sigma->0) =      -10.97673913
  exchange ACFDT corr.  =        -0.00142623  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2289: real time      1.2344
    TRIAL :  cpu time    154.3811: real time    155.7595
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1546: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    156.4099: real time    157.8012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1366096E-04  (-0.4369247E-05)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0020252 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.38620379
  -Hartree energ DENC   =      -501.74269412
  -exchange      EXHF   =        26.42964711
  -V(xc)+E(xc)   XCENC  =       -66.91172202
  PAW double counting   =     81870.62399815   -81789.85680426
  entropy T*S    EENTRO =         0.00098787
  eigenvalues    EBANDS =       -34.81547473
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642273 eV

  energy without entropy =      -10.97741060  energy(sigma->0) =      -10.97675202
  exchange ACFDT corr.  =        -0.00142033  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2307: real time      1.2361
    TRIAL :  cpu time    154.1127: real time    155.4825
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.1442: real time    157.5271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3799418E-05  (-0.1886845E-04)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0020244 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.38620379
  -Hartree energ DENC   =      -501.74051456
  -exchange      EXHF   =        26.42962343
  -V(xc)+E(xc)   XCENC  =       -66.91173054
  PAW double counting   =     81871.99685585   -81791.22966242
  entropy T*S    EENTRO =         0.00098050
  eigenvalues    EBANDS =       -34.81762312
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642653 eV

  energy without entropy =      -10.97740703  energy(sigma->0) =      -10.97675336
  exchange ACFDT corr.  =        -0.00142151  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6478
    SETDIJ:  cpu time      1.2273: real time      1.2330
    TRIAL :  cpu time    154.2547: real time    155.6312
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.1159: real time    155.4905
    CHARGE:  cpu time      0.1549: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    310.3979: real time    313.1621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3028035E-05  (-0.1622260E-05)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0020237 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.38620379
  -Hartree energ DENC   =      -501.73610061
  -exchange      EXHF   =        26.42956099
  -V(xc)+E(xc)   XCENC  =       -66.91174841
  PAW double counting   =     81873.34577310   -81792.57858411
  entropy T*S    EENTRO =         0.00098054
  eigenvalues    EBANDS =       -34.82195216
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642956 eV

  energy without entropy =      -10.97741010  energy(sigma->0) =      -10.97675640
  exchange ACFDT corr.  =        -0.00142534  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9783


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4783       2 -70.3913       3 -70.3958       4 -70.4874
 
 
 
 E-fermi :   2.7659     XC(G=0):  -4.7899     alpha+bet : -8.1680

 Fermi energy:         2.7659314824

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3426      1.00000
      2     -10.0020      1.00000
      3      -8.0494      1.00000
      4      -5.2736      1.00000
      5      -1.9502      1.00000
      6       1.9662      1.00000
      7       4.4974     -0.00000
      8       6.5217     -0.00000
      9       6.6823     -0.00000
     10      10.8171      0.00000
     11      10.8532      0.00000
     12      15.5637      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0423      1.00000
      2      -9.7007      1.00000
      3      -7.7460      1.00000
      4      -4.9642      1.00000
      5      -1.6463      1.00000
      6       2.2676      1.00119
      7       4.7540     -0.00000
      8       6.7712     -0.00000
      9       6.9263     -0.00000
     10      10.9585      0.00000
     11      11.0685      0.00000
     12      11.9864      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0423      1.00000
      2      -9.7007      1.00000
      3      -7.7460      1.00000
      4      -4.9642      1.00000
      5      -1.6463      1.00000
      6       2.2676      1.00119
      7       4.7540     -0.00000
      8       6.7712     -0.00000
      9       6.9263     -0.00000
     10      10.9585      0.00000
     11      11.0685      0.00000
     12      11.9864      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0423      1.00000
      2      -9.7007      1.00000
      3      -7.7460      1.00000
      4      -4.9642      1.00000
      5      -1.6463      1.00000
      6       2.2676      1.00119
      7       4.7540     -0.00000
      8       6.7712     -0.00000
      9       6.9263     -0.00000
     10      10.9585      0.00000
     11      11.0685      0.00000
     12      11.9864      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1410      1.00000
      2      -8.7962      1.00000
      3      -6.8358      1.00000
      4      -4.0398      1.00000
      5      -0.7410      1.00000
      6       3.1186     -0.01594
      7       5.4896     -0.00000
      8       7.2235     -0.00000
      9       7.5766     -0.00000
     10       8.1008     -0.00000
     11       8.7799      0.00000
     12      10.4232      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1410      1.00000
      2      -8.7962      1.00000
      3      -6.8358      1.00000
      4      -4.0398      1.00000
      5      -0.7410      1.00000
      6       3.1186     -0.01594
      7       5.4896     -0.00000
      8       7.2235     -0.00000
      9       7.5766     -0.00000
     10       8.1008     -0.00000
     11       8.7799      0.00000
     12      10.4232      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1410      1.00000
      2      -8.7962      1.00000
      3      -6.8358      1.00000
      4      -4.0398      1.00000
      5      -0.7410      1.00000
      6       3.1186     -0.01594
      7       5.4896     -0.00000
      8       7.2235     -0.00000
      9       7.5766     -0.00000
     10       8.1008     -0.00000
     11       8.7799      0.00000
     12      10.4232      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6366      1.00000
      2      -7.2856      1.00000
      3      -5.3174      1.00000
      4      -2.5139      1.00000
      5       0.7189      1.00000
      6       3.2762     -0.00091
      7       4.5139     -0.00000
      8       5.0102     -0.00000
      9       6.4588     -0.00000
     10       6.9382     -0.00000
     11       8.7026      0.00000
     12       8.9664      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6366      1.00000
      2      -7.2856      1.00000
      3      -5.3174      1.00000
      4      -2.5139      1.00000
      5       0.7189      1.00000
      6       3.2762     -0.00091
      7       4.5139     -0.00000
      8       5.0102     -0.00000
      9       6.4588     -0.00000
     10       6.9382     -0.00000
     11       8.7025      0.00000
     12       8.9941      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6366      1.00000
      2      -7.2856      1.00000
      3      -5.3174      1.00000
      4      -2.5139      1.00000
      5       0.7189      1.00000
      6       3.2762     -0.00091
      7       4.5139     -0.00000
      8       5.0102     -0.00000
      9       6.4588     -0.00000
     10       6.9382     -0.00000
     11       8.7025      0.00000
     12       8.9882      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5230      1.00000
      2      -5.1645      1.00000
      3      -3.2019      1.00000
      4      -0.7599      1.00000
      5      -0.2215      1.00000
      6       1.0718      1.00000
      7       2.8586      0.15129
      8       3.0714     -0.02649
      9       5.5289     -0.00000
     10       6.4987     -0.00000
     11       8.2709      0.00000
     12       8.6888      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5230      1.00000
      2      -5.1645      1.00000
      3      -3.2019      1.00000
      4      -0.7599      1.00000
      5      -0.2215      1.00000
      6       1.0718      1.00000
      7       2.8586      0.15130
      8       3.0714     -0.02649
      9       5.5289     -0.00000
     10       6.4987     -0.00000
     11       8.2709      0.00000
     12       8.8252      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5230      1.00000
      2      -5.1645      1.00000
      3      -3.2019      1.00000
      4      -0.7599      1.00000
      5      -0.2215      1.00000
      6       1.0718      1.00000
      7       2.8586      0.15129
      8       3.0714     -0.02649
      9       5.5289     -0.00000
     10       6.4987     -0.00000
     11       8.2709      0.00000
     12       8.6812      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8132      1.00000
      2      -3.7846      1.00000
      3      -2.4936      1.00000
      4      -2.4415      1.00000
      5      -0.8112      1.00000
      6       0.0372      1.00000
      7       2.3614      1.00744
      8       2.6213      0.96759
      9       5.2602     -0.00000
     10       5.6544     -0.00000
     11       8.4229      0.00000
     12       9.1741      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8132      1.00000
      2      -3.7846      1.00000
      3      -2.4936      1.00000
      4      -2.4415      1.00000
      5      -0.8112      1.00000
      6       0.0372      1.00000
      7       2.3614      1.00744
      8       2.6213      0.96759
      9       5.2602     -0.00000
     10       5.6544     -0.00000
     11       8.4229      0.00000
     12       9.0087      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8132      1.00000
      2      -3.7846      1.00000
      3      -2.4936      1.00000
      4      -2.4415      1.00000
      5      -0.8112      1.00000
      6       0.0372      1.00000
      7       2.3614      1.00744
      8       2.6213      0.96759
      9       5.2602     -0.00000
     10       5.6544     -0.00000
     11       8.4229      0.00000
     12       8.9961      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4415      1.00000
      2      -9.0978      1.00000
      3      -7.1393      1.00000
      4      -4.3473      1.00000
      5      -1.0416      1.00000
      6       2.8452      0.19295
      7       5.2562     -0.00000
      8       7.2500     -0.00000
      9       7.3850     -0.00000
     10       9.9293      0.00000
     11       9.9654      0.00000
     12      10.8825      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4415      1.00000
      2      -9.0978      1.00000
      3      -7.1393      1.00000
      4      -4.3473      1.00000
      5      -1.0416      1.00000
      6       2.8452      0.19295
      7       5.2562     -0.00000
      8       7.2500     -0.00000
      9       7.3850     -0.00000
     10       9.9293      0.00000
     11       9.9654      0.00000
     12      10.8805      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4415      1.00000
      2      -9.0978      1.00000
      3      -7.1393      1.00000
      4      -4.3473      1.00000
      5      -1.0416      1.00000
      6       2.8452      0.19295
      7       5.2562     -0.00000
      8       7.2500     -0.00000
      9       7.3850     -0.00000
     10       9.9293      0.00000
     11       9.9654      0.00000
     12      10.8838      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2388      1.00000
      2      -7.8904      1.00000
      3      -5.9248      1.00000
      4      -3.1202      1.00000
      5       0.1517      1.00000
      6       3.8625     -0.00000
      7       5.6137     -0.00000
      8       6.4150     -0.00000
      9       6.9423     -0.00000
     10       8.0049     -0.00000
     11       8.3983      0.00000
     12       8.5525      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2388      1.00000
      2      -7.8904      1.00000
      3      -5.9248      1.00000
      4      -3.1202      1.00000
      5       0.1517      1.00000
      6       3.8625     -0.00000
      7       5.6137     -0.00000
      8       6.4150     -0.00000
      9       6.9423     -0.00000
     10       8.0049     -0.00000
     11       8.3983      0.00000
     12       8.5525      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2388      1.00000
      2      -7.8904      1.00000
      3      -5.9248      1.00000
      4      -3.1202      1.00000
      5       0.1517      1.00000
      6       3.8625     -0.00000
      7       5.6137     -0.00000
      8       6.4150     -0.00000
      9       6.9423     -0.00000
     10       8.0049     -0.00000
     11       8.3983      0.00000
     12       8.5525      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2388      1.00000
      2      -7.8904      1.00000
      3      -5.9248      1.00000
      4      -3.1202      1.00000
      5       0.1517      1.00000
      6       3.8625     -0.00000
      7       5.6137     -0.00000
      8       6.4150     -0.00000
      9       6.9423     -0.00000
     10       8.0049     -0.00000
     11       8.3983      0.00000
     12       8.5525      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2388      1.00000
      2      -7.8904      1.00000
      3      -5.9248      1.00000
      4      -3.1202      1.00000
      5       0.1517      1.00000
      6       3.8625     -0.00000
      7       5.6137     -0.00000
      8       6.4150     -0.00000
      9       6.9423     -0.00000
     10       8.0049     -0.00000
     11       8.3983      0.00000
     12       8.5525      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2388      1.00000
      2      -7.8904      1.00000
      3      -5.9248      1.00000
      4      -3.1202      1.00000
      5       0.1517      1.00000
      6       3.8625     -0.00000
      7       5.6137     -0.00000
      8       6.4150     -0.00000
      9       6.9423     -0.00000
     10       8.0049     -0.00000
     11       8.3983      0.00000
     12       8.5525      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4298      1.00000
      2      -6.0745      1.00000
      3      -4.1041      1.00000
      4      -1.3239      1.00000
      5       1.3654      1.00000
      6       2.1572      1.00007
      7       3.1413     -0.01172
      8       4.8903     -0.00000
      9       5.6174     -0.00000
     10       7.0879     -0.00000
     11       7.4617     -0.00000
     12       8.0167     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4298      1.00000
      2      -6.0745      1.00000
      3      -4.1041      1.00000
      4      -1.3239      1.00000
      5       1.3654      1.00000
      6       2.1572      1.00007
      7       3.1413     -0.01172
      8       4.8903     -0.00000
      9       5.6174     -0.00000
     10       7.0879     -0.00000
     11       7.4617     -0.00000
     12       8.0167     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4298      1.00000
      2      -6.0745      1.00000
      3      -4.1041      1.00000
      4      -1.3239      1.00000
      5       1.3654      1.00000
      6       2.1572      1.00007
      7       3.1413     -0.01172
      8       4.8903     -0.00000
      9       5.6174     -0.00000
     10       7.0879     -0.00000
     11       7.4617     -0.00000
     12       8.0167     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4298      1.00000
      2      -6.0745      1.00000
      3      -4.1041      1.00000
      4      -1.3239      1.00000
      5       1.3654      1.00000
      6       2.1572      1.00007
      7       3.1413     -0.01172
      8       4.8903     -0.00000
      9       5.6174     -0.00000
     10       7.0879     -0.00000
     11       7.4617     -0.00000
     12       8.0167     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4298      1.00000
      2      -6.0745      1.00000
      3      -4.1041      1.00000
      4      -1.3239      1.00000
      5       1.3654      1.00000
      6       2.1572      1.00007
      7       3.1413     -0.01172
      8       4.8903     -0.00000
      9       5.6174     -0.00000
     10       7.0879     -0.00000
     11       7.4617     -0.00000
     12       8.0167     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4298      1.00000
      2      -6.0745      1.00000
      3      -4.1041      1.00000
      4      -1.3239      1.00000
      5       1.3654      1.00000
      6       2.1572      1.00007
      7       3.1413     -0.01172
      8       4.8903     -0.00000
      9       5.6174     -0.00000
     10       7.0879     -0.00000
     11       7.4617     -0.00000
     12       8.0167     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0086      1.00000
      2      -3.6528      1.00000
      3      -2.0004      1.00000
      4      -1.7612      1.00000
      5      -0.6164      1.00000
      6       1.0858      1.00000
      7       1.7273      1.00000
      8       4.1129     -0.00000
      9       4.3512     -0.00000
     10       6.5810     -0.00000
     11       7.0475     -0.00000
     12       7.8174     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0086      1.00000
      2      -3.6528      1.00000
      3      -2.0004      1.00000
      4      -1.7612      1.00000
      5      -0.6164      1.00000
      6       1.0858      1.00000
      7       1.7273      1.00000
      8       4.1129     -0.00000
      9       4.3512     -0.00000
     10       6.5810     -0.00000
     11       7.0475     -0.00000
     12       7.8174     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0086      1.00000
      2      -3.6528      1.00000
      3      -2.0004      1.00000
      4      -1.7612      1.00000
      5      -0.6164      1.00000
      6       1.0858      1.00000
      7       1.7273      1.00000
      8       4.1129     -0.00000
      9       4.3512     -0.00000
     10       6.5810     -0.00000
     11       7.0475     -0.00000
     12       7.8174     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0086      1.00000
      2      -3.6528      1.00000
      3      -2.0004      1.00000
      4      -1.7612      1.00000
      5      -0.6164      1.00000
      6       1.0858      1.00000
      7       1.7273      1.00000
      8       4.1129     -0.00000
      9       4.3512     -0.00000
     10       6.5810     -0.00000
     11       7.0475     -0.00000
     12       7.8174     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0086      1.00000
      2      -3.6528      1.00000
      3      -2.0004      1.00000
      4      -1.7612      1.00000
      5      -0.6164      1.00000
      6       1.0858      1.00000
      7       1.7273      1.00000
      8       4.1129     -0.00000
      9       4.3512     -0.00000
     10       6.5810     -0.00000
     11       7.0475     -0.00000
     12       7.8174     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0086      1.00000
      2      -3.6528      1.00000
      3      -2.0004      1.00000
      4      -1.7612      1.00000
      5      -0.6164      1.00000
      6       1.0858      1.00000
      7       1.7273      1.00000
      8       4.1129     -0.00000
      9       4.3512     -0.00000
     10       6.5810     -0.00000
     11       7.0475     -0.00000
     12       7.8174     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7317      1.00000
      2      -6.3779      1.00000
      3      -4.4067      1.00000
      4      -1.6072      1.00000
      5       1.5678      1.00000
      6       4.0031     -0.00000
      7       4.2587     -0.00000
      8       5.2930     -0.00000
      9       5.5143     -0.00000
     10       5.9965     -0.00000
     11       7.0943     -0.00000
     12       7.3942     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7317      1.00000
      2      -6.3779      1.00000
      3      -4.4067      1.00000
      4      -1.6072      1.00000
      5       1.5678      1.00000
      6       4.0031     -0.00000
      7       4.2587     -0.00000
      8       5.2930     -0.00000
      9       5.5143     -0.00000
     10       5.9965     -0.00000
     11       7.0943     -0.00000
     12       7.3942     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7317      1.00000
      2      -6.3779      1.00000
      3      -4.4067      1.00000
      4      -1.6072      1.00000
      5       1.5678      1.00000
      6       4.0031     -0.00000
      7       4.2587     -0.00000
      8       5.2930     -0.00000
      9       5.5143     -0.00000
     10       5.9965     -0.00000
     11       7.0943     -0.00000
     12       7.3942     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6139      1.00000
      2      -4.2573      1.00000
      3      -2.3014      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1635     -0.00822
      8       3.6656     -0.00000
      9       4.0114     -0.00000
     10       4.8338     -0.00000
     11       6.3527     -0.00000
     12       6.8997     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6139      1.00000
      2      -4.2573      1.00000
      3      -2.3014      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1635     -0.00822
      8       3.6656     -0.00000
      9       4.0114     -0.00000
     10       4.8338     -0.00000
     11       6.3527     -0.00000
     12       6.8997     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6139      1.00000
      2      -4.2573      1.00000
      3      -2.3014      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1635     -0.00822
      8       3.6656     -0.00000
      9       4.0114     -0.00000
     10       4.8338     -0.00000
     11       6.3527     -0.00000
     12       6.8997     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6139      1.00000
      2      -4.2573      1.00000
      3      -2.3014      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1635     -0.00822
      8       3.6656     -0.00000
      9       4.0114     -0.00000
     10       4.8338     -0.00000
     11       6.3527     -0.00000
     12       6.8997     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6139      1.00000
      2      -4.2573      1.00000
      3      -2.3014      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1635     -0.00822
      8       3.6656     -0.00000
      9       4.0114     -0.00000
     10       4.8338     -0.00000
     11       6.3527     -0.00000
     12       6.8997     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6139      1.00000
      2      -4.2573      1.00000
      3      -2.3014      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1635     -0.00822
      8       3.6656     -0.00000
      9       4.0114     -0.00000
     10       4.8338     -0.00000
     11       6.3527     -0.00000
     12       6.8997     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9086      1.00000
      2      -2.8715      1.00000
      3      -1.5961      1.00000
      4      -1.5536      1.00000
      5       0.0482      1.00000
      6       0.9160      1.00000
      7       2.7008      0.75647
      8       2.9776     -0.03000
      9       3.8428     -0.00000
     10       4.7743     -0.00000
     11       6.1556     -0.00000
     12       6.4656     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9086      1.00000
      2      -2.8715      1.00000
      3      -1.5961      1.00000
      4      -1.5536      1.00000
      5       0.0482      1.00000
      6       0.9160      1.00000
      7       2.7008      0.75647
      8       2.9776     -0.03000
      9       3.8428     -0.00000
     10       4.7743     -0.00000
     11       6.1556     -0.00000
     12       6.4656     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9086      1.00000
      2      -2.8715      1.00000
      3      -1.5961      1.00000
      4      -1.5536      1.00000
      5       0.0482      1.00000
      6       0.9160      1.00000
      7       2.7008      0.75647
      8       2.9776     -0.03000
      9       3.8428     -0.00000
     10       4.7743     -0.00000
     11       6.1556     -0.00000
     12       6.4656     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1898      1.00000
      2      -1.8545      1.00000
      3      -0.2279      1.00000
      4      -0.1946      1.00000
      5      -0.0651      1.00000
      6       0.9820      1.00000
      7       1.2761      1.00000
      8       2.4488      1.02367
      9       3.6694     -0.00000
     10       3.8138     -0.00000
     11       5.9558     -0.00000
     12       6.1660     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1898      1.00000
      2      -1.8545      1.00000
      3      -0.2279      1.00000
      4      -0.1946      1.00000
      5      -0.0651      1.00000
      6       0.9820      1.00000
      7       1.2761      1.00000
      8       2.4488      1.02367
      9       3.6694     -0.00000
     10       3.8138     -0.00000
     11       5.9551     -0.00000
     12       6.1573     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1898      1.00000
      2      -1.8545      1.00000
      3      -0.2279      1.00000
      4      -0.1946      1.00000
      5      -0.0651      1.00000
      6       0.9820      1.00000
      7       1.2761      1.00000
      8       2.4488      1.02367
      9       3.6694     -0.00000
     10       3.8138     -0.00000
     11       5.9547     -0.00000
     12       6.1659     -0.00000
 Fermi energy:         2.7659314824

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3426      1.00000
      2     -10.0020      1.00000
      3      -8.0494      1.00000
      4      -5.2736      1.00000
      5      -1.9502      1.00000
      6       1.9662      1.00000
      7       4.4974     -0.00000
      8       6.5217     -0.00000
      9       6.6823     -0.00000
     10      10.8171      0.00000
     11      10.8532      0.00000
     12      15.5935      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0423      1.00000
      2      -9.7007      1.00000
      3      -7.7460      1.00000
      4      -4.9642      1.00000
      5      -1.6463      1.00000
      6       2.2676      1.00119
      7       4.7540     -0.00000
      8       6.7712     -0.00000
      9       6.9263     -0.00000
     10      10.9585      0.00000
     11      11.0685      0.00000
     12      11.9864      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0423      1.00000
      2      -9.7007      1.00000
      3      -7.7460      1.00000
      4      -4.9642      1.00000
      5      -1.6463      1.00000
      6       2.2676      1.00119
      7       4.7540     -0.00000
      8       6.7712     -0.00000
      9       6.9263     -0.00000
     10      10.9585      0.00000
     11      11.0685      0.00000
     12      11.9864      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0423      1.00000
      2      -9.7007      1.00000
      3      -7.7460      1.00000
      4      -4.9642      1.00000
      5      -1.6463      1.00000
      6       2.2676      1.00119
      7       4.7540     -0.00000
      8       6.7712     -0.00000
      9       6.9263     -0.00000
     10      10.9585      0.00000
     11      11.0685      0.00000
     12      11.9864      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1410      1.00000
      2      -8.7962      1.00000
      3      -6.8358      1.00000
      4      -4.0398      1.00000
      5      -0.7410      1.00000
      6       3.1186     -0.01594
      7       5.4896     -0.00000
      8       7.2235     -0.00000
      9       7.5766     -0.00000
     10       8.1008     -0.00000
     11       8.7799      0.00000
     12      10.4232      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1410      1.00000
      2      -8.7962      1.00000
      3      -6.8358      1.00000
      4      -4.0398      1.00000
      5      -0.7410      1.00000
      6       3.1186     -0.01594
      7       5.4896     -0.00000
      8       7.2235     -0.00000
      9       7.5766     -0.00000
     10       8.1008     -0.00000
     11       8.7799      0.00000
     12      10.4232      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1410      1.00000
      2      -8.7962      1.00000
      3      -6.8358      1.00000
      4      -4.0398      1.00000
      5      -0.7410      1.00000
      6       3.1186     -0.01594
      7       5.4896     -0.00000
      8       7.2235     -0.00000
      9       7.5766     -0.00000
     10       8.1008     -0.00000
     11       8.7799      0.00000
     12      10.4232      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6366      1.00000
      2      -7.2856      1.00000
      3      -5.3174      1.00000
      4      -2.5139      1.00000
      5       0.7189      1.00000
      6       3.2762     -0.00091
      7       4.5139     -0.00000
      8       5.0102     -0.00000
      9       6.4588     -0.00000
     10       6.9382     -0.00000
     11       8.7028      0.00000
     12       9.0557      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6366      1.00000
      2      -7.2856      1.00000
      3      -5.3174      1.00000
      4      -2.5139      1.00000
      5       0.7189      1.00000
      6       3.2762     -0.00091
      7       4.5139     -0.00000
      8       5.0102     -0.00000
      9       6.4588     -0.00000
     10       6.9382     -0.00000
     11       8.7026      0.00000
     12       9.0549      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6366      1.00000
      2      -7.2856      1.00000
      3      -5.3174      1.00000
      4      -2.5139      1.00000
      5       0.7189      1.00000
      6       3.2762     -0.00091
      7       4.5139     -0.00000
      8       5.0102     -0.00000
      9       6.4588     -0.00000
     10       6.9382     -0.00000
     11       8.7026      0.00000
     12       9.0431      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5230      1.00000
      2      -5.1645      1.00000
      3      -3.2019      1.00000
      4      -0.7599      1.00000
      5      -0.2215      1.00000
      6       1.0718      1.00000
      7       2.8586      0.15129
      8       3.0714     -0.02649
      9       5.5289     -0.00000
     10       6.4987     -0.00000
     11       8.2709      0.00000
     12       8.6811      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5230      1.00000
      2      -5.1645      1.00000
      3      -3.2019      1.00000
      4      -0.7599      1.00000
      5      -0.2215      1.00000
      6       1.0718      1.00000
      7       2.8586      0.15129
      8       3.0714     -0.02649
      9       5.5289     -0.00000
     10       6.4987     -0.00000
     11       8.2709      0.00000
     12       8.6812      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5230      1.00000
      2      -5.1645      1.00000
      3      -3.2019      1.00000
      4      -0.7599      1.00000
      5      -0.2215      1.00000
      6       1.0718      1.00000
      7       2.8586      0.15129
      8       3.0714     -0.02649
      9       5.5289     -0.00000
     10       6.4987     -0.00000
     11       8.2709      0.00000
     12       8.6811      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8132      1.00000
      2      -3.7846      1.00000
      3      -2.4936      1.00000
      4      -2.4415      1.00000
      5      -0.8112      1.00000
      6       0.0372      1.00000
      7       2.3614      1.00744
      8       2.6213      0.96759
      9       5.2602     -0.00000
     10       5.6544     -0.00000
     11       8.4229      0.00000
     12       8.9949      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8132      1.00000
      2      -3.7846      1.00000
      3      -2.4936      1.00000
      4      -2.4415      1.00000
      5      -0.8112      1.00000
      6       0.0372      1.00000
      7       2.3614      1.00744
      8       2.6213      0.96759
      9       5.2602     -0.00000
     10       5.6544     -0.00000
     11       8.4229      0.00000
     12       8.9988      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8132      1.00000
      2      -3.7846      1.00000
      3      -2.4936      1.00000
      4      -2.4415      1.00000
      5      -0.8112      1.00000
      6       0.0372      1.00000
      7       2.3614      1.00744
      8       2.6213      0.96759
      9       5.2602     -0.00000
     10       5.6544     -0.00000
     11       8.4229      0.00000
     12       8.9958      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4415      1.00000
      2      -9.0978      1.00000
      3      -7.1393      1.00000
      4      -4.3473      1.00000
      5      -1.0416      1.00000
      6       2.8452      0.19295
      7       5.2562     -0.00000
      8       7.2500     -0.00000
      9       7.3850     -0.00000
     10       9.9293      0.00000
     11       9.9654      0.00000
     12      10.8683      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4415      1.00000
      2      -9.0978      1.00000
      3      -7.1393      1.00000
      4      -4.3473      1.00000
      5      -1.0416      1.00000
      6       2.8452      0.19294
      7       5.2562     -0.00000
      8       7.2500     -0.00000
      9       7.3850     -0.00000
     10       9.9293      0.00000
     11       9.9654      0.00000
     12      10.8493      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4415      1.00000
      2      -9.0978      1.00000
      3      -7.1393      1.00000
      4      -4.3473      1.00000
      5      -1.0416      1.00000
      6       2.8452      0.19294
      7       5.2562     -0.00000
      8       7.2500     -0.00000
      9       7.3850     -0.00000
     10       9.9293      0.00000
     11       9.9654      0.00000
     12      10.8624      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2388      1.00000
      2      -7.8904      1.00000
      3      -5.9248      1.00000
      4      -3.1202      1.00000
      5       0.1517      1.00000
      6       3.8625     -0.00000
      7       5.6137     -0.00000
      8       6.4150     -0.00000
      9       6.9423     -0.00000
     10       8.0049     -0.00000
     11       8.3983      0.00000
     12       8.5525      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2388      1.00000
      2      -7.8904      1.00000
      3      -5.9248      1.00000
      4      -3.1202      1.00000
      5       0.1517      1.00000
      6       3.8625     -0.00000
      7       5.6137     -0.00000
      8       6.4150     -0.00000
      9       6.9423     -0.00000
     10       8.0049     -0.00000
     11       8.3983      0.00000
     12       8.5525      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2388      1.00000
      2      -7.8904      1.00000
      3      -5.9248      1.00000
      4      -3.1202      1.00000
      5       0.1517      1.00000
      6       3.8625     -0.00000
      7       5.6137     -0.00000
      8       6.4150     -0.00000
      9       6.9423     -0.00000
     10       8.0049     -0.00000
     11       8.3983      0.00000
     12       8.5525      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2388      1.00000
      2      -7.8904      1.00000
      3      -5.9248      1.00000
      4      -3.1202      1.00000
      5       0.1517      1.00000
      6       3.8625     -0.00000
      7       5.6137     -0.00000
      8       6.4150     -0.00000
      9       6.9423     -0.00000
     10       8.0049     -0.00000
     11       8.3983      0.00000
     12       8.5525      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2388      1.00000
      2      -7.8904      1.00000
      3      -5.9248      1.00000
      4      -3.1202      1.00000
      5       0.1517      1.00000
      6       3.8625     -0.00000
      7       5.6137     -0.00000
      8       6.4150     -0.00000
      9       6.9423     -0.00000
     10       8.0049     -0.00000
     11       8.3983      0.00000
     12       8.5525      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2388      1.00000
      2      -7.8904      1.00000
      3      -5.9248      1.00000
      4      -3.1202      1.00000
      5       0.1517      1.00000
      6       3.8625     -0.00000
      7       5.6137     -0.00000
      8       6.4150     -0.00000
      9       6.9423     -0.00000
     10       8.0049     -0.00000
     11       8.3983      0.00000
     12       8.5525      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4298      1.00000
      2      -6.0745      1.00000
      3      -4.1041      1.00000
      4      -1.3239      1.00000
      5       1.3654      1.00000
      6       2.1572      1.00007
      7       3.1413     -0.01172
      8       4.8903     -0.00000
      9       5.6174     -0.00000
     10       7.0879     -0.00000
     11       7.4617     -0.00000
     12       8.0167     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4298      1.00000
      2      -6.0745      1.00000
      3      -4.1041      1.00000
      4      -1.3239      1.00000
      5       1.3654      1.00000
      6       2.1572      1.00007
      7       3.1413     -0.01172
      8       4.8903     -0.00000
      9       5.6174     -0.00000
     10       7.0879     -0.00000
     11       7.4617     -0.00000
     12       8.0167     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4298      1.00000
      2      -6.0745      1.00000
      3      -4.1041      1.00000
      4      -1.3239      1.00000
      5       1.3654      1.00000
      6       2.1572      1.00007
      7       3.1413     -0.01172
      8       4.8903     -0.00000
      9       5.6174     -0.00000
     10       7.0879     -0.00000
     11       7.4617     -0.00000
     12       8.0167     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4298      1.00000
      2      -6.0745      1.00000
      3      -4.1041      1.00000
      4      -1.3239      1.00000
      5       1.3654      1.00000
      6       2.1572      1.00007
      7       3.1413     -0.01172
      8       4.8903     -0.00000
      9       5.6174     -0.00000
     10       7.0879     -0.00000
     11       7.4617     -0.00000
     12       8.0167     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4298      1.00000
      2      -6.0745      1.00000
      3      -4.1041      1.00000
      4      -1.3239      1.00000
      5       1.3654      1.00000
      6       2.1572      1.00007
      7       3.1413     -0.01172
      8       4.8903     -0.00000
      9       5.6174     -0.00000
     10       7.0879     -0.00000
     11       7.4617     -0.00000
     12       8.0167     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4298      1.00000
      2      -6.0745      1.00000
      3      -4.1041      1.00000
      4      -1.3239      1.00000
      5       1.3654      1.00000
      6       2.1572      1.00007
      7       3.1413     -0.01172
      8       4.8903     -0.00000
      9       5.6174     -0.00000
     10       7.0879     -0.00000
     11       7.4617     -0.00000
     12       8.0167     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0086      1.00000
      2      -3.6528      1.00000
      3      -2.0004      1.00000
      4      -1.7612      1.00000
      5      -0.6164      1.00000
      6       1.0858      1.00000
      7       1.7273      1.00000
      8       4.1129     -0.00000
      9       4.3512     -0.00000
     10       6.5810     -0.00000
     11       7.0475     -0.00000
     12       7.8174     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0086      1.00000
      2      -3.6528      1.00000
      3      -2.0004      1.00000
      4      -1.7612      1.00000
      5      -0.6164      1.00000
      6       1.0858      1.00000
      7       1.7273      1.00000
      8       4.1129     -0.00000
      9       4.3512     -0.00000
     10       6.5810     -0.00000
     11       7.0475     -0.00000
     12       7.8174     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0086      1.00000
      2      -3.6528      1.00000
      3      -2.0004      1.00000
      4      -1.7612      1.00000
      5      -0.6164      1.00000
      6       1.0858      1.00000
      7       1.7273      1.00000
      8       4.1129     -0.00000
      9       4.3512     -0.00000
     10       6.5810     -0.00000
     11       7.0475     -0.00000
     12       7.8174     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0086      1.00000
      2      -3.6528      1.00000
      3      -2.0004      1.00000
      4      -1.7612      1.00000
      5      -0.6164      1.00000
      6       1.0858      1.00000
      7       1.7273      1.00000
      8       4.1129     -0.00000
      9       4.3512     -0.00000
     10       6.5810     -0.00000
     11       7.0475     -0.00000
     12       7.8174     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0086      1.00000
      2      -3.6528      1.00000
      3      -2.0004      1.00000
      4      -1.7612      1.00000
      5      -0.6164      1.00000
      6       1.0858      1.00000
      7       1.7273      1.00000
      8       4.1129     -0.00000
      9       4.3512     -0.00000
     10       6.5810     -0.00000
     11       7.0475     -0.00000
     12       7.8174     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0086      1.00000
      2      -3.6528      1.00000
      3      -2.0004      1.00000
      4      -1.7612      1.00000
      5      -0.6164      1.00000
      6       1.0858      1.00000
      7       1.7273      1.00000
      8       4.1129     -0.00000
      9       4.3512     -0.00000
     10       6.5810     -0.00000
     11       7.0475     -0.00000
     12       7.8174     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7317      1.00000
      2      -6.3779      1.00000
      3      -4.4067      1.00000
      4      -1.6072      1.00000
      5       1.5678      1.00000
      6       4.0031     -0.00000
      7       4.2587     -0.00000
      8       5.2930     -0.00000
      9       5.5143     -0.00000
     10       5.9965     -0.00000
     11       7.0943     -0.00000
     12       7.3942     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7317      1.00000
      2      -6.3779      1.00000
      3      -4.4067      1.00000
      4      -1.6072      1.00000
      5       1.5678      1.00000
      6       4.0031     -0.00000
      7       4.2587     -0.00000
      8       5.2930     -0.00000
      9       5.5143     -0.00000
     10       5.9965     -0.00000
     11       7.0943     -0.00000
     12       7.3942     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7317      1.00000
      2      -6.3779      1.00000
      3      -4.4067      1.00000
      4      -1.6072      1.00000
      5       1.5678      1.00000
      6       4.0031     -0.00000
      7       4.2587     -0.00000
      8       5.2930     -0.00000
      9       5.5143     -0.00000
     10       5.9965     -0.00000
     11       7.0943     -0.00000
     12       7.3942     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6139      1.00000
      2      -4.2573      1.00000
      3      -2.3014      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1635     -0.00822
      8       3.6656     -0.00000
      9       4.0114     -0.00000
     10       4.8338     -0.00000
     11       6.3527     -0.00000
     12       6.8997     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6139      1.00000
      2      -4.2573      1.00000
      3      -2.3014      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1635     -0.00822
      8       3.6656     -0.00000
      9       4.0114     -0.00000
     10       4.8338     -0.00000
     11       6.3527     -0.00000
     12       6.8997     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6139      1.00000
      2      -4.2573      1.00000
      3      -2.3014      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1635     -0.00822
      8       3.6656     -0.00000
      9       4.0114     -0.00000
     10       4.8338     -0.00000
     11       6.3527     -0.00000
     12       6.8997     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6139      1.00000
      2      -4.2573      1.00000
      3      -2.3014      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1635     -0.00822
      8       3.6656     -0.00000
      9       4.0114     -0.00000
     10       4.8338     -0.00000
     11       6.3527     -0.00000
     12       6.8997     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6139      1.00000
      2      -4.2573      1.00000
      3      -2.3014      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1635     -0.00822
      8       3.6656     -0.00000
      9       4.0114     -0.00000
     10       4.8338     -0.00000
     11       6.3527     -0.00000
     12       6.8997     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6139      1.00000
      2      -4.2573      1.00000
      3      -2.3014      1.00000
      4       0.1084      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1635     -0.00822
      8       3.6656     -0.00000
      9       4.0114     -0.00000
     10       4.8338     -0.00000
     11       6.3527     -0.00000
     12       6.8997     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9086      1.00000
      2      -2.8715      1.00000
      3      -1.5961      1.00000
      4      -1.5536      1.00000
      5       0.0482      1.00000
      6       0.9161      1.00000
      7       2.7008      0.75647
      8       2.9776     -0.03000
      9       3.8428     -0.00000
     10       4.7743     -0.00000
     11       6.1556     -0.00000
     12       6.4656     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9086      1.00000
      2      -2.8715      1.00000
      3      -1.5961      1.00000
      4      -1.5536      1.00000
      5       0.0482      1.00000
      6       0.9160      1.00000
      7       2.7008      0.75647
      8       2.9776     -0.03000
      9       3.8428     -0.00000
     10       4.7743     -0.00000
     11       6.1556     -0.00000
     12       6.4656     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9086      1.00000
      2      -2.8715      1.00000
      3      -1.5961      1.00000
      4      -1.5536      1.00000
      5       0.0482      1.00000
      6       0.9160      1.00000
      7       2.7008      0.75647
      8       2.9776     -0.03000
      9       3.8428     -0.00000
     10       4.7743     -0.00000
     11       6.1556     -0.00000
     12       6.4656     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1898      1.00000
      2      -1.8545      1.00000
      3      -0.2279      1.00000
      4      -0.1946      1.00000
      5      -0.0651      1.00000
      6       0.9820      1.00000
      7       1.2761      1.00000
      8       2.4488      1.02367
      9       3.6694     -0.00000
     10       3.8138     -0.00000
     11       5.9554     -0.00000
     12       6.1672     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1898      1.00000
      2      -1.8545      1.00000
      3      -0.2279      1.00000
      4      -0.1946      1.00000
      5      -0.0651      1.00000
      6       0.9820      1.00000
      7       1.2761      1.00000
      8       2.4488      1.02367
      9       3.6694     -0.00000
     10       3.8138     -0.00000
     11       5.9553     -0.00000
     12       6.1678     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1898      1.00000
      2      -1.8545      1.00000
      3      -0.2279      1.00000
      4      -0.1946      1.00000
      5      -0.0651      1.00000
      6       0.9820      1.00000
      7       1.2761      1.00000
      8       2.4488      1.02367
      9       3.6694     -0.00000
     10       3.8138     -0.00000
     11       5.9553     -0.00000
     12       6.1682     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.399 -62.168  -0.000  -0.131  -0.000   0.000  -0.013   0.000
-62.168  33.204   0.000   0.061   0.000   0.000   0.009  -0.000
 -0.000   0.000   2.099  -0.000  -0.000  -0.326   0.000   0.000
 -0.131   0.061  -0.000   1.661   0.000   0.000  -0.255  -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
 -0.013   0.009   0.000  -0.255  -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      0.0014: real time      0.0015
    FORHF :  cpu time    113.5787: real time    114.4864
    FORNL :  cpu time      0.3428: real time      0.3482
    FORCOR:  cpu time      1.8802: real time      1.8914
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.709E-06 -.233E-05 0.155E+03   0.411E-13 0.248E-13 -.154E+03   0.108E-05 0.299E-05 -.112E+01
   0.973E-07 -.321E-05 0.510E+02   -.140E-12 -.822E-13 -.514E+02   -.198E-05 0.299E-05 0.499E+00
   -.114E-05 -.360E-05 -.527E+02   0.138E-12 0.848E-13 0.530E+02   0.155E-05 0.446E-05 -.214E+00
   -.467E-05 -.108E-05 -.154E+03   -.386E-13 -.225E-13 0.153E+03   0.500E-05 0.147E-05 0.821E+00
 -----------------------------------------------------------------------------------------------
   -.434E-05 -.940E-05 0.300E-01   0.721E-15 0.484E-14 0.000E+00   0.566E-05 0.119E-04 -.122E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000     -0.163213
      1.42873      0.82488      2.33311        -0.000002     -0.000001      0.144637
      2.85746      1.64976      4.65366         0.000001      0.000000      0.014175
      0.00000      0.00000      7.05050        -0.000000     -0.000000      0.004402
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000003      0.018115


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97642956 eV

  energy  without entropy=      -10.97741010  energy(sigma->0) =      -10.97675640
 
 d Force =-0.1182657E-04[-0.114E-04,-0.122E-04]  d Energy =-0.7932336E-05-0.389E-05
 d Force =-0.1631516E+00[-0.163E+00,-0.163E+00]  d Ewald  =-0.1631516E+00 0.896E-10


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


    POTLOK:  cpu time      1.8751: real time      1.8864


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.106E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1634
 eigenvalue spectrum of G is  0.1634


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


    WAVPRE:  cpu time      0.0054: real time      0.0588
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0341
    POTLOK:  cpu time      1.8729: real time      1.8849
    EDDIAG:  cpu time    154.2041: real time    155.6096
    CHARGE:  cpu time      0.1544: real time      0.1559
 writing wavefunctions
     LOOP+:  cpu time   1678.3061: real time   1693.5962


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


    POTLOK:  cpu time      0.6431: real time      0.6489
    SETDIJ:  cpu time      1.2326: real time      1.2383
    TRIAL :  cpu time    154.3075: real time    155.6886
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.3449: real time    157.7395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4595092E-03  (-0.1386453E-02)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0020356 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.15290045
  -Hartree energ DENC   =      -501.58133858
  -exchange      EXHF   =        26.42865593
  -V(xc)+E(xc)   XCENC  =       -66.91205082
  PAW double counting   =     81871.11168396   -81790.34438115
  entropy T*S    EENTRO =         0.00087370
  eigenvalues    EBANDS =       -34.74181521
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97596702 eV

  energy without entropy =      -10.97684072  energy(sigma->0) =      -10.97625825
  exchange ACFDT corr.  =        -0.00144512  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6481
    SETDIJ:  cpu time      1.2346: real time      1.2403
    TRIAL :  cpu time    153.8610: real time    155.2356
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    155.8953: real time    157.2829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3165141E-03  (-0.6214337E-04)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0020361 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.15290045
  -Hartree energ DENC   =      -501.50803157
  -exchange      EXHF   =        26.42792400
  -V(xc)+E(xc)   XCENC  =       -66.91227316
  PAW double counting   =     81873.52277824   -81792.75547299
  entropy T*S    EENTRO =         0.00086399
  eigenvalues    EBANDS =       -34.81441537
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97628353 eV

  energy without entropy =      -10.97714753  energy(sigma->0) =      -10.97657153
  exchange ACFDT corr.  =        -0.00148299  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6487
    SETDIJ:  cpu time      1.2346: real time      1.2405
    TRIAL :  cpu time    153.9435: real time    155.3300
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1543: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    155.9782: real time    157.3776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5148450E-04  (-0.3487595E-03)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0020366 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.15290045
  -Hartree energ DENC   =      -501.47368113
  -exchange      EXHF   =        26.42762602
  -V(xc)+E(xc)   XCENC  =       -66.91237411
  PAW double counting   =     81873.82436414   -81793.05704640
  entropy T*S    EENTRO =         0.00089438
  eigenvalues    EBANDS =       -34.84842113
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97633502 eV

  energy without entropy =      -10.97722940  energy(sigma->0) =      -10.97663314
  exchange ACFDT corr.  =        -0.00148841  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2380: real time      1.2436
    TRIAL :  cpu time    154.2495: real time    155.6328
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1554: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    156.2883: real time    157.6846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6319775E-04  (-0.2766006E-04)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0020373 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.15290045
  -Hartree energ DENC   =      -501.48880453
  -exchange      EXHF   =        26.42773582
  -V(xc)+E(xc)   XCENC  =       -66.91234829
  PAW double counting   =     81873.11060493   -81792.34328921
  entropy T*S    EENTRO =         0.00090194
  eigenvalues    EBANDS =       -34.83352493
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97639822 eV

  energy without entropy =      -10.97730016  energy(sigma->0) =      -10.97669887
  exchange ACFDT corr.  =        -0.00147265  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6489
    SETDIJ:  cpu time      1.2375: real time      1.2430
    TRIAL :  cpu time    154.1403: real time    155.5166
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1545: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.1779: real time    157.5675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2310381E-04  (-0.8736846E-04)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0020376 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.15290045
  -Hartree energ DENC   =      -501.50811555
  -exchange      EXHF   =        26.42779645
  -V(xc)+E(xc)   XCENC  =       -66.91232704
  PAW double counting   =     81873.80656847   -81793.03928105
  entropy T*S    EENTRO =         0.00089297
  eigenvalues    EBANDS =       -34.81429815
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642132 eV

  energy without entropy =      -10.97731429  energy(sigma->0) =      -10.97671898
  exchange ACFDT corr.  =        -0.00146881  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2346: real time      1.2406
    TRIAL :  cpu time    154.0459: real time    155.4126
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1546: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    156.0804: real time    157.4600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1259442E-04  (-0.1106079E-04)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0020374 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.15290045
  -Hartree energ DENC   =      -501.51212697
  -exchange      EXHF   =        26.42776497
  -V(xc)+E(xc)   XCENC  =       -66.91233137
  PAW double counting   =     81875.69335808   -81794.92611456
  entropy T*S    EENTRO =         0.00089250
  eigenvalues    EBANDS =       -34.81021065
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97643392 eV

  energy without entropy =      -10.97732641  energy(sigma->0) =      -10.97673141
  exchange ACFDT corr.  =        -0.00147363  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6486
    SETDIJ:  cpu time      1.2322: real time      1.2377
    TRIAL :  cpu time    154.1422: real time    155.5207
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1546: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.1745: real time    157.5661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8886345E-05  (-0.2183943E-04)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0020368 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.15290045
  -Hartree energ DENC   =      -501.50807695
  -exchange      EXHF   =        26.42776793
  -V(xc)+E(xc)   XCENC  =       -66.91232877
  PAW double counting   =     81877.42208368   -81796.65482888
  entropy T*S    EENTRO =         0.00089596
  eigenvalues    EBANDS =       -34.81428592
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644280 eV

  energy without entropy =      -10.97733876  energy(sigma->0) =      -10.97674145
  exchange ACFDT corr.  =        -0.00147399  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6479
    SETDIJ:  cpu time      1.2332: real time      1.2389
    TRIAL :  cpu time    153.8294: real time    155.1946
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.3164: real time    155.7061
    CHARGE:  cpu time      0.1539: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time    310.1780: real time    312.9456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2126093E-05  (-0.3810586E-05)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0020364 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.15290045
  -Hartree energ DENC   =      -501.50398659
  -exchange      EXHF   =        26.42777143
  -V(xc)+E(xc)   XCENC  =       -66.91232377
  PAW double counting   =     81878.95362464   -81798.18635963
  entropy T*S    EENTRO =         0.00089411
  eigenvalues    EBANDS =       -34.81841409
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644493 eV

  energy without entropy =      -10.97733903  energy(sigma->0) =      -10.97674296
  exchange ACFDT corr.  =        -0.00147229  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1105


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4538       2 -70.3809       3 -70.4075       4 -70.5117
 
 
 
 E-fermi :   2.7658     XC(G=0):  -4.7903     alpha+bet : -8.1680

 Fermi energy:         2.7657910867

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3401      1.00000
      2     -10.0026      1.00000
      3      -8.0499      1.00000
      4      -5.2746      1.00000
      5      -1.9507      1.00000
      6       1.9633      1.00000
      7       4.4969     -0.00000
      8       6.5215     -0.00000
      9       6.6816     -0.00000
     10      10.8164      0.00000
     11      10.8529      0.00000
     12      15.5660      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0398      1.00000
      2      -9.7014      1.00000
      3      -7.7466      1.00000
      4      -4.9652      1.00000
      5      -1.6468      1.00000
      6       2.2648      1.00115
      7       4.7536     -0.00000
      8       6.7710     -0.00000
      9       6.9256     -0.00000
     10      10.9582      0.00000
     11      11.0683      0.00000
     12      11.9883      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0398      1.00000
      2      -9.7014      1.00000
      3      -7.7466      1.00000
      4      -4.9652      1.00000
      5      -1.6468      1.00000
      6       2.2648      1.00115
      7       4.7536     -0.00000
      8       6.7710     -0.00000
      9       6.9256     -0.00000
     10      10.9582      0.00000
     11      11.0683      0.00000
     12      11.9883      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0398      1.00000
      2      -9.7014      1.00000
      3      -7.7466      1.00000
      4      -4.9652      1.00000
      5      -1.6468      1.00000
      6       2.2648      1.00115
      7       4.7536     -0.00000
      8       6.7710     -0.00000
      9       6.9256     -0.00000
     10      10.9582      0.00000
     11      11.0683      0.00000
     12      11.9883      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1385      1.00000
      2      -8.7968      1.00000
      3      -6.8363      1.00000
      4      -4.0408      1.00000
      5      -0.7414      1.00000
      6       3.1160     -0.01625
      7       5.4892     -0.00000
      8       7.2246     -0.00000
      9       7.5763     -0.00000
     10       8.1017     -0.00000
     11       8.7790      0.00000
     12      10.4225      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1385      1.00000
      2      -8.7968      1.00000
      3      -6.8363      1.00000
      4      -4.0408      1.00000
      5      -0.7414      1.00000
      6       3.1160     -0.01625
      7       5.4892     -0.00000
      8       7.2246     -0.00000
      9       7.5763     -0.00000
     10       8.1017     -0.00000
     11       8.7790      0.00000
     12      10.4225      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1385      1.00000
      2      -8.7968      1.00000
      3      -6.8363      1.00000
      4      -4.0408      1.00000
      5      -0.7414      1.00000
      6       3.1160     -0.01625
      7       5.4892     -0.00000
      8       7.2246     -0.00000
      9       7.5763     -0.00000
     10       8.1017     -0.00000
     11       8.7790      0.00000
     12      10.4225      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6340      1.00000
      2      -7.2863      1.00000
      3      -5.3179      1.00000
      4      -2.5148      1.00000
      5       0.7186      1.00000
      6       3.2783     -0.00088
      7       4.5132     -0.00000
      8       5.0082     -0.00000
      9       6.4582     -0.00000
     10       6.9379     -0.00000
     11       8.7019      0.00000
     12       8.9653      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6340      1.00000
      2      -7.2863      1.00000
      3      -5.3179      1.00000
      4      -2.5148      1.00000
      5       0.7186      1.00000
      6       3.2783     -0.00088
      7       4.5132     -0.00000
      8       5.0082     -0.00000
      9       6.4582     -0.00000
     10       6.9379     -0.00000
     11       8.7019      0.00000
     12       8.9921      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6340      1.00000
      2      -7.2863      1.00000
      3      -5.3179      1.00000
      4      -2.5148      1.00000
      5       0.7186      1.00000
      6       3.2783     -0.00088
      7       4.5132     -0.00000
      8       5.0082     -0.00000
      9       6.4582     -0.00000
     10       6.9379     -0.00000
     11       8.7019      0.00000
     12       8.9862      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5204      1.00000
      2      -5.1651      1.00000
      3      -3.2024      1.00000
      4      -0.7585      1.00000
      5      -0.2212      1.00000
      6       1.0714      1.00000
      7       2.8583      0.15028
      8       3.0708     -0.02637
      9       5.5280     -0.00000
     10       6.4965     -0.00000
     11       8.2705      0.00000
     12       8.6837      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5204      1.00000
      2      -5.1651      1.00000
      3      -3.2024      1.00000
      4      -0.7585      1.00000
      5      -0.2212      1.00000
      6       1.0714      1.00000
      7       2.8583      0.15029
      8       3.0708     -0.02637
      9       5.5280     -0.00000
     10       6.4965     -0.00000
     11       8.2705      0.00000
     12       8.7325      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5204      1.00000
      2      -5.1651      1.00000
      3      -3.2024      1.00000
      4      -0.7585      1.00000
      5      -0.2212      1.00000
      6       1.0714      1.00000
      7       2.8583      0.15028
      8       3.0708     -0.02637
      9       5.5280     -0.00000
     10       6.4965     -0.00000
     11       8.2705      0.00000
     12       8.6811      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8105      1.00000
      2      -3.7819      1.00000
      3      -2.4919      1.00000
      4      -2.4445      1.00000
      5      -0.8118      1.00000
      6       0.0368      1.00000
      7       2.3607      1.00736
      8       2.6203      0.96874
      9       5.2599     -0.00000
     10       5.6541     -0.00000
     11       8.4208      0.00000
     12       9.1016      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8105      1.00000
      2      -3.7819      1.00000
      3      -2.4919      1.00000
      4      -2.4445      1.00000
      5      -0.8118      1.00000
      6       0.0368      1.00000
      7       2.3607      1.00736
      8       2.6203      0.96874
      9       5.2599     -0.00000
     10       5.6541     -0.00000
     11       8.4208      0.00000
     12       9.0013      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8105      1.00000
      2      -3.7819      1.00000
      3      -2.4919      1.00000
      4      -2.4445      1.00000
      5      -0.8118      1.00000
      6       0.0368      1.00000
      7       2.3607      1.00736
      8       2.6203      0.96874
      9       5.2599     -0.00000
     10       5.6541     -0.00000
     11       8.4208      0.00000
     12       8.9945      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4390      1.00000
      2      -9.0985      1.00000
      3      -7.1398      1.00000
      4      -4.3483      1.00000
      5      -1.0421      1.00000
      6       2.8425      0.19803
      7       5.2558     -0.00000
      8       7.2499     -0.00000
      9       7.3844     -0.00000
     10       9.9336      0.00000
     11       9.9661      0.00000
     12      10.8823      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4390      1.00000
      2      -9.0985      1.00000
      3      -7.1398      1.00000
      4      -4.3483      1.00000
      5      -1.0421      1.00000
      6       2.8425      0.19803
      7       5.2558     -0.00000
      8       7.2499     -0.00000
      9       7.3844     -0.00000
     10       9.9336      0.00000
     11       9.9661      0.00000
     12      10.8767      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4390      1.00000
      2      -9.0985      1.00000
      3      -7.1398      1.00000
      4      -4.3483      1.00000
      5      -1.0421      1.00000
      6       2.8425      0.19803
      7       5.2558     -0.00000
      8       7.2499     -0.00000
      9       7.3844     -0.00000
     10       9.9336      0.00000
     11       9.9661      0.00000
     12      10.8795      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9254      1.00000
      4      -3.1211      1.00000
      5       0.1514      1.00000
      6       3.8605     -0.00000
      7       5.6154     -0.00000
      8       6.4153     -0.00000
      9       6.9414     -0.00000
     10       8.0062     -0.00000
     11       8.3978      0.00000
     12       8.5526      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9254      1.00000
      4      -3.1211      1.00000
      5       0.1514      1.00000
      6       3.8605     -0.00000
      7       5.6154     -0.00000
      8       6.4153     -0.00000
      9       6.9414     -0.00000
     10       8.0062     -0.00000
     11       8.3978      0.00000
     12       8.5526      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9254      1.00000
      4      -3.1211      1.00000
      5       0.1514      1.00000
      6       3.8605     -0.00000
      7       5.6154     -0.00000
      8       6.4153     -0.00000
      9       6.9414     -0.00000
     10       8.0062     -0.00000
     11       8.3978      0.00000
     12       8.5526      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9254      1.00000
      4      -3.1211      1.00000
      5       0.1514      1.00000
      6       3.8605     -0.00000
      7       5.6154     -0.00000
      8       6.4153     -0.00000
      9       6.9414     -0.00000
     10       8.0062     -0.00000
     11       8.3978      0.00000
     12       8.5526      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9254      1.00000
      4      -3.1211      1.00000
      5       0.1514      1.00000
      6       3.8605     -0.00000
      7       5.6154     -0.00000
      8       6.4153     -0.00000
      9       6.9414     -0.00000
     10       8.0062     -0.00000
     11       8.3978      0.00000
     12       8.5526      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9254      1.00000
      4      -3.1211      1.00000
      5       0.1514      1.00000
      6       3.8605     -0.00000
      7       5.6154     -0.00000
      8       6.4153     -0.00000
      9       6.9414     -0.00000
     10       8.0062     -0.00000
     11       8.3978      0.00000
     12       8.5526      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0752      1.00000
      3      -4.1045      1.00000
      4      -1.3247      1.00000
      5       1.3669      1.00000
      6       2.1580      1.00007
      7       3.1407     -0.01163
      8       4.8898     -0.00000
      9       5.6155     -0.00000
     10       7.0891     -0.00000
     11       7.4612     -0.00000
     12       8.0167     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0752      1.00000
      3      -4.1045      1.00000
      4      -1.3247      1.00000
      5       1.3669      1.00000
      6       2.1580      1.00007
      7       3.1407     -0.01163
      8       4.8898     -0.00000
      9       5.6155     -0.00000
     10       7.0891     -0.00000
     11       7.4612     -0.00000
     12       8.0167     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0752      1.00000
      3      -4.1045      1.00000
      4      -1.3247      1.00000
      5       1.3669      1.00000
      6       2.1580      1.00007
      7       3.1407     -0.01163
      8       4.8898     -0.00000
      9       5.6155     -0.00000
     10       7.0891     -0.00000
     11       7.4612     -0.00000
     12       8.0167     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0752      1.00000
      3      -4.1045      1.00000
      4      -1.3247      1.00000
      5       1.3669      1.00000
      6       2.1580      1.00007
      7       3.1407     -0.01163
      8       4.8898     -0.00000
      9       5.6155     -0.00000
     10       7.0891     -0.00000
     11       7.4612     -0.00000
     12       8.0167     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0752      1.00000
      3      -4.1045      1.00000
      4      -1.3247      1.00000
      5       1.3669      1.00000
      6       2.1580      1.00007
      7       3.1407     -0.01163
      8       4.8898     -0.00000
      9       5.6155     -0.00000
     10       7.0891     -0.00000
     11       7.4612     -0.00000
     12       8.0167     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0752      1.00000
      3      -4.1045      1.00000
      4      -1.3247      1.00000
      5       1.3669      1.00000
      6       2.1580      1.00007
      7       3.1407     -0.01163
      8       4.8898     -0.00000
      9       5.6155     -0.00000
     10       7.0891     -0.00000
     11       7.4612     -0.00000
     12       8.0167     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0059      1.00000
      2      -3.6534      1.00000
      3      -1.9972      1.00000
      4      -1.7621      1.00000
      5      -0.6171      1.00000
      6       1.0852      1.00000
      7       1.7266      1.00000
      8       4.1124     -0.00000
      9       4.3506     -0.00000
     10       6.5830     -0.00000
     11       7.0471     -0.00000
     12       7.8167     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0059      1.00000
      2      -3.6534      1.00000
      3      -1.9972      1.00000
      4      -1.7621      1.00000
      5      -0.6171      1.00000
      6       1.0852      1.00000
      7       1.7266      1.00000
      8       4.1124     -0.00000
      9       4.3506     -0.00000
     10       6.5830     -0.00000
     11       7.0471     -0.00000
     12       7.8167     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0059      1.00000
      2      -3.6534      1.00000
      3      -1.9972      1.00000
      4      -1.7621      1.00000
      5      -0.6171      1.00000
      6       1.0852      1.00000
      7       1.7266      1.00000
      8       4.1124     -0.00000
      9       4.3506     -0.00000
     10       6.5830     -0.00000
     11       7.0471     -0.00000
     12       7.8167     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0059      1.00000
      2      -3.6534      1.00000
      3      -1.9972      1.00000
      4      -1.7621      1.00000
      5      -0.6171      1.00000
      6       1.0852      1.00000
      7       1.7266      1.00000
      8       4.1124     -0.00000
      9       4.3506     -0.00000
     10       6.5830     -0.00000
     11       7.0471     -0.00000
     12       7.8167     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0059      1.00000
      2      -3.6534      1.00000
      3      -1.9972      1.00000
      4      -1.7621      1.00000
      5      -0.6171      1.00000
      6       1.0852      1.00000
      7       1.7266      1.00000
      8       4.1124     -0.00000
      9       4.3506     -0.00000
     10       6.5830     -0.00000
     11       7.0471     -0.00000
     12       7.8167     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0059      1.00000
      2      -3.6534      1.00000
      3      -1.9972      1.00000
      4      -1.7621      1.00000
      5      -0.6171      1.00000
      6       1.0852      1.00000
      7       1.7266      1.00000
      8       4.1124     -0.00000
      9       4.3506     -0.00000
     10       6.5830     -0.00000
     11       7.0471     -0.00000
     12       7.8167     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7291      1.00000
      2      -6.3786      1.00000
      3      -4.4072      1.00000
      4      -1.6081      1.00000
      5       1.5675      1.00000
      6       4.0050     -0.00000
      7       4.2615     -0.00000
      8       5.2917     -0.00000
      9       5.5153     -0.00000
     10       5.9934     -0.00000
     11       7.0937     -0.00000
     12       7.3938     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7291      1.00000
      2      -6.3786      1.00000
      3      -4.4072      1.00000
      4      -1.6081      1.00000
      5       1.5675      1.00000
      6       4.0050     -0.00000
      7       4.2615     -0.00000
      8       5.2917     -0.00000
      9       5.5153     -0.00000
     10       5.9934     -0.00000
     11       7.0937     -0.00000
     12       7.3938     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7291      1.00000
      2      -6.3786      1.00000
      3      -4.4072      1.00000
      4      -1.6081      1.00000
      5       1.5675      1.00000
      6       4.0050     -0.00000
      7       4.2615     -0.00000
      8       5.2917     -0.00000
      9       5.5153     -0.00000
     10       5.9934     -0.00000
     11       7.0937     -0.00000
     12       7.3938     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6112      1.00000
      2      -4.2579      1.00000
      3      -2.3018      1.00000
      4       0.1098      1.00000
      5       0.6607      1.00000
      6       1.9045      1.00000
      7       3.1658     -0.00805
      8       3.6649     -0.00000
      9       4.0116     -0.00000
     10       4.8333     -0.00000
     11       6.3520     -0.00000
     12       6.8988     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6112      1.00000
      2      -4.2579      1.00000
      3      -2.3018      1.00000
      4       0.1098      1.00000
      5       0.6607      1.00000
      6       1.9045      1.00000
      7       3.1658     -0.00805
      8       3.6649     -0.00000
      9       4.0116     -0.00000
     10       4.8333     -0.00000
     11       6.3520     -0.00000
     12       6.8988     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6112      1.00000
      2      -4.2579      1.00000
      3      -2.3018      1.00000
      4       0.1098      1.00000
      5       0.6607      1.00000
      6       1.9045      1.00000
      7       3.1658     -0.00805
      8       3.6649     -0.00000
      9       4.0116     -0.00000
     10       4.8333     -0.00000
     11       6.3520     -0.00000
     12       6.8988     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6112      1.00000
      2      -4.2579      1.00000
      3      -2.3018      1.00000
      4       0.1098      1.00000
      5       0.6607      1.00000
      6       1.9045      1.00000
      7       3.1658     -0.00805
      8       3.6649     -0.00000
      9       4.0116     -0.00000
     10       4.8333     -0.00000
     11       6.3520     -0.00000
     12       6.8988     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6112      1.00000
      2      -4.2579      1.00000
      3      -2.3018      1.00000
      4       0.1098      1.00000
      5       0.6607      1.00000
      6       1.9045      1.00000
      7       3.1658     -0.00805
      8       3.6649     -0.00000
      9       4.0116     -0.00000
     10       4.8333     -0.00000
     11       6.3520     -0.00000
     12       6.8988     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6112      1.00000
      2      -4.2579      1.00000
      3      -2.3018      1.00000
      4       0.1098      1.00000
      5       0.6607      1.00000
      6       1.9045      1.00000
      7       3.1658     -0.00805
      8       3.6649     -0.00000
      9       4.0116     -0.00000
     10       4.8333     -0.00000
     11       6.3520     -0.00000
     12       6.8988     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9057      1.00000
      2      -2.8687      1.00000
      3      -1.5926      1.00000
      4      -1.5584      1.00000
      5       0.0477      1.00000
      6       0.9157      1.00000
      7       2.7039      0.75129
      8       2.9759     -0.02990
      9       3.8421     -0.00000
     10       4.7740     -0.00000
     11       6.1553     -0.00000
     12       6.4647     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9057      1.00000
      2      -2.8687      1.00000
      3      -1.5926      1.00000
      4      -1.5584      1.00000
      5       0.0477      1.00000
      6       0.9157      1.00000
      7       2.7039      0.75129
      8       2.9759     -0.02990
      9       3.8421     -0.00000
     10       4.7740     -0.00000
     11       6.1553     -0.00000
     12       6.4647     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9057      1.00000
      2      -2.8687      1.00000
      3      -1.5926      1.00000
      4      -1.5584      1.00000
      5       0.0477      1.00000
      6       0.9157      1.00000
      7       2.7039      0.75129
      8       2.9759     -0.02990
      9       3.8421     -0.00000
     10       4.7740     -0.00000
     11       6.1553     -0.00000
     12       6.4647     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1869      1.00000
      2      -1.8550      1.00000
      3      -0.2247      1.00000
      4      -0.1900      1.00000
      5      -0.0673      1.00000
      6       0.9808      1.00000
      7       1.2758      1.00000
      8       2.4485      1.02380
      9       3.6674     -0.00000
     10       3.8142     -0.00000
     11       5.9547     -0.00000
     12       6.1644     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1869      1.00000
      2      -1.8550      1.00000
      3      -0.2247      1.00000
      4      -0.1900      1.00000
      5      -0.0673      1.00000
      6       0.9808      1.00000
      7       1.2758      1.00000
      8       2.4485      1.02380
      9       3.6674     -0.00000
     10       3.8142     -0.00000
     11       5.9541     -0.00000
     12       6.1548     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1869      1.00000
      2      -1.8550      1.00000
      3      -0.2247      1.00000
      4      -0.1900      1.00000
      5      -0.0673      1.00000
      6       0.9808      1.00000
      7       1.2758      1.00000
      8       2.4485      1.02380
      9       3.6674     -0.00000
     10       3.8142     -0.00000
     11       5.9536     -0.00000
     12       6.1643     -0.00000
 Fermi energy:         2.7657910867

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3401      1.00000
      2     -10.0026      1.00000
      3      -8.0499      1.00000
      4      -5.2746      1.00000
      5      -1.9507      1.00000
      6       1.9633      1.00000
      7       4.4969     -0.00000
      8       6.5215     -0.00000
      9       6.6816     -0.00000
     10      10.8164      0.00000
     11      10.8529      0.00000
     12      15.5941      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0398      1.00000
      2      -9.7014      1.00000
      3      -7.7466      1.00000
      4      -4.9652      1.00000
      5      -1.6468      1.00000
      6       2.2648      1.00115
      7       4.7536     -0.00000
      8       6.7710     -0.00000
      9       6.9256     -0.00000
     10      10.9582      0.00000
     11      11.0683      0.00000
     12      11.9883      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0398      1.00000
      2      -9.7014      1.00000
      3      -7.7466      1.00000
      4      -4.9652      1.00000
      5      -1.6468      1.00000
      6       2.2648      1.00115
      7       4.7536     -0.00000
      8       6.7710     -0.00000
      9       6.9256     -0.00000
     10      10.9582      0.00000
     11      11.0683      0.00000
     12      11.9883      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0398      1.00000
      2      -9.7014      1.00000
      3      -7.7466      1.00000
      4      -4.9652      1.00000
      5      -1.6468      1.00000
      6       2.2648      1.00115
      7       4.7536     -0.00000
      8       6.7710     -0.00000
      9       6.9256     -0.00000
     10      10.9582      0.00000
     11      11.0683      0.00000
     12      11.9883      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1385      1.00000
      2      -8.7968      1.00000
      3      -6.8363      1.00000
      4      -4.0408      1.00000
      5      -0.7414      1.00000
      6       3.1160     -0.01625
      7       5.4892     -0.00000
      8       7.2246     -0.00000
      9       7.5763     -0.00000
     10       8.1017     -0.00000
     11       8.7790      0.00000
     12      10.4225      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1385      1.00000
      2      -8.7968      1.00000
      3      -6.8363      1.00000
      4      -4.0408      1.00000
      5      -0.7414      1.00000
      6       3.1160     -0.01625
      7       5.4892     -0.00000
      8       7.2246     -0.00000
      9       7.5763     -0.00000
     10       8.1017     -0.00000
     11       8.7790      0.00000
     12      10.4225      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1385      1.00000
      2      -8.7968      1.00000
      3      -6.8363      1.00000
      4      -4.0408      1.00000
      5      -0.7414      1.00000
      6       3.1160     -0.01625
      7       5.4892     -0.00000
      8       7.2246     -0.00000
      9       7.5763     -0.00000
     10       8.1017     -0.00000
     11       8.7790      0.00000
     12      10.4225      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6340      1.00000
      2      -7.2863      1.00000
      3      -5.3179      1.00000
      4      -2.5148      1.00000
      5       0.7186      1.00000
      6       3.2783     -0.00088
      7       4.5132     -0.00000
      8       5.0082     -0.00000
      9       6.4582     -0.00000
     10       6.9379     -0.00000
     11       8.7021      0.00000
     12       9.0542      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6340      1.00000
      2      -7.2863      1.00000
      3      -5.3179      1.00000
      4      -2.5148      1.00000
      5       0.7186      1.00000
      6       3.2783     -0.00088
      7       4.5132     -0.00000
      8       5.0082     -0.00000
      9       6.4582     -0.00000
     10       6.9379     -0.00000
     11       8.7020      0.00000
     12       9.0539      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6340      1.00000
      2      -7.2863      1.00000
      3      -5.3179      1.00000
      4      -2.5148      1.00000
      5       0.7186      1.00000
      6       3.2783     -0.00088
      7       4.5132     -0.00000
      8       5.0082     -0.00000
      9       6.4582     -0.00000
     10       6.9379     -0.00000
     11       8.7020      0.00000
     12       9.0421      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5204      1.00000
      2      -5.1651      1.00000
      3      -3.2024      1.00000
      4      -0.7585      1.00000
      5      -0.2212      1.00000
      6       1.0714      1.00000
      7       2.8583      0.15028
      8       3.0708     -0.02637
      9       5.5280     -0.00000
     10       6.4965     -0.00000
     11       8.2705      0.00000
     12       8.6811      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5204      1.00000
      2      -5.1651      1.00000
      3      -3.2024      1.00000
      4      -0.7585      1.00000
      5      -0.2212      1.00000
      6       1.0714      1.00000
      7       2.8583      0.15029
      8       3.0708     -0.02637
      9       5.5280     -0.00000
     10       6.4965     -0.00000
     11       8.2705      0.00000
     12       8.6811      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5204      1.00000
      2      -5.1651      1.00000
      3      -3.2024      1.00000
      4      -0.7585      1.00000
      5      -0.2212      1.00000
      6       1.0714      1.00000
      7       2.8583      0.15028
      8       3.0708     -0.02637
      9       5.5280     -0.00000
     10       6.4965     -0.00000
     11       8.2705      0.00000
     12       8.6811      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8105      1.00000
      2      -3.7819      1.00000
      3      -2.4919      1.00000
      4      -2.4445      1.00000
      5      -0.8118      1.00000
      6       0.0368      1.00000
      7       2.3607      1.00736
      8       2.6203      0.96873
      9       5.2599     -0.00000
     10       5.6541     -0.00000
     11       8.4208      0.00000
     12       8.9938      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8105      1.00000
      2      -3.7819      1.00000
      3      -2.4919      1.00000
      4      -2.4445      1.00000
      5      -0.8118      1.00000
      6       0.0368      1.00000
      7       2.3607      1.00736
      8       2.6203      0.96873
      9       5.2599     -0.00000
     10       5.6541     -0.00000
     11       8.4208      0.00000
     12       8.9960      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8105      1.00000
      2      -3.7819      1.00000
      3      -2.4919      1.00000
      4      -2.4445      1.00000
      5      -0.8118      1.00000
      6       0.0368      1.00000
      7       2.3607      1.00736
      8       2.6203      0.96873
      9       5.2599     -0.00000
     10       5.6541     -0.00000
     11       8.4208      0.00000
     12       8.9944      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4390      1.00000
      2      -9.0985      1.00000
      3      -7.1398      1.00000
      4      -4.3483      1.00000
      5      -1.0421      1.00000
      6       2.8425      0.19803
      7       5.2558     -0.00000
      8       7.2499     -0.00000
      9       7.3844     -0.00000
     10       9.9336      0.00000
     11       9.9661      0.00000
     12      10.8660      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4390      1.00000
      2      -9.0985      1.00000
      3      -7.1398      1.00000
      4      -4.3483      1.00000
      5      -1.0421      1.00000
      6       2.8425      0.19803
      7       5.2558     -0.00000
      8       7.2499     -0.00000
      9       7.3844     -0.00000
     10       9.9336      0.00000
     11       9.9661      0.00000
     12      10.8503      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4390      1.00000
      2      -9.0985      1.00000
      3      -7.1398      1.00000
      4      -4.3483      1.00000
      5      -1.0421      1.00000
      6       2.8425      0.19803
      7       5.2558     -0.00000
      8       7.2499     -0.00000
      9       7.3844     -0.00000
     10       9.9336      0.00000
     11       9.9661      0.00000
     12      10.8605      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9254      1.00000
      4      -3.1211      1.00000
      5       0.1514      1.00000
      6       3.8605     -0.00000
      7       5.6154     -0.00000
      8       6.4153     -0.00000
      9       6.9414     -0.00000
     10       8.0062     -0.00000
     11       8.3978      0.00000
     12       8.5526      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9254      1.00000
      4      -3.1211      1.00000
      5       0.1514      1.00000
      6       3.8605     -0.00000
      7       5.6154     -0.00000
      8       6.4153     -0.00000
      9       6.9414     -0.00000
     10       8.0062     -0.00000
     11       8.3978      0.00000
     12       8.5526      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9254      1.00000
      4      -3.1211      1.00000
      5       0.1514      1.00000
      6       3.8605     -0.00000
      7       5.6154     -0.00000
      8       6.4153     -0.00000
      9       6.9414     -0.00000
     10       8.0062     -0.00000
     11       8.3978      0.00000
     12       8.5526      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9254      1.00000
      4      -3.1211      1.00000
      5       0.1514      1.00000
      6       3.8605     -0.00000
      7       5.6154     -0.00000
      8       6.4153     -0.00000
      9       6.9414     -0.00000
     10       8.0062     -0.00000
     11       8.3978      0.00000
     12       8.5526      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9254      1.00000
      4      -3.1211      1.00000
      5       0.1514      1.00000
      6       3.8605     -0.00000
      7       5.6154     -0.00000
      8       6.4153     -0.00000
      9       6.9414     -0.00000
     10       8.0062     -0.00000
     11       8.3978      0.00000
     12       8.5526      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9254      1.00000
      4      -3.1211      1.00000
      5       0.1514      1.00000
      6       3.8605     -0.00000
      7       5.6154     -0.00000
      8       6.4153     -0.00000
      9       6.9414     -0.00000
     10       8.0062     -0.00000
     11       8.3978      0.00000
     12       8.5526      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0752      1.00000
      3      -4.1045      1.00000
      4      -1.3247      1.00000
      5       1.3669      1.00000
      6       2.1580      1.00007
      7       3.1407     -0.01163
      8       4.8898     -0.00000
      9       5.6155     -0.00000
     10       7.0891     -0.00000
     11       7.4612     -0.00000
     12       8.0167     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0752      1.00000
      3      -4.1045      1.00000
      4      -1.3247      1.00000
      5       1.3669      1.00000
      6       2.1580      1.00007
      7       3.1407     -0.01163
      8       4.8898     -0.00000
      9       5.6155     -0.00000
     10       7.0891     -0.00000
     11       7.4612     -0.00000
     12       8.0167     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0752      1.00000
      3      -4.1045      1.00000
      4      -1.3247      1.00000
      5       1.3669      1.00000
      6       2.1580      1.00007
      7       3.1407     -0.01163
      8       4.8898     -0.00000
      9       5.6155     -0.00000
     10       7.0891     -0.00000
     11       7.4612     -0.00000
     12       8.0167     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0752      1.00000
      3      -4.1045      1.00000
      4      -1.3247      1.00000
      5       1.3669      1.00000
      6       2.1580      1.00007
      7       3.1407     -0.01163
      8       4.8898     -0.00000
      9       5.6155     -0.00000
     10       7.0891     -0.00000
     11       7.4612     -0.00000
     12       8.0167     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0752      1.00000
      3      -4.1045      1.00000
      4      -1.3247      1.00000
      5       1.3669      1.00000
      6       2.1580      1.00007
      7       3.1407     -0.01163
      8       4.8898     -0.00000
      9       5.6155     -0.00000
     10       7.0891     -0.00000
     11       7.4612     -0.00000
     12       8.0167     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0752      1.00000
      3      -4.1045      1.00000
      4      -1.3247      1.00000
      5       1.3669      1.00000
      6       2.1580      1.00007
      7       3.1407     -0.01163
      8       4.8898     -0.00000
      9       5.6155     -0.00000
     10       7.0891     -0.00000
     11       7.4612     -0.00000
     12       8.0167     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0059      1.00000
      2      -3.6534      1.00000
      3      -1.9972      1.00000
      4      -1.7621      1.00000
      5      -0.6171      1.00000
      6       1.0852      1.00000
      7       1.7266      1.00000
      8       4.1124     -0.00000
      9       4.3506     -0.00000
     10       6.5830     -0.00000
     11       7.0471     -0.00000
     12       7.8167     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0059      1.00000
      2      -3.6534      1.00000
      3      -1.9972      1.00000
      4      -1.7621      1.00000
      5      -0.6171      1.00000
      6       1.0852      1.00000
      7       1.7266      1.00000
      8       4.1124     -0.00000
      9       4.3506     -0.00000
     10       6.5830     -0.00000
     11       7.0471     -0.00000
     12       7.8167     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0059      1.00000
      2      -3.6534      1.00000
      3      -1.9972      1.00000
      4      -1.7621      1.00000
      5      -0.6171      1.00000
      6       1.0852      1.00000
      7       1.7266      1.00000
      8       4.1124     -0.00000
      9       4.3506     -0.00000
     10       6.5830     -0.00000
     11       7.0471     -0.00000
     12       7.8167     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0059      1.00000
      2      -3.6534      1.00000
      3      -1.9972      1.00000
      4      -1.7621      1.00000
      5      -0.6171      1.00000
      6       1.0852      1.00000
      7       1.7266      1.00000
      8       4.1124     -0.00000
      9       4.3506     -0.00000
     10       6.5830     -0.00000
     11       7.0471     -0.00000
     12       7.8167     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0059      1.00000
      2      -3.6534      1.00000
      3      -1.9972      1.00000
      4      -1.7621      1.00000
      5      -0.6171      1.00000
      6       1.0852      1.00000
      7       1.7266      1.00000
      8       4.1124     -0.00000
      9       4.3506     -0.00000
     10       6.5830     -0.00000
     11       7.0471     -0.00000
     12       7.8167     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0059      1.00000
      2      -3.6534      1.00000
      3      -1.9972      1.00000
      4      -1.7621      1.00000
      5      -0.6171      1.00000
      6       1.0852      1.00000
      7       1.7266      1.00000
      8       4.1124     -0.00000
      9       4.3506     -0.00000
     10       6.5830     -0.00000
     11       7.0471     -0.00000
     12       7.8167     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7291      1.00000
      2      -6.3786      1.00000
      3      -4.4072      1.00000
      4      -1.6081      1.00000
      5       1.5675      1.00000
      6       4.0050     -0.00000
      7       4.2615     -0.00000
      8       5.2917     -0.00000
      9       5.5153     -0.00000
     10       5.9934     -0.00000
     11       7.0937     -0.00000
     12       7.3938     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7291      1.00000
      2      -6.3786      1.00000
      3      -4.4072      1.00000
      4      -1.6081      1.00000
      5       1.5675      1.00000
      6       4.0050     -0.00000
      7       4.2615     -0.00000
      8       5.2917     -0.00000
      9       5.5153     -0.00000
     10       5.9934     -0.00000
     11       7.0937     -0.00000
     12       7.3938     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7291      1.00000
      2      -6.3786      1.00000
      3      -4.4072      1.00000
      4      -1.6081      1.00000
      5       1.5675      1.00000
      6       4.0050     -0.00000
      7       4.2615     -0.00000
      8       5.2917     -0.00000
      9       5.5153     -0.00000
     10       5.9934     -0.00000
     11       7.0937     -0.00000
     12       7.3938     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6112      1.00000
      2      -4.2579      1.00000
      3      -2.3018      1.00000
      4       0.1098      1.00000
      5       0.6607      1.00000
      6       1.9045      1.00000
      7       3.1658     -0.00805
      8       3.6649     -0.00000
      9       4.0116     -0.00000
     10       4.8333     -0.00000
     11       6.3520     -0.00000
     12       6.8988     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6112      1.00000
      2      -4.2579      1.00000
      3      -2.3018      1.00000
      4       0.1098      1.00000
      5       0.6607      1.00000
      6       1.9045      1.00000
      7       3.1658     -0.00805
      8       3.6649     -0.00000
      9       4.0116     -0.00000
     10       4.8333     -0.00000
     11       6.3520     -0.00000
     12       6.8988     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6112      1.00000
      2      -4.2579      1.00000
      3      -2.3018      1.00000
      4       0.1098      1.00000
      5       0.6607      1.00000
      6       1.9045      1.00000
      7       3.1658     -0.00805
      8       3.6649     -0.00000
      9       4.0116     -0.00000
     10       4.8333     -0.00000
     11       6.3520     -0.00000
     12       6.8988     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6112      1.00000
      2      -4.2579      1.00000
      3      -2.3018      1.00000
      4       0.1098      1.00000
      5       0.6607      1.00000
      6       1.9045      1.00000
      7       3.1658     -0.00805
      8       3.6649     -0.00000
      9       4.0116     -0.00000
     10       4.8333     -0.00000
     11       6.3520     -0.00000
     12       6.8988     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6112      1.00000
      2      -4.2579      1.00000
      3      -2.3018      1.00000
      4       0.1098      1.00000
      5       0.6607      1.00000
      6       1.9045      1.00000
      7       3.1658     -0.00805
      8       3.6649     -0.00000
      9       4.0116     -0.00000
     10       4.8333     -0.00000
     11       6.3520     -0.00000
     12       6.8988     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6112      1.00000
      2      -4.2579      1.00000
      3      -2.3018      1.00000
      4       0.1098      1.00000
      5       0.6607      1.00000
      6       1.9045      1.00000
      7       3.1658     -0.00805
      8       3.6649     -0.00000
      9       4.0116     -0.00000
     10       4.8333     -0.00000
     11       6.3520     -0.00000
     12       6.8988     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9057      1.00000
      2      -2.8687      1.00000
      3      -1.5926      1.00000
      4      -1.5584      1.00000
      5       0.0477      1.00000
      6       0.9157      1.00000
      7       2.7039      0.75129
      8       2.9759     -0.02990
      9       3.8421     -0.00000
     10       4.7740     -0.00000
     11       6.1553     -0.00000
     12       6.4647     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9057      1.00000
      2      -2.8687      1.00000
      3      -1.5926      1.00000
      4      -1.5584      1.00000
      5       0.0477      1.00000
      6       0.9157      1.00000
      7       2.7039      0.75129
      8       2.9759     -0.02990
      9       3.8421     -0.00000
     10       4.7740     -0.00000
     11       6.1553     -0.00000
     12       6.4647     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9057      1.00000
      2      -2.8687      1.00000
      3      -1.5926      1.00000
      4      -1.5584      1.00000
      5       0.0477      1.00000
      6       0.9157      1.00000
      7       2.7039      0.75129
      8       2.9759     -0.02990
      9       3.8421     -0.00000
     10       4.7740     -0.00000
     11       6.1553     -0.00000
     12       6.4647     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1869      1.00000
      2      -1.8550      1.00000
      3      -0.2247      1.00000
      4      -0.1900      1.00000
      5      -0.0673      1.00000
      6       0.9808      1.00000
      7       1.2758      1.00000
      8       2.4485      1.02380
      9       3.6674     -0.00000
     10       3.8142     -0.00000
     11       5.9543     -0.00000
     12       6.1658     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1869      1.00000
      2      -1.8550      1.00000
      3      -0.2247      1.00000
      4      -0.1900      1.00000
      5      -0.0673      1.00000
      6       0.9808      1.00000
      7       1.2758      1.00000
      8       2.4485      1.02380
      9       3.6674     -0.00000
     10       3.8142     -0.00000
     11       5.9542     -0.00000
     12       6.1665     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1869      1.00000
      2      -1.8550      1.00000
      3      -0.2247      1.00000
      4      -0.1900      1.00000
      5      -0.0673      1.00000
      6       0.9808      1.00000
      7       1.2758      1.00000
      8       2.4485      1.02380
      9       3.6674     -0.00000
     10       3.8142     -0.00000
     11       5.9542     -0.00000
     12       6.1669     -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
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.403 -62.170   0.000  -0.131   0.000  -0.000  -0.013   0.000
-62.170  33.205  -0.000   0.061  -0.000   0.000   0.009  -0.000
  0.000  -0.000   2.100  -0.000  -0.000  -0.326   0.000   0.000
 -0.131   0.061  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.013   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.5564: real time    114.4531
    FORNL :  cpu time      0.3454: real time      0.3504
    FORCOR:  cpu time      1.8792: real time      1.8906
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.103E-05 -.909E-06 0.155E+03   0.410E-13 0.247E-13 -.154E+03   0.928E-06 0.118E-05 -.112E+01
   -.553E-06 -.538E-06 0.510E+02   -.137E-12 -.785E-13 -.514E+02   -.782E-07 0.165E-06 0.503E+00
   0.546E-07 -.214E-06 -.527E+02   0.139E-12 0.893E-13 0.530E+02   -.159E-06 0.441E-06 -.216E+00
   0.331E-06 -.245E-05 -.154E+03   -.424E-13 -.307E-13 0.153E+03   -.527E-06 0.285E-05 0.821E+00
 -----------------------------------------------------------------------------------------------
   0.118E-05 -.299E-05 -.105E-01   0.721E-15 0.484E-14 -.284E-13   0.165E-06 0.464E-05 -.974E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.156818
      1.42873      0.82488      2.33311        -0.000000     -0.000001      0.138297
      2.85746      1.64976      4.65446         0.000000      0.000000      0.007980
      0.00000      0.00000      7.05175        -0.000000      0.000000      0.010541
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002     -0.020075


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97644493 eV

  energy  without entropy=      -10.97733903  energy(sigma->0) =      -10.97674296
 
 d Force = 0.1822117E-04[ 0.196E-04, 0.169E-04]  d Energy = 0.1536981E-04 0.285E-05
 d Force = 0.2333033E+00[ 0.233E+00, 0.233E+00]  d Ewald  = 0.2333033E+00-0.284E-09


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


    POTLOK:  cpu time      1.8752: real time      1.8865


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.843E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7346
 eigenvalue spectrum of G is  0.7346


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


    WAVPRE:  cpu time      0.0054: real time      0.0563
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0339: real time      0.0341
    POTLOK:  cpu time      1.8762: real time      1.8879
    EDDIAG:  cpu time    154.0392: real time    155.4281
    CHARGE:  cpu time      0.1543: real time      0.1561
 writing wavefunctions
     LOOP+:  cpu time   1677.4045: real time   1692.7004


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


    POTLOK:  cpu time      0.6432: real time      0.6489
    SETDIJ:  cpu time      1.2296: real time      1.2350
    TRIAL :  cpu time    154.4019: real time    155.7808
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1551: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.4368: real time    157.8288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4037070E-03  (-0.1272355E-02)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0020389 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.10760986
  -Hartree energ DENC   =      -501.48509327
  -exchange      EXHF   =        26.42747876
  -V(xc)+E(xc)   XCENC  =       -66.91239351
  PAW double counting   =     81880.63188573   -81799.86461354
  entropy T*S    EENTRO =         0.00089518
  eigenvalues    EBANDS =       -34.79120925
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97603909 eV

  energy without entropy =      -10.97693428  energy(sigma->0) =      -10.97633749
  exchange ACFDT corr.  =        -0.00149087  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6490
    SETDIJ:  cpu time      1.2331: real time      1.2386
    TRIAL :  cpu time    154.2694: real time    155.6447
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1544: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    156.3027: real time    157.6909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2829894E-03  (-0.3332506E-04)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0020387 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.10760986
  -Hartree energ DENC   =      -501.46842913
  -exchange      EXHF   =        26.42757880
  -V(xc)+E(xc)   XCENC  =       -66.91238057
  PAW double counting   =     81880.35736310   -81799.59008943
  entropy T*S    EENTRO =         0.00088489
  eigenvalues    EBANDS =       -34.80830304
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97632208 eV

  energy without entropy =      -10.97720697  energy(sigma->0) =      -10.97661705
  exchange ACFDT corr.  =        -0.00147397  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2300: real time      1.2354
    TRIAL :  cpu time    153.9515: real time    155.3325
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1548: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    155.9814: real time    157.3753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3006584E-04  (-0.3259607E-03)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0020390 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.10760986
  -Hartree energ DENC   =      -501.44851058
  -exchange      EXHF   =        26.42743288
  -V(xc)+E(xc)   XCENC  =       -66.91242900
  PAW double counting   =     81881.35054125   -81800.58326809
  entropy T*S    EENTRO =         0.00086294
  eigenvalues    EBANDS =       -34.82804651
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97635215 eV

  energy without entropy =      -10.97721509  energy(sigma->0) =      -10.97663980
  exchange ACFDT corr.  =        -0.00147945  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6480
    SETDIJ:  cpu time      1.2323: real time      1.2381
    TRIAL :  cpu time    154.0426: real time    155.4167
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1551: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.0749: real time    157.4621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6090091E-04  (-0.1783878E-04)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0020390 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.10760986
  -Hartree energ DENC   =      -501.44507320
  -exchange      EXHF   =        26.42727598
  -V(xc)+E(xc)   XCENC  =       -66.91247278
  PAW double counting   =     81882.44993731   -81801.68267750
  entropy T*S    EENTRO =         0.00087055
  eigenvalues    EBANDS =       -34.83130882
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97641305 eV

  energy without entropy =      -10.97728360  energy(sigma->0) =      -10.97670323
  exchange ACFDT corr.  =        -0.00149103  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6481
    SETDIJ:  cpu time      1.2330: real time      1.2385
    TRIAL :  cpu time    154.1695: real time    155.5489
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1545: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.2019: real time    157.5947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1565165E-04  (-0.8302834E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0020388 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.10760986
  -Hartree energ DENC   =      -501.45813686
  -exchange      EXHF   =        26.42734490
  -V(xc)+E(xc)   XCENC  =       -66.91245125
  PAW double counting   =     81882.56513244   -81801.79787073
  entropy T*S    EENTRO =         0.00088499
  eigenvalues    EBANDS =       -34.81836076
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642870 eV

  energy without entropy =      -10.97731369  energy(sigma->0) =      -10.97672370
  exchange ACFDT corr.  =        -0.00148706  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6484
    SETDIJ:  cpu time      1.2318: real time      1.2374
    TRIAL :  cpu time    154.4208: real time    155.8025
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1547: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    156.4529: real time    157.8473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289241E-04  (-0.7166681E-05)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0020386 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.10760986
  -Hartree energ DENC   =      -501.46713079
  -exchange      EXHF   =        26.42745148
  -V(xc)+E(xc)   XCENC  =       -66.91242047
  PAW double counting   =     81882.61591548   -81801.84864170
  entropy T*S    EENTRO =         0.00088149
  eigenvalues    EBANDS =       -34.80954359
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644159 eV

  energy without entropy =      -10.97732309  energy(sigma->0) =      -10.97673543
  exchange ACFDT corr.  =        -0.00147949  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2321: real time      1.2378
    TRIAL :  cpu time    154.0431: real time    155.4136
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1542: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    156.0746: real time    157.4583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6080299E-05  (-0.2128649E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0020385 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.10760986
  -Hartree energ DENC   =      -501.46309214
  -exchange      EXHF   =        26.42742705
  -V(xc)+E(xc)   XCENC  =       -66.91242784
  PAW double counting   =     81883.39200536   -81802.62473265
  entropy T*S    EENTRO =         0.00087254
  eigenvalues    EBANDS =       -34.81355195
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644767 eV

  energy without entropy =      -10.97732021  energy(sigma->0) =      -10.97673852
  exchange ACFDT corr.  =        -0.00148136  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6488
    SETDIJ:  cpu time      1.2335: real time      1.2390
    TRIAL :  cpu time    154.3143: real time    155.6963
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    153.9084: real time    155.2959
    CHARGE:  cpu time      0.1537: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time    310.2557: real time    313.0381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2592467E-05  (-0.2598052E-05)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0020382 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.10760986
  -Hartree energ DENC   =      -501.45631368
  -exchange      EXHF   =        26.42736503
  -V(xc)+E(xc)   XCENC  =       -66.91244661
  PAW double counting   =     81884.38290053   -81803.61562997
  entropy T*S    EENTRO =         0.00087280
  eigenvalues    EBANDS =       -34.82023921
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97645027 eV

  energy without entropy =      -10.97732307  energy(sigma->0) =      -10.97674120
  exchange ACFDT corr.  =        -0.00148610  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0251


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4801       2 -70.3930       3 -70.3960       4 -70.4861
 
 
 
 E-fermi :   2.7655     XC(G=0):  -4.7903     alpha+bet : -8.1680

 Fermi energy:         2.7655278970

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3414      1.00000
      2     -10.0021      1.00000
      3      -8.0490      1.00000
      4      -5.2754      1.00000
      5      -1.9511      1.00000
      6       1.9630      1.00000
      7       4.4968     -0.00000
      8       6.5215     -0.00000
      9       6.6815     -0.00000
     10      10.8159      0.00000
     11      10.8533      0.00000
     12      15.5648      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0411      1.00000
      2      -9.7008      1.00000
      3      -7.7457      1.00000
      4      -4.9660      1.00000
      5      -1.6472      1.00000
      6       2.2645      1.00113
      7       4.7535     -0.00000
      8       6.7710     -0.00000
      9       6.9255     -0.00000
     10      10.9579      0.00000
     11      11.0684      0.00000
     12      11.9871      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0411      1.00000
      2      -9.7008      1.00000
      3      -7.7457      1.00000
      4      -4.9660      1.00000
      5      -1.6472      1.00000
      6       2.2645      1.00113
      7       4.7535     -0.00000
      8       6.7710     -0.00000
      9       6.9255     -0.00000
     10      10.9579      0.00000
     11      11.0684      0.00000
     12      11.9871      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0411      1.00000
      2      -9.7008      1.00000
      3      -7.7457      1.00000
      4      -4.9660      1.00000
      5      -1.6472      1.00000
      6       2.2645      1.00113
      7       4.7535     -0.00000
      8       6.7710     -0.00000
      9       6.9255     -0.00000
     10      10.9579      0.00000
     11      11.0684      0.00000
     12      11.9871      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1398      1.00000
      2      -8.7963      1.00000
      3      -6.8354      1.00000
      4      -4.0415      1.00000
      5      -0.7417      1.00000
      6       3.1158     -0.01637
      7       5.4891     -0.00000
      8       7.2241     -0.00000
      9       7.5762     -0.00000
     10       8.1008     -0.00000
     11       8.7799      0.00000
     12      10.4235      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1398      1.00000
      2      -8.7963      1.00000
      3      -6.8354      1.00000
      4      -4.0415      1.00000
      5      -0.7417      1.00000
      6       3.1158     -0.01637
      7       5.4891     -0.00000
      8       7.2241     -0.00000
      9       7.5762     -0.00000
     10       8.1008     -0.00000
     11       8.7799      0.00000
     12      10.4235      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1398      1.00000
      2      -8.7963      1.00000
      3      -6.8354      1.00000
      4      -4.0415      1.00000
      5      -0.7417      1.00000
      6       3.1158     -0.01637
      7       5.4891     -0.00000
      8       7.2241     -0.00000
      9       7.5762     -0.00000
     10       8.1008     -0.00000
     11       8.7799      0.00000
     12      10.4235      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6353      1.00000
      2      -7.2857      1.00000
      3      -5.3170      1.00000
      4      -2.5155      1.00000
      5       0.7183      1.00000
      6       3.2772     -0.00087
      7       4.5128     -0.00000
      8       5.0089     -0.00000
      9       6.4592     -0.00000
     10       6.9379     -0.00000
     11       8.7017      0.00000
     12       8.9640      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6353      1.00000
      2      -7.2857      1.00000
      3      -5.3170      1.00000
      4      -2.5155      1.00000
      5       0.7183      1.00000
      6       3.2772     -0.00087
      7       4.5128     -0.00000
      8       5.0089     -0.00000
      9       6.4592     -0.00000
     10       6.9379     -0.00000
     11       8.7016      0.00000
     12       8.9892      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6353      1.00000
      2      -7.2857      1.00000
      3      -5.3170      1.00000
      4      -2.5155      1.00000
      5       0.7183      1.00000
      6       3.2772     -0.00087
      7       4.5128     -0.00000
      8       5.0089     -0.00000
      9       6.4592     -0.00000
     10       6.9379     -0.00000
     11       8.7016      0.00000
     12       8.9838      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5217      1.00000
      2      -5.1646      1.00000
      3      -3.2014      1.00000
      4      -0.7598      1.00000
      5      -0.2216      1.00000
      6       1.0716      1.00000
      7       2.8585      0.14973
      8       3.0713     -0.02634
      9       5.5275     -0.00000
     10       6.4963     -0.00000
     11       8.2702      0.00000
     12       8.6822      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5217      1.00000
      2      -5.1646      1.00000
      3      -3.2014      1.00000
      4      -0.7598      1.00000
      5      -0.2216      1.00000
      6       1.0716      1.00000
      7       2.8585      0.14974
      8       3.0713     -0.02634
      9       5.5275     -0.00000
     10       6.4963     -0.00000
     11       8.2702      0.00000
     12       8.6988      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5217      1.00000
      2      -5.1646      1.00000
      3      -3.2014      1.00000
      4      -0.7598      1.00000
      5      -0.2216      1.00000
      6       1.0716      1.00000
      7       2.8585      0.14973
      8       3.0713     -0.02635
      9       5.5275     -0.00000
     10       6.4963     -0.00000
     11       8.2702      0.00000
     12       8.6810      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8120      1.00000
      2      -3.7830      1.00000
      3      -2.4939      1.00000
      4      -2.4412      1.00000
      5      -0.8106      1.00000
      6       0.0376      1.00000
      7       2.3601      1.00735
      8       2.6196      0.96919
      9       5.2598     -0.00000
     10       5.6535     -0.00000
     11       8.4207      0.00000
     12       9.0555      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8120      1.00000
      2      -3.7830      1.00000
      3      -2.4939      1.00000
      4      -2.4412      1.00000
      5      -0.8106      1.00000
      6       0.0376      1.00000
      7       2.3601      1.00735
      8       2.6196      0.96919
      9       5.2598     -0.00000
     10       5.6535     -0.00000
     11       8.4207      0.00000
     12       8.9978      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8120      1.00000
      2      -3.7830      1.00000
      3      -2.4939      1.00000
      4      -2.4412      1.00000
      5      -0.8106      1.00000
      6       0.0376      1.00000
      7       2.3601      1.00735
      8       2.6196      0.96919
      9       5.2598     -0.00000
     10       5.6535     -0.00000
     11       8.4207      0.00000
     12       8.9942      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4403      1.00000
      2      -9.0979      1.00000
      3      -7.1389      1.00000
      4      -4.3491      1.00000
      5      -1.0424      1.00000
      6       2.8423      0.20012
      7       5.2557     -0.00000
      8       7.2499     -0.00000
      9       7.3843     -0.00000
     10       9.9303      0.00000
     11       9.9668      0.00000
     12      10.8802      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4403      1.00000
      2      -9.0979      1.00000
      3      -7.1389      1.00000
      4      -4.3491      1.00000
      5      -1.0424      1.00000
      6       2.8423      0.20012
      7       5.2557     -0.00000
      8       7.2499     -0.00000
      9       7.3843     -0.00000
     10       9.9303      0.00000
     11       9.9667      0.00000
     12      10.8785      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4403      1.00000
      2      -9.0979      1.00000
      3      -7.1389      1.00000
      4      -4.3491      1.00000
      5      -1.0424      1.00000
      6       2.8423      0.20012
      7       5.2557     -0.00000
      8       7.2499     -0.00000
      9       7.3843     -0.00000
     10       9.9303      0.00000
     11       9.9667      0.00000
     12      10.8819      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2375      1.00000
      2      -7.8905      1.00000
      3      -5.9244      1.00000
      4      -3.1219      1.00000
      5       0.1510      1.00000
      6       3.8603     -0.00000
      7       5.6143     -0.00000
      8       6.4150     -0.00000
      9       6.9421     -0.00000
     10       8.0055     -0.00000
     11       8.3982      0.00000
     12       8.5527      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2375      1.00000
      2      -7.8905      1.00000
      3      -5.9244      1.00000
      4      -3.1219      1.00000
      5       0.1510      1.00000
      6       3.8603     -0.00000
      7       5.6143     -0.00000
      8       6.4150     -0.00000
      9       6.9421     -0.00000
     10       8.0055     -0.00000
     11       8.3982      0.00000
     12       8.5527      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2375      1.00000
      2      -7.8905      1.00000
      3      -5.9244      1.00000
      4      -3.1219      1.00000
      5       0.1510      1.00000
      6       3.8603     -0.00000
      7       5.6143     -0.00000
      8       6.4150     -0.00000
      9       6.9421     -0.00000
     10       8.0055     -0.00000
     11       8.3982      0.00000
     12       8.5527      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2375      1.00000
      2      -7.8905      1.00000
      3      -5.9244      1.00000
      4      -3.1219      1.00000
      5       0.1510      1.00000
      6       3.8603     -0.00000
      7       5.6143     -0.00000
      8       6.4150     -0.00000
      9       6.9421     -0.00000
     10       8.0055     -0.00000
     11       8.3982      0.00000
     12       8.5527      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2375      1.00000
      2      -7.8905      1.00000
      3      -5.9244      1.00000
      4      -3.1219      1.00000
      5       0.1510      1.00000
      6       3.8603     -0.00000
      7       5.6143     -0.00000
      8       6.4150     -0.00000
      9       6.9421     -0.00000
     10       8.0055     -0.00000
     11       8.3982      0.00000
     12       8.5527      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2375      1.00000
      2      -7.8905      1.00000
      3      -5.9244      1.00000
      4      -3.1219      1.00000
      5       0.1510      1.00000
      6       3.8603     -0.00000
      7       5.6143     -0.00000
      8       6.4150     -0.00000
      9       6.9421     -0.00000
     10       8.0055     -0.00000
     11       8.3982      0.00000
     12       8.5527      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4285      1.00000
      2      -6.0746      1.00000
      3      -4.1036      1.00000
      4      -1.3254      1.00000
      5       1.3662      1.00000
      6       2.1572      1.00008
      7       3.1411     -0.01166
      8       4.8908     -0.00000
      9       5.6155     -0.00000
     10       7.0880     -0.00000
     11       7.4609     -0.00000
     12       8.0164     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4285      1.00000
      2      -6.0746      1.00000
      3      -4.1036      1.00000
      4      -1.3254      1.00000
      5       1.3662      1.00000
      6       2.1572      1.00008
      7       3.1411     -0.01166
      8       4.8908     -0.00000
      9       5.6155     -0.00000
     10       7.0880     -0.00000
     11       7.4609     -0.00000
     12       8.0164     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4285      1.00000
      2      -6.0746      1.00000
      3      -4.1036      1.00000
      4      -1.3254      1.00000
      5       1.3662      1.00000
      6       2.1572      1.00008
      7       3.1411     -0.01166
      8       4.8908     -0.00000
      9       5.6155     -0.00000
     10       7.0880     -0.00000
     11       7.4609     -0.00000
     12       8.0164     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4285      1.00000
      2      -6.0746      1.00000
      3      -4.1036      1.00000
      4      -1.3254      1.00000
      5       1.3662      1.00000
      6       2.1572      1.00008
      7       3.1411     -0.01166
      8       4.8908     -0.00000
      9       5.6155     -0.00000
     10       7.0880     -0.00000
     11       7.4609     -0.00000
     12       8.0164     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4285      1.00000
      2      -6.0746      1.00000
      3      -4.1036      1.00000
      4      -1.3254      1.00000
      5       1.3662      1.00000
      6       2.1572      1.00008
      7       3.1411     -0.01166
      8       4.8908     -0.00000
      9       5.6155     -0.00000
     10       7.0880     -0.00000
     11       7.4609     -0.00000
     12       8.0164     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4285      1.00000
      2      -6.0746      1.00000
      3      -4.1036      1.00000
      4      -1.3254      1.00000
      5       1.3662      1.00000
      6       2.1572      1.00008
      7       3.1411     -0.01166
      8       4.8908     -0.00000
      9       5.6155     -0.00000
     10       7.0880     -0.00000
     11       7.4609     -0.00000
     12       8.0164     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0072      1.00000
      2      -3.6529      1.00000
      3      -1.9990      1.00000
      4      -1.7606      1.00000
      5      -0.6165      1.00000
      6       1.0852      1.00000
      7       1.7269      1.00000
      8       4.1118     -0.00000
      9       4.3503     -0.00000
     10       6.5820     -0.00000
     11       7.0468     -0.00000
     12       7.8164     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0072      1.00000
      2      -3.6529      1.00000
      3      -1.9990      1.00000
      4      -1.7605      1.00000
      5      -0.6165      1.00000
      6       1.0852      1.00000
      7       1.7269      1.00000
      8       4.1118     -0.00000
      9       4.3503     -0.00000
     10       6.5820     -0.00000
     11       7.0468     -0.00000
     12       7.8164     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0072      1.00000
      2      -3.6529      1.00000
      3      -1.9990      1.00000
      4      -1.7606      1.00000
      5      -0.6165      1.00000
      6       1.0852      1.00000
      7       1.7269      1.00000
      8       4.1118     -0.00000
      9       4.3503     -0.00000
     10       6.5820     -0.00000
     11       7.0468     -0.00000
     12       7.8164     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0072      1.00000
      2      -3.6529      1.00000
      3      -1.9990      1.00000
      4      -1.7606      1.00000
      5      -0.6165      1.00000
      6       1.0852      1.00000
      7       1.7269      1.00000
      8       4.1118     -0.00000
      9       4.3503     -0.00000
     10       6.5820     -0.00000
     11       7.0468     -0.00000
     12       7.8164     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0072      1.00000
      2      -3.6529      1.00000
      3      -1.9990      1.00000
      4      -1.7606      1.00000
      5      -0.6165      1.00000
      6       1.0852      1.00000
      7       1.7269      1.00000
      8       4.1118     -0.00000
      9       4.3503     -0.00000
     10       6.5820     -0.00000
     11       7.0468     -0.00000
     12       7.8164     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0072      1.00000
      2      -3.6529      1.00000
      3      -1.9990      1.00000
      4      -1.7605      1.00000
      5      -0.6165      1.00000
      6       1.0852      1.00000
      7       1.7269      1.00000
      8       4.1118     -0.00000
      9       4.3503     -0.00000
     10       6.5820     -0.00000
     11       7.0468     -0.00000
     12       7.8164     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7304      1.00000
      2      -6.3780      1.00000
      3      -4.4062      1.00000
      4      -1.6088      1.00000
      5       1.5673      1.00000
      6       4.0042     -0.00000
      7       4.2599     -0.00000
      8       5.2926     -0.00000
      9       5.5141     -0.00000
     10       5.9951     -0.00000
     11       7.0946     -0.00000
     12       7.3943     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7304      1.00000
      2      -6.3780      1.00000
      3      -4.4062      1.00000
      4      -1.6088      1.00000
      5       1.5673      1.00000
      6       4.0042     -0.00000
      7       4.2599     -0.00000
      8       5.2926     -0.00000
      9       5.5141     -0.00000
     10       5.9951     -0.00000
     11       7.0946     -0.00000
     12       7.3943     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7304      1.00000
      2      -6.3780      1.00000
      3      -4.4062      1.00000
      4      -1.6088      1.00000
      5       1.5673      1.00000
      6       4.0042     -0.00000
      7       4.2599     -0.00000
      8       5.2926     -0.00000
      9       5.5141     -0.00000
     10       5.9951     -0.00000
     11       7.0946     -0.00000
     12       7.3943     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6125      1.00000
      2      -4.2573      1.00000
      3      -2.3008      1.00000
      4       0.1086      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1644     -0.00800
      8       3.6664     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3521     -0.00000
     12       6.8993     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6125      1.00000
      2      -4.2573      1.00000
      3      -2.3008      1.00000
      4       0.1086      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1644     -0.00800
      8       3.6664     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3521     -0.00000
     12       6.8993     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6125      1.00000
      2      -4.2573      1.00000
      3      -2.3008      1.00000
      4       0.1086      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1644     -0.00800
      8       3.6664     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3521     -0.00000
     12       6.8993     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6125      1.00000
      2      -4.2573      1.00000
      3      -2.3008      1.00000
      4       0.1086      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1644     -0.00800
      8       3.6664     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3521     -0.00000
     12       6.8993     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6125      1.00000
      2      -4.2573      1.00000
      3      -2.3008      1.00000
      4       0.1086      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1644     -0.00800
      8       3.6664     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3521     -0.00000
     12       6.8993     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6125      1.00000
      2      -4.2573      1.00000
      3      -2.3008      1.00000
      4       0.1086      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1644     -0.00800
      8       3.6664     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3521     -0.00000
     12       6.8993     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9072      1.00000
      2      -2.8698      1.00000
      3      -1.5965      1.00000
      4      -1.5532      1.00000
      5       0.0489      1.00000
      6       0.9165      1.00000
      7       2.7018      0.74950
      8       2.9767     -0.02986
      9       3.8417     -0.00000
     10       4.7739     -0.00000
     11       6.1552     -0.00000
     12       6.4660     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9072      1.00000
      2      -2.8698      1.00000
      3      -1.5965      1.00000
      4      -1.5532      1.00000
      5       0.0489      1.00000
      6       0.9165      1.00000
      7       2.7018      0.74950
      8       2.9767     -0.02985
      9       3.8417     -0.00000
     10       4.7739     -0.00000
     11       6.1552     -0.00000
     12       6.4660     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9072      1.00000
      2      -2.8698      1.00000
      3      -1.5965      1.00000
      4      -1.5532      1.00000
      5       0.0489      1.00000
      6       0.9165      1.00000
      7       2.7018      0.74950
      8       2.9767     -0.02986
      9       3.8417     -0.00000
     10       4.7739     -0.00000
     11       6.1552     -0.00000
     12       6.4660     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1882      1.00000
      2      -1.8545      1.00000
      3      -0.2264      1.00000
      4      -0.1930      1.00000
      5      -0.0641      1.00000
      6       0.9819      1.00000
      7       1.2760      1.00000
      8       2.4490      1.02385
      9       3.6683     -0.00000
     10       3.8141     -0.00000
     11       5.9540     -0.00000
     12       6.1636     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1882      1.00000
      2      -1.8545      1.00000
      3      -0.2264      1.00000
      4      -0.1930      1.00000
      5      -0.0641      1.00000
      6       0.9819      1.00000
      7       1.2760      1.00000
      8       2.4490      1.02385
      9       3.6683     -0.00000
     10       3.8141     -0.00000
     11       5.9535     -0.00000
     12       6.1533     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1882      1.00000
      2      -1.8545      1.00000
      3      -0.2264      1.00000
      4      -0.1930      1.00000
      5      -0.0641      1.00000
      6       0.9819      1.00000
      7       1.2760      1.00000
      8       2.4490      1.02385
      9       3.6683     -0.00000
     10       3.8141     -0.00000
     11       5.9531     -0.00000
     12       6.1635     -0.00000
 Fermi energy:         2.7655278970

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3414      1.00000
      2     -10.0021      1.00000
      3      -8.0490      1.00000
      4      -5.2754      1.00000
      5      -1.9511      1.00000
      6       1.9630      1.00000
      7       4.4968     -0.00000
      8       6.5215     -0.00000
      9       6.6815     -0.00000
     10      10.8159      0.00000
     11      10.8533      0.00000
     12      15.5946      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0411      1.00000
      2      -9.7008      1.00000
      3      -7.7457      1.00000
      4      -4.9660      1.00000
      5      -1.6472      1.00000
      6       2.2645      1.00113
      7       4.7535     -0.00000
      8       6.7710     -0.00000
      9       6.9255     -0.00000
     10      10.9579      0.00000
     11      11.0684      0.00000
     12      11.9871      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0411      1.00000
      2      -9.7008      1.00000
      3      -7.7457      1.00000
      4      -4.9660      1.00000
      5      -1.6472      1.00000
      6       2.2645      1.00113
      7       4.7535     -0.00000
      8       6.7710     -0.00000
      9       6.9255     -0.00000
     10      10.9579      0.00000
     11      11.0684      0.00000
     12      11.9871      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0411      1.00000
      2      -9.7008      1.00000
      3      -7.7457      1.00000
      4      -4.9660      1.00000
      5      -1.6472      1.00000
      6       2.2645      1.00113
      7       4.7535     -0.00000
      8       6.7710     -0.00000
      9       6.9255     -0.00000
     10      10.9579      0.00000
     11      11.0684      0.00000
     12      11.9871      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1398      1.00000
      2      -8.7963      1.00000
      3      -6.8354      1.00000
      4      -4.0415      1.00000
      5      -0.7417      1.00000
      6       3.1158     -0.01637
      7       5.4891     -0.00000
      8       7.2241     -0.00000
      9       7.5762     -0.00000
     10       8.1008     -0.00000
     11       8.7799      0.00000
     12      10.4235      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1398      1.00000
      2      -8.7963      1.00000
      3      -6.8354      1.00000
      4      -4.0415      1.00000
      5      -0.7417      1.00000
      6       3.1158     -0.01637
      7       5.4891     -0.00000
      8       7.2241     -0.00000
      9       7.5762     -0.00000
     10       8.1008     -0.00000
     11       8.7799      0.00000
     12      10.4235      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1398      1.00000
      2      -8.7963      1.00000
      3      -6.8354      1.00000
      4      -4.0415      1.00000
      5      -0.7417      1.00000
      6       3.1158     -0.01637
      7       5.4891     -0.00000
      8       7.2241     -0.00000
      9       7.5762     -0.00000
     10       8.1008     -0.00000
     11       8.7799      0.00000
     12      10.4235      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6353      1.00000
      2      -7.2857      1.00000
      3      -5.3170      1.00000
      4      -2.5155      1.00000
      5       0.7183      1.00000
      6       3.2772     -0.00087
      7       4.5128     -0.00000
      8       5.0089     -0.00000
      9       6.4592     -0.00000
     10       6.9379     -0.00000
     11       8.7018      0.00000
     12       9.0537      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6353      1.00000
      2      -7.2857      1.00000
      3      -5.3170      1.00000
      4      -2.5155      1.00000
      5       0.7183      1.00000
      6       3.2772     -0.00087
      7       4.5128     -0.00000
      8       5.0089     -0.00000
      9       6.4592     -0.00000
     10       6.9379     -0.00000
     11       8.7017      0.00000
     12       9.0528      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6353      1.00000
      2      -7.2857      1.00000
      3      -5.3170      1.00000
      4      -2.5155      1.00000
      5       0.7183      1.00000
      6       3.2772     -0.00087
      7       4.5128     -0.00000
      8       5.0089     -0.00000
      9       6.4592     -0.00000
     10       6.9379     -0.00000
     11       8.7017      0.00000
     12       9.0398      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5217      1.00000
      2      -5.1646      1.00000
      3      -3.2014      1.00000
      4      -0.7598      1.00000
      5      -0.2216      1.00000
      6       1.0716      1.00000
      7       2.8585      0.14973
      8       3.0713     -0.02634
      9       5.5275     -0.00000
     10       6.4963     -0.00000
     11       8.2702      0.00000
     12       8.6810      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5217      1.00000
      2      -5.1646      1.00000
      3      -3.2014      1.00000
      4      -0.7598      1.00000
      5      -0.2216      1.00000
      6       1.0716      1.00000
      7       2.8585      0.14973
      8       3.0713     -0.02634
      9       5.5275     -0.00000
     10       6.4963     -0.00000
     11       8.2702      0.00000
     12       8.6810      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5217      1.00000
      2      -5.1646      1.00000
      3      -3.2014      1.00000
      4      -0.7598      1.00000
      5      -0.2216      1.00000
      6       1.0716      1.00000
      7       2.8585      0.14973
      8       3.0713     -0.02634
      9       5.5275     -0.00000
     10       6.4963     -0.00000
     11       8.2702      0.00000
     12       8.6810      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8120      1.00000
      2      -3.7830      1.00000
      3      -2.4939      1.00000
      4      -2.4412      1.00000
      5      -0.8106      1.00000
      6       0.0376      1.00000
      7       2.3601      1.00735
      8       2.6196      0.96919
      9       5.2598     -0.00000
     10       5.6535     -0.00000
     11       8.4207      0.00000
     12       8.9938      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8120      1.00000
      2      -3.7830      1.00000
      3      -2.4939      1.00000
      4      -2.4412      1.00000
      5      -0.8106      1.00000
      6       0.0376      1.00000
      7       2.3601      1.00735
      8       2.6196      0.96919
      9       5.2598     -0.00000
     10       5.6535     -0.00000
     11       8.4207      0.00000
     12       8.9949      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8120      1.00000
      2      -3.7830      1.00000
      3      -2.4939      1.00000
      4      -2.4412      1.00000
      5      -0.8106      1.00000
      6       0.0376      1.00000
      7       2.3601      1.00735
      8       2.6196      0.96919
      9       5.2598     -0.00000
     10       5.6535     -0.00000
     11       8.4207      0.00000
     12       8.9941      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4403      1.00000
      2      -9.0979      1.00000
      3      -7.1389      1.00000
      4      -4.3491      1.00000
      5      -1.0424      1.00000
      6       2.8423      0.20012
      7       5.2557     -0.00000
      8       7.2499     -0.00000
      9       7.3843     -0.00000
     10       9.9303      0.00000
     11       9.9667      0.00000
     12      10.8664      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4403      1.00000
      2      -9.0979      1.00000
      3      -7.1389      1.00000
      4      -4.3491      1.00000
      5      -1.0424      1.00000
      6       2.8423      0.20012
      7       5.2557     -0.00000
      8       7.2499     -0.00000
      9       7.3843     -0.00000
     10       9.9303      0.00000
     11       9.9667      0.00000
     12      10.8485      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4403      1.00000
      2      -9.0979      1.00000
      3      -7.1389      1.00000
      4      -4.3491      1.00000
      5      -1.0424      1.00000
      6       2.8423      0.20012
      7       5.2557     -0.00000
      8       7.2499     -0.00000
      9       7.3843     -0.00000
     10       9.9303      0.00000
     11       9.9667      0.00000
     12      10.8608      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2375      1.00000
      2      -7.8905      1.00000
      3      -5.9244      1.00000
      4      -3.1219      1.00000
      5       0.1510      1.00000
      6       3.8603     -0.00000
      7       5.6143     -0.00000
      8       6.4150     -0.00000
      9       6.9421     -0.00000
     10       8.0055     -0.00000
     11       8.3982      0.00000
     12       8.5527      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2375      1.00000
      2      -7.8905      1.00000
      3      -5.9244      1.00000
      4      -3.1219      1.00000
      5       0.1510      1.00000
      6       3.8603     -0.00000
      7       5.6143     -0.00000
      8       6.4150     -0.00000
      9       6.9421     -0.00000
     10       8.0055     -0.00000
     11       8.3982      0.00000
     12       8.5527      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2375      1.00000
      2      -7.8905      1.00000
      3      -5.9244      1.00000
      4      -3.1219      1.00000
      5       0.1510      1.00000
      6       3.8603     -0.00000
      7       5.6143     -0.00000
      8       6.4150     -0.00000
      9       6.9421     -0.00000
     10       8.0055     -0.00000
     11       8.3982      0.00000
     12       8.5527      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2375      1.00000
      2      -7.8905      1.00000
      3      -5.9244      1.00000
      4      -3.1219      1.00000
      5       0.1510      1.00000
      6       3.8603     -0.00000
      7       5.6143     -0.00000
      8       6.4150     -0.00000
      9       6.9421     -0.00000
     10       8.0055     -0.00000
     11       8.3982      0.00000
     12       8.5527      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2375      1.00000
      2      -7.8905      1.00000
      3      -5.9244      1.00000
      4      -3.1219      1.00000
      5       0.1510      1.00000
      6       3.8603     -0.00000
      7       5.6143     -0.00000
      8       6.4150     -0.00000
      9       6.9421     -0.00000
     10       8.0055     -0.00000
     11       8.3982      0.00000
     12       8.5527      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2375      1.00000
      2      -7.8905      1.00000
      3      -5.9244      1.00000
      4      -3.1219      1.00000
      5       0.1510      1.00000
      6       3.8603     -0.00000
      7       5.6143     -0.00000
      8       6.4150     -0.00000
      9       6.9421     -0.00000
     10       8.0055     -0.00000
     11       8.3982      0.00000
     12       8.5527      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4285      1.00000
      2      -6.0746      1.00000
      3      -4.1036      1.00000
      4      -1.3254      1.00000
      5       1.3662      1.00000
      6       2.1572      1.00008
      7       3.1411     -0.01166
      8       4.8908     -0.00000
      9       5.6155     -0.00000
     10       7.0880     -0.00000
     11       7.4609     -0.00000
     12       8.0164     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4285      1.00000
      2      -6.0746      1.00000
      3      -4.1036      1.00000
      4      -1.3254      1.00000
      5       1.3662      1.00000
      6       2.1572      1.00008
      7       3.1411     -0.01166
      8       4.8908     -0.00000
      9       5.6155     -0.00000
     10       7.0880     -0.00000
     11       7.4609     -0.00000
     12       8.0164     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4285      1.00000
      2      -6.0746      1.00000
      3      -4.1036      1.00000
      4      -1.3254      1.00000
      5       1.3662      1.00000
      6       2.1572      1.00008
      7       3.1411     -0.01166
      8       4.8908     -0.00000
      9       5.6155     -0.00000
     10       7.0880     -0.00000
     11       7.4609     -0.00000
     12       8.0164     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4285      1.00000
      2      -6.0746      1.00000
      3      -4.1036      1.00000
      4      -1.3254      1.00000
      5       1.3662      1.00000
      6       2.1572      1.00008
      7       3.1411     -0.01166
      8       4.8908     -0.00000
      9       5.6155     -0.00000
     10       7.0880     -0.00000
     11       7.4609     -0.00000
     12       8.0164     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4285      1.00000
      2      -6.0746      1.00000
      3      -4.1036      1.00000
      4      -1.3254      1.00000
      5       1.3662      1.00000
      6       2.1572      1.00008
      7       3.1411     -0.01166
      8       4.8908     -0.00000
      9       5.6155     -0.00000
     10       7.0880     -0.00000
     11       7.4609     -0.00000
     12       8.0164     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4285      1.00000
      2      -6.0746      1.00000
      3      -4.1036      1.00000
      4      -1.3254      1.00000
      5       1.3662      1.00000
      6       2.1572      1.00008
      7       3.1411     -0.01166
      8       4.8908     -0.00000
      9       5.6155     -0.00000
     10       7.0880     -0.00000
     11       7.4609     -0.00000
     12       8.0164     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0072      1.00000
      2      -3.6529      1.00000
      3      -1.9990      1.00000
      4      -1.7606      1.00000
      5      -0.6165      1.00000
      6       1.0852      1.00000
      7       1.7269      1.00000
      8       4.1118     -0.00000
      9       4.3503     -0.00000
     10       6.5820     -0.00000
     11       7.0468     -0.00000
     12       7.8164     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0072      1.00000
      2      -3.6529      1.00000
      3      -1.9990      1.00000
      4      -1.7605      1.00000
      5      -0.6165      1.00000
      6       1.0852      1.00000
      7       1.7269      1.00000
      8       4.1118     -0.00000
      9       4.3503     -0.00000
     10       6.5820     -0.00000
     11       7.0468     -0.00000
     12       7.8164     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0072      1.00000
      2      -3.6529      1.00000
      3      -1.9990      1.00000
      4      -1.7606      1.00000
      5      -0.6165      1.00000
      6       1.0852      1.00000
      7       1.7269      1.00000
      8       4.1118     -0.00000
      9       4.3503     -0.00000
     10       6.5820     -0.00000
     11       7.0468     -0.00000
     12       7.8164     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0072      1.00000
      2      -3.6529      1.00000
      3      -1.9990      1.00000
      4      -1.7606      1.00000
      5      -0.6165      1.00000
      6       1.0852      1.00000
      7       1.7269      1.00000
      8       4.1118     -0.00000
      9       4.3503     -0.00000
     10       6.5820     -0.00000
     11       7.0468     -0.00000
     12       7.8164     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0072      1.00000
      2      -3.6529      1.00000
      3      -1.9990      1.00000
      4      -1.7606      1.00000
      5      -0.6165      1.00000
      6       1.0852      1.00000
      7       1.7269      1.00000
      8       4.1118     -0.00000
      9       4.3503     -0.00000
     10       6.5820     -0.00000
     11       7.0468     -0.00000
     12       7.8164     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0072      1.00000
      2      -3.6529      1.00000
      3      -1.9990      1.00000
      4      -1.7605      1.00000
      5      -0.6165      1.00000
      6       1.0852      1.00000
      7       1.7269      1.00000
      8       4.1118     -0.00000
      9       4.3503     -0.00000
     10       6.5820     -0.00000
     11       7.0468     -0.00000
     12       7.8164     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7304      1.00000
      2      -6.3780      1.00000
      3      -4.4062      1.00000
      4      -1.6088      1.00000
      5       1.5673      1.00000
      6       4.0042     -0.00000
      7       4.2599     -0.00000
      8       5.2926     -0.00000
      9       5.5141     -0.00000
     10       5.9951     -0.00000
     11       7.0946     -0.00000
     12       7.3943     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7304      1.00000
      2      -6.3780      1.00000
      3      -4.4062      1.00000
      4      -1.6088      1.00000
      5       1.5673      1.00000
      6       4.0042     -0.00000
      7       4.2599     -0.00000
      8       5.2926     -0.00000
      9       5.5141     -0.00000
     10       5.9951     -0.00000
     11       7.0946     -0.00000
     12       7.3943     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7304      1.00000
      2      -6.3780      1.00000
      3      -4.4062      1.00000
      4      -1.6088      1.00000
      5       1.5673      1.00000
      6       4.0042     -0.00000
      7       4.2599     -0.00000
      8       5.2926     -0.00000
      9       5.5141     -0.00000
     10       5.9951     -0.00000
     11       7.0946     -0.00000
     12       7.3943     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6125      1.00000
      2      -4.2573      1.00000
      3      -2.3008      1.00000
      4       0.1086      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1644     -0.00800
      8       3.6664     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3521     -0.00000
     12       6.8993     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6125      1.00000
      2      -4.2573      1.00000
      3      -2.3008      1.00000
      4       0.1086      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1644     -0.00800
      8       3.6664     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3521     -0.00000
     12       6.8993     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6125      1.00000
      2      -4.2573      1.00000
      3      -2.3008      1.00000
      4       0.1086      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1644     -0.00800
      8       3.6664     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3521     -0.00000
     12       6.8993     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6125      1.00000
      2      -4.2573      1.00000
      3      -2.3008      1.00000
      4       0.1086      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1644     -0.00800
      8       3.6664     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3521     -0.00000
     12       6.8993     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6125      1.00000
      2      -4.2573      1.00000
      3      -2.3008      1.00000
      4       0.1086      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1644     -0.00800
      8       3.6664     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3521     -0.00000
     12       6.8993     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6125      1.00000
      2      -4.2573      1.00000
      3      -2.3008      1.00000
      4       0.1086      1.00000
      5       0.6603      1.00000
      6       1.9049      1.00000
      7       3.1644     -0.00800
      8       3.6664     -0.00000
      9       4.0111     -0.00000
     10       4.8336     -0.00000
     11       6.3521     -0.00000
     12       6.8993     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9072      1.00000
      2      -2.8698      1.00000
      3      -1.5965      1.00000
      4      -1.5532      1.00000
      5       0.0489      1.00000
      6       0.9165      1.00000
      7       2.7018      0.74950
      8       2.9767     -0.02986
      9       3.8417     -0.00000
     10       4.7739     -0.00000
     11       6.1552     -0.00000
     12       6.4660     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9072      1.00000
      2      -2.8698      1.00000
      3      -1.5965      1.00000
      4      -1.5532      1.00000
      5       0.0489      1.00000
      6       0.9165      1.00000
      7       2.7018      0.74950
      8       2.9767     -0.02985
      9       3.8417     -0.00000
     10       4.7739     -0.00000
     11       6.1552     -0.00000
     12       6.4660     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9072      1.00000
      2      -2.8698      1.00000
      3      -1.5965      1.00000
      4      -1.5532      1.00000
      5       0.0489      1.00000
      6       0.9165      1.00000
      7       2.7018      0.74950
      8       2.9767     -0.02985
      9       3.8417     -0.00000
     10       4.7739     -0.00000
     11       6.1552     -0.00000
     12       6.4660     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1882      1.00000
      2      -1.8545      1.00000
      3      -0.2264      1.00000
      4      -0.1930      1.00000
      5      -0.0641      1.00000
      6       0.9819      1.00000
      7       1.2760      1.00000
      8       2.4490      1.02385
      9       3.6683     -0.00000
     10       3.8141     -0.00000
     11       5.9537     -0.00000
     12       6.1650     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1882      1.00000
      2      -1.8545      1.00000
      3      -0.2264      1.00000
      4      -0.1930      1.00000
      5      -0.0641      1.00000
      6       0.9819      1.00000
      7       1.2760      1.00000
      8       2.4490      1.02385
      9       3.6683     -0.00000
     10       3.8141     -0.00000
     11       5.9537     -0.00000
     12       6.1658     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1882      1.00000
      2      -1.8545      1.00000
      3      -0.2264      1.00000
      4      -0.1930      1.00000
      5      -0.0641      1.00000
      6       0.9819      1.00000
      7       1.2760      1.00000
      8       2.4490      1.02385
      9       3.6683     -0.00000
     10       3.8141     -0.00000
     11       5.9536     -0.00000
     12       6.1662     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.396 -62.167  -0.000  -0.130  -0.000   0.000  -0.014   0.000
-62.167  33.203   0.000   0.060   0.000  -0.000   0.009  -0.000
 -0.000   0.000   2.099  -0.000  -0.000  -0.326   0.000   0.000
 -0.130   0.060  -0.000   1.661   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.5521: real time    114.4476
    FORNL :  cpu time      0.3435: real time      0.3490
    FORCOR:  cpu time      1.8816: real time      1.8929
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.366E-06 -.174E-05 0.155E+03   0.410E-13 0.247E-13 -.154E+03   0.200E-07 0.217E-05 -.112E+01
   -.351E-06 -.151E-05 0.510E+02   -.137E-12 -.827E-13 -.514E+02   -.108E-05 0.908E-06 0.505E+00
   -.105E-06 -.129E-05 -.527E+02   0.138E-12 0.903E-13 0.530E+02   0.398E-06 0.175E-05 -.219E+00
   -.264E-05 -.950E-06 -.153E+03   -.416E-13 -.275E-13 0.153E+03   0.227E-05 0.127E-05 0.820E+00
 -----------------------------------------------------------------------------------------------
   -.971E-06 -.468E-05 0.314E-01   0.721E-15 0.484E-14 0.000E+00   0.161E-05 0.609E-05 -.142E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.163732
      1.42873      0.82488      2.33311        -0.000001     -0.000001      0.146647
      2.85746      1.64976      4.65475         0.000001      0.000000      0.013241
      0.00000      0.00000      7.05195        -0.000001     -0.000000      0.003844
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.017326


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97645027 eV

  energy  without entropy=      -10.97732307  energy(sigma->0) =      -10.97674120
 
 d Force = 0.4435994E-05[ 0.452E-05, 0.435E-05]  d Energy = 0.5339898E-05-0.904E-06
 d Force = 0.4529060E-01[ 0.453E-01, 0.453E-01]  d Ewald  = 0.4529060E-01-0.121E-10


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


    POTLOK:  cpu time      1.8757: real time      1.8872


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.917E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0475
 eigenvalue spectrum of G is  0.0475


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


    WAVPRE:  cpu time      0.0054: real time      0.0565
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0341: real time      0.0342
    POTLOK:  cpu time      1.8762: real time      1.8887
    EDDIAG:  cpu time    154.2430: real time    155.6429
    CHARGE:  cpu time      0.1538: real time      0.1553
 writing wavefunctions
     LOOP+:  cpu time   1678.2690: real time   1693.5567


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


    POTLOK:  cpu time      0.6433: real time      0.6492
    SETDIJ:  cpu time      1.2345: real time      1.2399
    TRIAL :  cpu time    154.1952: real time    155.5664
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1548: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.2345: real time    157.6191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4368275E-03  (-0.1370782E-02)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0020410 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.05113799
  -Hartree energ DENC   =      -501.44449443
  -exchange      EXHF   =        26.42741200
  -V(xc)+E(xc)   XCENC  =       -66.91243409
  PAW double counting   =     81883.57385848   -81802.80657544
  entropy T*S    EENTRO =         0.00083957
  eigenvalues    EBANDS =       -34.77525015
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97601085 eV

  energy without entropy =      -10.97685041  energy(sigma->0) =      -10.97629070
  exchange ACFDT corr.  =        -0.00147137  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6492
    SETDIJ:  cpu time      1.2341: real time      1.2398
    TRIAL :  cpu time    154.1540: real time    155.5389
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    156.1896: real time    157.5877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3045541E-03  (-0.3659574E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0020414 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.05113799
  -Hartree energ DENC   =      -501.39866622
  -exchange      EXHF   =        26.42691888
  -V(xc)+E(xc)   XCENC  =       -66.91257681
  PAW double counting   =     81885.71407798   -81804.94679104
  entropy T*S    EENTRO =         0.00083410
  eigenvalues    EBANDS =       -34.82068890
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97631540 eV

  energy without entropy =      -10.97714950  energy(sigma->0) =      -10.97659344
  exchange ACFDT corr.  =        -0.00150417  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6485
    SETDIJ:  cpu time      1.2356: real time      1.2410
    TRIAL :  cpu time    154.2162: real time    155.5964
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1554: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    156.2526: real time    157.6456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3297614E-04  (-0.3523011E-03)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0020414 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.05113799
  -Hartree energ DENC   =      -501.38242627
  -exchange      EXHF   =        26.42681891
  -V(xc)+E(xc)   XCENC  =       -66.91261055
  PAW double counting   =     81885.92376948   -81805.15649016
  entropy T*S    EENTRO =         0.00086137
  eigenvalues    EBANDS =       -34.83681504
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97634838 eV

  energy without entropy =      -10.97720975  energy(sigma->0) =      -10.97663550
  exchange ACFDT corr.  =        -0.00150717  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6480
    SETDIJ:  cpu time      1.2369: real time      1.2423
    TRIAL :  cpu time    154.2250: real time    155.6051
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1544: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.2612: real time    157.6544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6683853E-04  (-0.1830671E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0020416 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.05113799
  -Hartree energ DENC   =      -501.39574618
  -exchange      EXHF   =        26.42698480
  -V(xc)+E(xc)   XCENC  =       -66.91256518
  PAW double counting   =     81884.96618171   -81804.19888934
  entropy T*S    EENTRO =         0.00086423
  eigenvalues    EBANDS =       -34.82381353
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97641522 eV

  energy without entropy =      -10.97727945  energy(sigma->0) =      -10.97670329
  exchange ACFDT corr.  =        -0.00149288  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2366: real time      1.2422
    TRIAL :  cpu time    153.9269: real time    155.2999
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    155.9636: real time    157.3493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1613091E-04  (-0.9018712E-04)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0020417 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.05113799
  -Hartree energ DENC   =      -501.40639027
  -exchange      EXHF   =        26.42701837
  -V(xc)+E(xc)   XCENC  =       -66.91255273
  PAW double counting   =     81885.06120815   -81804.29391506
  entropy T*S    EENTRO =         0.00085269
  eigenvalues    EBANDS =       -34.81323519
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97643135 eV

  energy without entropy =      -10.97728403  energy(sigma->0) =      -10.97671558
  exchange ACFDT corr.  =        -0.00149143  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6490
    SETDIJ:  cpu time      1.2372: real time      1.2426
    TRIAL :  cpu time    154.2865: real time    155.6644
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    156.3246: real time    157.7154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1396457E-04  (-0.7930868E-05)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0020415 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.05113799
  -Hartree energ DENC   =      -501.40619438
  -exchange      EXHF   =        26.42695043
  -V(xc)+E(xc)   XCENC  =       -66.91256983
  PAW double counting   =     81885.96021442   -81805.19293320
  entropy T*S    EENTRO =         0.00085223
  eigenvalues    EBANDS =       -34.81333657
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644531 eV

  energy without entropy =      -10.97729754  energy(sigma->0) =      -10.97672939
  exchange ACFDT corr.  =        -0.00149756  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6478
    SETDIJ:  cpu time      1.2366: real time      1.2421
    TRIAL :  cpu time    154.1818: real time    155.5681
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1545: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    156.2179: real time    157.6166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6709408E-05  (-0.2288702E-04)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0020412 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.05113799
  -Hartree energ DENC   =      -501.40339524
  -exchange      EXHF   =        26.42694132
  -V(xc)+E(xc)   XCENC  =       -66.91257327
  PAW double counting   =     81886.66878563   -81805.90150081
  entropy T*S    EENTRO =         0.00085655
  eigenvalues    EBANDS =       -34.81613302
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97645202 eV

  energy without entropy =      -10.97730857  energy(sigma->0) =      -10.97673754
  exchange ACFDT corr.  =        -0.00149786  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6488
    SETDIJ:  cpu time      1.2313: real time      1.2369
    TRIAL :  cpu time    154.1301: real time    155.5169
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    153.9263: real time    155.3172
    CHARGE:  cpu time      0.1544: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    310.0881: real time    312.8787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2670873E-05  (-0.2917556E-05)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0020411 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.05113799
  -Hartree energ DENC   =      -501.40142210
  -exchange      EXHF   =        26.42694949
  -V(xc)+E(xc)   XCENC  =       -66.91256910
  PAW double counting   =     81887.18154026   -81806.41425759
  entropy T*S    EENTRO =         0.00085472
  eigenvalues    EBANDS =       -34.81813512
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97645469 eV

  energy without entropy =      -10.97730941  energy(sigma->0) =      -10.97673960
  exchange ACFDT corr.  =        -0.00149564  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1029


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4547       2 -70.3810       3 -70.4078       4 -70.5115
 
 
 
 E-fermi :   2.7654     XC(G=0):  -4.7903     alpha+bet : -8.1680

 Fermi energy:         2.7653642932

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3394      1.00000
      2     -10.0032      1.00000
      3      -8.0497      1.00000
      4      -5.2754      1.00000
      5      -1.9511      1.00000
      6       1.9619      1.00000
      7       4.4969     -0.00000
      8       6.5214     -0.00000
      9       6.6816     -0.00000
     10      10.8160      0.00000
     11      10.8531      0.00000
     12      15.5666      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0391      1.00000
      2      -9.7019      1.00000
      3      -7.7463      1.00000
      4      -4.9660      1.00000
      5      -1.6472      1.00000
      6       2.2634      1.00112
      7       4.7535     -0.00000
      8       6.7709     -0.00000
      9       6.9256     -0.00000
     10      10.9580      0.00000
     11      11.0685      0.00000
     12      11.9888      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0391      1.00000
      2      -9.7019      1.00000
      3      -7.7463      1.00000
      4      -4.9660      1.00000
      5      -1.6472      1.00000
      6       2.2634      1.00112
      7       4.7535     -0.00000
      8       6.7709     -0.00000
      9       6.9256     -0.00000
     10      10.9580      0.00000
     11      11.0685      0.00000
     12      11.9888      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0391      1.00000
      2      -9.7019      1.00000
      3      -7.7463      1.00000
      4      -4.9660      1.00000
      5      -1.6472      1.00000
      6       2.2634      1.00112
      7       4.7535     -0.00000
      8       6.7709     -0.00000
      9       6.9256     -0.00000
     10      10.9580      0.00000
     11      11.0685      0.00000
     12      11.9888      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1378      1.00000
      2      -8.7974      1.00000
      3      -6.8360      1.00000
      4      -4.0415      1.00000
      5      -0.7417      1.00000
      6       3.1148     -0.01646
      7       5.4892     -0.00000
      8       7.2250     -0.00000
      9       7.5763     -0.00000
     10       8.1020     -0.00000
     11       8.7786      0.00000
     12      10.4228      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1378      1.00000
      2      -8.7974      1.00000
      3      -6.8360      1.00000
      4      -4.0415      1.00000
      5      -0.7417      1.00000
      6       3.1148     -0.01646
      7       5.4892     -0.00000
      8       7.2250     -0.00000
      9       7.5763     -0.00000
     10       8.1020     -0.00000
     11       8.7786      0.00000
     12      10.4228      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1378      1.00000
      2      -8.7974      1.00000
      3      -6.8360      1.00000
      4      -4.0415      1.00000
      5      -0.7417      1.00000
      6       3.1148     -0.01646
      7       5.4892     -0.00000
      8       7.2250     -0.00000
      9       7.5763     -0.00000
     10       8.1020     -0.00000
     11       8.7786      0.00000
     12      10.4228      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6333      1.00000
      2      -7.2868      1.00000
      3      -5.3176      1.00000
      4      -2.5155      1.00000
      5       0.7183      1.00000
      6       3.2789     -0.00086
      7       4.5125     -0.00000
      8       5.0074     -0.00000
      9       6.4586     -0.00000
     10       6.9380     -0.00000
     11       8.7016      0.00000
     12       8.9635      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6333      1.00000
      2      -7.2868      1.00000
      3      -5.3176      1.00000
      4      -2.5155      1.00000
      5       0.7183      1.00000
      6       3.2789     -0.00086
      7       4.5125     -0.00000
      8       5.0074     -0.00000
      9       6.4586     -0.00000
     10       6.9380     -0.00000
     11       8.7016      0.00000
     12       8.9879      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6333      1.00000
      2      -7.2868      1.00000
      3      -5.3176      1.00000
      4      -2.5155      1.00000
      5       0.7183      1.00000
      6       3.2789     -0.00086
      7       4.5125     -0.00000
      8       5.0074     -0.00000
      9       6.4586     -0.00000
     10       6.9380     -0.00000
     11       8.7016      0.00000
     12       8.9824      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5197      1.00000
      2      -5.1657      1.00000
      3      -3.2020      1.00000
      4      -0.7583      1.00000
      5      -0.2213      1.00000
      6       1.0709      1.00000
      7       2.8583      0.14927
      8       3.0710     -0.02629
      9       5.5275     -0.00000
     10       6.4955     -0.00000
     11       8.2703      0.00000
     12       8.6818      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5197      1.00000
      2      -5.1657      1.00000
      3      -3.2020      1.00000
      4      -0.7583      1.00000
      5      -0.2213      1.00000
      6       1.0709      1.00000
      7       2.8583      0.14927
      8       3.0710     -0.02629
      9       5.5275     -0.00000
     10       6.4955     -0.00000
     11       8.2703      0.00000
     12       8.6872      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5197      1.00000
      2      -5.1657      1.00000
      3      -3.2020      1.00000
      4      -0.7583      1.00000
      5      -0.2213      1.00000
      6       1.0709      1.00000
      7       2.8583      0.14927
      8       3.0710     -0.02629
      9       5.5275     -0.00000
     10       6.4955     -0.00000
     11       8.2703      0.00000
     12       8.6812      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8098      1.00000
      2      -3.7810      1.00000
      3      -2.4924      1.00000
      4      -2.4450      1.00000
      5      -0.8114      1.00000
      6       0.0372      1.00000
      7       2.3601      1.00733
      8       2.6196      0.96954
      9       5.2597     -0.00000
     10       5.6538     -0.00000
     11       8.4199      0.00000
     12       9.0279      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8098      1.00000
      2      -3.7810      1.00000
      3      -2.4924      1.00000
      4      -2.4450      1.00000
      5      -0.8114      1.00000
      6       0.0372      1.00000
      7       2.3601      1.00733
      8       2.6196      0.96954
      9       5.2597     -0.00000
     10       5.6538     -0.00000
     11       8.4199      0.00000
     12       8.9955      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8098      1.00000
      2      -3.7810      1.00000
      3      -2.4924      1.00000
      4      -2.4450      1.00000
      5      -0.8114      1.00000
      6       0.0372      1.00000
      7       2.3601      1.00733
      8       2.6196      0.96954
      9       5.2597     -0.00000
     10       5.6538     -0.00000
     11       8.4199      0.00000
     12       8.9936      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4383      1.00000
      2      -9.0990      1.00000
      3      -7.1395      1.00000
      4      -4.3490      1.00000
      5      -1.0424      1.00000
      6       2.8413      0.20176
      7       5.2558     -0.00000
      8       7.2498     -0.00000
      9       7.3844     -0.00000
     10       9.9344      0.00000
     11       9.9668      0.00000
     12      10.8801      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4383      1.00000
      2      -9.0990      1.00000
      3      -7.1395      1.00000
      4      -4.3490      1.00000
      5      -1.0424      1.00000
      6       2.8413      0.20175
      7       5.2558     -0.00000
      8       7.2498     -0.00000
      9       7.3844     -0.00000
     10       9.9344      0.00000
     11       9.9668      0.00000
     12      10.8744      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4383      1.00000
      2      -9.0990      1.00000
      3      -7.1395      1.00000
      4      -4.3490      1.00000
      5      -1.0424      1.00000
      6       2.8413      0.20175
      7       5.2558     -0.00000
      8       7.2498     -0.00000
      9       7.3844     -0.00000
     10       9.9344      0.00000
     11       9.9668      0.00000
     12      10.8772      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2355      1.00000
      2      -7.8916      1.00000
      3      -5.9250      1.00000
      4      -3.1218      1.00000
      5       0.1511      1.00000
      6       3.8596     -0.00000
      7       5.6158     -0.00000
      8       6.4156     -0.00000
      9       6.9409     -0.00000
     10       8.0066     -0.00000
     11       8.3979      0.00000
     12       8.5527      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2355      1.00000
      2      -7.8916      1.00000
      3      -5.9250      1.00000
      4      -3.1218      1.00000
      5       0.1511      1.00000
      6       3.8596     -0.00000
      7       5.6158     -0.00000
      8       6.4156     -0.00000
      9       6.9409     -0.00000
     10       8.0066     -0.00000
     11       8.3979      0.00000
     12       8.5527      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2355      1.00000
      2      -7.8916      1.00000
      3      -5.9250      1.00000
      4      -3.1218      1.00000
      5       0.1511      1.00000
      6       3.8596     -0.00000
      7       5.6158     -0.00000
      8       6.4156     -0.00000
      9       6.9409     -0.00000
     10       8.0066     -0.00000
     11       8.3979      0.00000
     12       8.5527      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2355      1.00000
      2      -7.8916      1.00000
      3      -5.9250      1.00000
      4      -3.1218      1.00000
      5       0.1511      1.00000
      6       3.8596     -0.00000
      7       5.6158     -0.00000
      8       6.4156     -0.00000
      9       6.9409     -0.00000
     10       8.0066     -0.00000
     11       8.3979      0.00000
     12       8.5527      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2355      1.00000
      2      -7.8916      1.00000
      3      -5.9250      1.00000
      4      -3.1218      1.00000
      5       0.1511      1.00000
      6       3.8596     -0.00000
      7       5.6158     -0.00000
      8       6.4156     -0.00000
      9       6.9409     -0.00000
     10       8.0066     -0.00000
     11       8.3979      0.00000
     12       8.5527      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2355      1.00000
      2      -7.8916      1.00000
      3      -5.9250      1.00000
      4      -3.1218      1.00000
      5       0.1511      1.00000
      6       3.8596     -0.00000
      7       5.6158     -0.00000
      8       6.4156     -0.00000
      9       6.9409     -0.00000
     10       8.0066     -0.00000
     11       8.3979      0.00000
     12       8.5527      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4265      1.00000
      2      -6.0757      1.00000
      3      -4.1042      1.00000
      4      -1.3253      1.00000
      5       1.3674      1.00000
      6       2.1581      1.00008
      7       3.1401     -0.01167
      8       4.8902     -0.00000
      9       5.6147     -0.00000
     10       7.0893     -0.00000
     11       7.4608     -0.00000
     12       8.0168     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4265      1.00000
      2      -6.0757      1.00000
      3      -4.1042      1.00000
      4      -1.3253      1.00000
      5       1.3674      1.00000
      6       2.1581      1.00008
      7       3.1401     -0.01167
      8       4.8902     -0.00000
      9       5.6147     -0.00000
     10       7.0893     -0.00000
     11       7.4608     -0.00000
     12       8.0168     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4265      1.00000
      2      -6.0757      1.00000
      3      -4.1042      1.00000
      4      -1.3253      1.00000
      5       1.3674      1.00000
      6       2.1581      1.00008
      7       3.1401     -0.01167
      8       4.8902     -0.00000
      9       5.6147     -0.00000
     10       7.0893     -0.00000
     11       7.4608     -0.00000
     12       8.0168     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4265      1.00000
      2      -6.0757      1.00000
      3      -4.1042      1.00000
      4      -1.3253      1.00000
      5       1.3674      1.00000
      6       2.1581      1.00008
      7       3.1401     -0.01167
      8       4.8902     -0.00000
      9       5.6147     -0.00000
     10       7.0893     -0.00000
     11       7.4608     -0.00000
     12       8.0168     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4265      1.00000
      2      -6.0757      1.00000
      3      -4.1042      1.00000
      4      -1.3253      1.00000
      5       1.3674      1.00000
      6       2.1581      1.00008
      7       3.1401     -0.01167
      8       4.8902     -0.00000
      9       5.6147     -0.00000
     10       7.0893     -0.00000
     11       7.4608     -0.00000
     12       8.0168     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4265      1.00000
      2      -6.0757      1.00000
      3      -4.1042      1.00000
      4      -1.3253      1.00000
      5       1.3674      1.00000
      6       2.1581      1.00008
      7       3.1401     -0.01167
      8       4.8902     -0.00000
      9       5.6147     -0.00000
     10       7.0893     -0.00000
     11       7.4608     -0.00000
     12       8.0168     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -3.6540      1.00000
      3      -1.9964      1.00000
      4      -1.7618      1.00000
      5      -0.6176      1.00000
      6       1.0851      1.00000
      7       1.7265      1.00000
      8       4.1120     -0.00000
      9       4.3502     -0.00000
     10       6.5835     -0.00000
     11       7.0468     -0.00000
     12       7.8162     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -3.6540      1.00000
      3      -1.9964      1.00000
      4      -1.7618      1.00000
      5      -0.6176      1.00000
      6       1.0851      1.00000
      7       1.7265      1.00000
      8       4.1120     -0.00000
      9       4.3502     -0.00000
     10       6.5835     -0.00000
     11       7.0468     -0.00000
     12       7.8162     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -3.6540      1.00000
      3      -1.9964      1.00000
      4      -1.7618      1.00000
      5      -0.6176      1.00000
      6       1.0851      1.00000
      7       1.7265      1.00000
      8       4.1120     -0.00000
      9       4.3502     -0.00000
     10       6.5835     -0.00000
     11       7.0468     -0.00000
     12       7.8162     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -3.6540      1.00000
      3      -1.9964      1.00000
      4      -1.7618      1.00000
      5      -0.6176      1.00000
      6       1.0851      1.00000
      7       1.7265      1.00000
      8       4.1120     -0.00000
      9       4.3502     -0.00000
     10       6.5835     -0.00000
     11       7.0468     -0.00000
     12       7.8162     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -3.6540      1.00000
      3      -1.9964      1.00000
      4      -1.7618      1.00000
      5      -0.6176      1.00000
      6       1.0851      1.00000
      7       1.7265      1.00000
      8       4.1120     -0.00000
      9       4.3502     -0.00000
     10       6.5835     -0.00000
     11       7.0468     -0.00000
     12       7.8162     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -3.6540      1.00000
      3      -1.9964      1.00000
      4      -1.7618      1.00000
      5      -0.6176      1.00000
      6       1.0851      1.00000
      7       1.7265      1.00000
      8       4.1120     -0.00000
      9       4.3502     -0.00000
     10       6.5835     -0.00000
     11       7.0468     -0.00000
     12       7.8162     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7283      1.00000
      2      -6.3791      1.00000
      3      -4.4068      1.00000
      4      -1.6087      1.00000
      5       1.5674      1.00000
      6       4.0056     -0.00000
      7       4.2622     -0.00000
      8       5.2913     -0.00000
      9       5.5148     -0.00000
     10       5.9926     -0.00000
     11       7.0940     -0.00000
     12       7.3940     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7283      1.00000
      2      -6.3791      1.00000
      3      -4.4068      1.00000
      4      -1.6087      1.00000
      5       1.5674      1.00000
      6       4.0056     -0.00000
      7       4.2622     -0.00000
      8       5.2913     -0.00000
      9       5.5148     -0.00000
     10       5.9926     -0.00000
     11       7.0940     -0.00000
     12       7.3940     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7283      1.00000
      2      -6.3791      1.00000
      3      -4.4068      1.00000
      4      -1.6087      1.00000
      5       1.5674      1.00000
      6       4.0056     -0.00000
      7       4.2622     -0.00000
      8       5.2913     -0.00000
      9       5.5148     -0.00000
     10       5.9926     -0.00000
     11       7.0940     -0.00000
     12       7.3940     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6104      1.00000
      2      -4.2584      1.00000
      3      -2.3014      1.00000
      4       0.1101      1.00000
      5       0.6607      1.00000
      6       1.9041      1.00000
      7       3.1663     -0.00796
      8       3.6653     -0.00000
      9       4.0115     -0.00000
     10       4.8328     -0.00000
     11       6.3518     -0.00000
     12       6.8988     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6104      1.00000
      2      -4.2584      1.00000
      3      -2.3014      1.00000
      4       0.1101      1.00000
      5       0.6607      1.00000
      6       1.9041      1.00000
      7       3.1663     -0.00796
      8       3.6653     -0.00000
      9       4.0115     -0.00000
     10       4.8328     -0.00000
     11       6.3518     -0.00000
     12       6.8988     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6104      1.00000
      2      -4.2584      1.00000
      3      -2.3014      1.00000
      4       0.1101      1.00000
      5       0.6607      1.00000
      6       1.9041      1.00000
      7       3.1663     -0.00796
      8       3.6653     -0.00000
      9       4.0115     -0.00000
     10       4.8328     -0.00000
     11       6.3518     -0.00000
     12       6.8988     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6104      1.00000
      2      -4.2584      1.00000
      3      -2.3014      1.00000
      4       0.1101      1.00000
      5       0.6607      1.00000
      6       1.9041      1.00000
      7       3.1663     -0.00796
      8       3.6653     -0.00000
      9       4.0115     -0.00000
     10       4.8328     -0.00000
     11       6.3518     -0.00000
     12       6.8988     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6104      1.00000
      2      -4.2584      1.00000
      3      -2.3014      1.00000
      4       0.1101      1.00000
      5       0.6607      1.00000
      6       1.9041      1.00000
      7       3.1663     -0.00796
      8       3.6653     -0.00000
      9       4.0115     -0.00000
     10       4.8328     -0.00000
     11       6.3518     -0.00000
     12       6.8988     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6104      1.00000
      2      -4.2584      1.00000
      3      -2.3014      1.00000
      4       0.1101      1.00000
      5       0.6607      1.00000
      6       1.9041      1.00000
      7       3.1663     -0.00796
      8       3.6653     -0.00000
      9       4.0115     -0.00000
     10       4.8328     -0.00000
     11       6.3518     -0.00000
     12       6.8988     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9050      1.00000
      2      -2.8677      1.00000
      3      -1.5931      1.00000
      4      -1.5589      1.00000
      5       0.0481      1.00000
      6       0.9161      1.00000
      7       2.7046      0.74807
      8       2.9754     -0.02983
      9       3.8416     -0.00000
     10       4.7735     -0.00000
     11       6.1551     -0.00000
     12       6.4651     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9050      1.00000
      2      -2.8677      1.00000
      3      -1.5931      1.00000
      4      -1.5589      1.00000
      5       0.0481      1.00000
      6       0.9161      1.00000
      7       2.7046      0.74807
      8       2.9754     -0.02983
      9       3.8416     -0.00000
     10       4.7735     -0.00000
     11       6.1551     -0.00000
     12       6.4651     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9050      1.00000
      2      -2.8677      1.00000
      3      -1.5931      1.00000
      4      -1.5589      1.00000
      5       0.0481      1.00000
      6       0.9161      1.00000
      7       2.7046      0.74807
      8       2.9754     -0.02983
      9       3.8416     -0.00000
     10       4.7735     -0.00000
     11       6.1551     -0.00000
     12       6.4651     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1860      1.00000
      2      -1.8555      1.00000
      3      -0.2239      1.00000
      4      -0.1889      1.00000
      5      -0.0669      1.00000
      6       0.9802      1.00000
      7       1.2754      1.00000
      8       2.4486      1.02391
      9       3.6670     -0.00000
     10       3.8145     -0.00000
     11       5.9538     -0.00000
     12       6.1630     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1860      1.00000
      2      -1.8555      1.00000
      3      -0.2239      1.00000
      4      -0.1889      1.00000
      5      -0.0669      1.00000
      6       0.9802      1.00000
      7       1.2754      1.00000
      8       2.4486      1.02391
      9       3.6670     -0.00000
     10       3.8145     -0.00000
     11       5.9533     -0.00000
     12       6.1516     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1860      1.00000
      2      -1.8555      1.00000
      3      -0.2239      1.00000
      4      -0.1889      1.00000
      5      -0.0669      1.00000
      6       0.9802      1.00000
      7       1.2754      1.00000
      8       2.4486      1.02391
      9       3.6670     -0.00000
     10       3.8145     -0.00000
     11       5.9529     -0.00000
     12       6.1629     -0.00000
 Fermi energy:         2.7653642932

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3394      1.00000
      2     -10.0032      1.00000
      3      -8.0497      1.00000
      4      -5.2754      1.00000
      5      -1.9511      1.00000
      6       1.9619      1.00000
      7       4.4969     -0.00000
      8       6.5214     -0.00000
      9       6.6816     -0.00000
     10      10.8160      0.00000
     11      10.8531      0.00000
     12      15.5945      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0391      1.00000
      2      -9.7019      1.00000
      3      -7.7463      1.00000
      4      -4.9660      1.00000
      5      -1.6472      1.00000
      6       2.2634      1.00112
      7       4.7535     -0.00000
      8       6.7709     -0.00000
      9       6.9256     -0.00000
     10      10.9580      0.00000
     11      11.0685      0.00000
     12      11.9888      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0391      1.00000
      2      -9.7019      1.00000
      3      -7.7463      1.00000
      4      -4.9660      1.00000
      5      -1.6472      1.00000
      6       2.2634      1.00112
      7       4.7535     -0.00000
      8       6.7709     -0.00000
      9       6.9256     -0.00000
     10      10.9580      0.00000
     11      11.0685      0.00000
     12      11.9888      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0391      1.00000
      2      -9.7019      1.00000
      3      -7.7463      1.00000
      4      -4.9660      1.00000
      5      -1.6472      1.00000
      6       2.2634      1.00112
      7       4.7535     -0.00000
      8       6.7709     -0.00000
      9       6.9256     -0.00000
     10      10.9580      0.00000
     11      11.0685      0.00000
     12      11.9888      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1378      1.00000
      2      -8.7974      1.00000
      3      -6.8360      1.00000
      4      -4.0415      1.00000
      5      -0.7417      1.00000
      6       3.1148     -0.01646
      7       5.4892     -0.00000
      8       7.2250     -0.00000
      9       7.5763     -0.00000
     10       8.1020     -0.00000
     11       8.7786      0.00000
     12      10.4228      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1378      1.00000
      2      -8.7974      1.00000
      3      -6.8360      1.00000
      4      -4.0415      1.00000
      5      -0.7417      1.00000
      6       3.1148     -0.01646
      7       5.4892     -0.00000
      8       7.2250     -0.00000
      9       7.5763     -0.00000
     10       8.1020     -0.00000
     11       8.7786      0.00000
     12      10.4228      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1378      1.00000
      2      -8.7974      1.00000
      3      -6.8360      1.00000
      4      -4.0415      1.00000
      5      -0.7417      1.00000
      6       3.1148     -0.01646
      7       5.4892     -0.00000
      8       7.2250     -0.00000
      9       7.5763     -0.00000
     10       8.1020     -0.00000
     11       8.7786      0.00000
     12      10.4228      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6333      1.00000
      2      -7.2868      1.00000
      3      -5.3176      1.00000
      4      -2.5155      1.00000
      5       0.7183      1.00000
      6       3.2789     -0.00086
      7       4.5125     -0.00000
      8       5.0074     -0.00000
      9       6.4586     -0.00000
     10       6.9380     -0.00000
     11       8.7017      0.00000
     12       9.0527      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6333      1.00000
      2      -7.2868      1.00000
      3      -5.3176      1.00000
      4      -2.5155      1.00000
      5       0.7183      1.00000
      6       3.2789     -0.00086
      7       4.5125     -0.00000
      8       5.0074     -0.00000
      9       6.4586     -0.00000
     10       6.9380     -0.00000
     11       8.7016      0.00000
     12       9.0522      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6333      1.00000
      2      -7.2868      1.00000
      3      -5.3176      1.00000
      4      -2.5155      1.00000
      5       0.7183      1.00000
      6       3.2789     -0.00086
      7       4.5125     -0.00000
      8       5.0074     -0.00000
      9       6.4586     -0.00000
     10       6.9380     -0.00000
     11       8.7016      0.00000
     12       9.0393      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5197      1.00000
      2      -5.1657      1.00000
      3      -3.2020      1.00000
      4      -0.7583      1.00000
      5      -0.2213      1.00000
      6       1.0709      1.00000
      7       2.8583      0.14927
      8       3.0710     -0.02629
      9       5.5275     -0.00000
     10       6.4955     -0.00000
     11       8.2703      0.00000
     12       8.6812      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5197      1.00000
      2      -5.1657      1.00000
      3      -3.2020      1.00000
      4      -0.7583      1.00000
      5      -0.2213      1.00000
      6       1.0709      1.00000
      7       2.8583      0.14927
      8       3.0710     -0.02629
      9       5.5275     -0.00000
     10       6.4955     -0.00000
     11       8.2703      0.00000
     12       8.6812      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5197      1.00000
      2      -5.1657      1.00000
      3      -3.2020      1.00000
      4      -0.7583      1.00000
      5      -0.2213      1.00000
      6       1.0709      1.00000
      7       2.8583      0.14926
      8       3.0710     -0.02629
      9       5.5275     -0.00000
     10       6.4955     -0.00000
     11       8.2703      0.00000
     12       8.6812      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8098      1.00000
      2      -3.7810      1.00000
      3      -2.4924      1.00000
      4      -2.4450      1.00000
      5      -0.8114      1.00000
      6       0.0372      1.00000
      7       2.3601      1.00733
      8       2.6196      0.96954
      9       5.2597     -0.00000
     10       5.6538     -0.00000
     11       8.4199      0.00000
     12       8.9933      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8098      1.00000
      2      -3.7810      1.00000
      3      -2.4924      1.00000
      4      -2.4450      1.00000
      5      -0.8114      1.00000
      6       0.0372      1.00000
      7       2.3601      1.00733
      8       2.6196      0.96954
      9       5.2597     -0.00000
     10       5.6538     -0.00000
     11       8.4199      0.00000
     12       8.9940      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8098      1.00000
      2      -3.7810      1.00000
      3      -2.4924      1.00000
      4      -2.4450      1.00000
      5      -0.8114      1.00000
      6       0.0372      1.00000
      7       2.3601      1.00733
      8       2.6196      0.96954
      9       5.2597     -0.00000
     10       5.6538     -0.00000
     11       8.4199      0.00000
     12       8.9935      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4383      1.00000
      2      -9.0990      1.00000
      3      -7.1395      1.00000
      4      -4.3490      1.00000
      5      -1.0424      1.00000
      6       2.8413      0.20175
      7       5.2558     -0.00000
      8       7.2498     -0.00000
      9       7.3844     -0.00000
     10       9.9344      0.00000
     11       9.9668      0.00000
     12      10.8641      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4383      1.00000
      2      -9.0990      1.00000
      3      -7.1395      1.00000
      4      -4.3490      1.00000
      5      -1.0424      1.00000
      6       2.8413      0.20175
      7       5.2558     -0.00000
      8       7.2498     -0.00000
      9       7.3844     -0.00000
     10       9.9344      0.00000
     11       9.9668      0.00000
     12      10.8496      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4383      1.00000
      2      -9.0990      1.00000
      3      -7.1395      1.00000
      4      -4.3490      1.00000
      5      -1.0424      1.00000
      6       2.8413      0.20175
      7       5.2558     -0.00000
      8       7.2498     -0.00000
      9       7.3844     -0.00000
     10       9.9344      0.00000
     11       9.9668      0.00000
     12      10.8589      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2355      1.00000
      2      -7.8916      1.00000
      3      -5.9250      1.00000
      4      -3.1218      1.00000
      5       0.1511      1.00000
      6       3.8596     -0.00000
      7       5.6158     -0.00000
      8       6.4156     -0.00000
      9       6.9409     -0.00000
     10       8.0066     -0.00000
     11       8.3980      0.00000
     12       8.5527      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2355      1.00000
      2      -7.8916      1.00000
      3      -5.9250      1.00000
      4      -3.1218      1.00000
      5       0.1511      1.00000
      6       3.8596     -0.00000
      7       5.6158     -0.00000
      8       6.4156     -0.00000
      9       6.9409     -0.00000
     10       8.0066     -0.00000
     11       8.3980      0.00000
     12       8.5527      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2355      1.00000
      2      -7.8916      1.00000
      3      -5.9250      1.00000
      4      -3.1218      1.00000
      5       0.1511      1.00000
      6       3.8596     -0.00000
      7       5.6158     -0.00000
      8       6.4156     -0.00000
      9       6.9409     -0.00000
     10       8.0066     -0.00000
     11       8.3980      0.00000
     12       8.5527      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2355      1.00000
      2      -7.8916      1.00000
      3      -5.9250      1.00000
      4      -3.1218      1.00000
      5       0.1511      1.00000
      6       3.8596     -0.00000
      7       5.6158     -0.00000
      8       6.4156     -0.00000
      9       6.9409     -0.00000
     10       8.0066     -0.00000
     11       8.3980      0.00000
     12       8.5527      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2355      1.00000
      2      -7.8916      1.00000
      3      -5.9250      1.00000
      4      -3.1218      1.00000
      5       0.1511      1.00000
      6       3.8596     -0.00000
      7       5.6158     -0.00000
      8       6.4156     -0.00000
      9       6.9409     -0.00000
     10       8.0066     -0.00000
     11       8.3980      0.00000
     12       8.5527      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2355      1.00000
      2      -7.8916      1.00000
      3      -5.9250      1.00000
      4      -3.1218      1.00000
      5       0.1511      1.00000
      6       3.8596     -0.00000
      7       5.6158     -0.00000
      8       6.4156     -0.00000
      9       6.9409     -0.00000
     10       8.0066     -0.00000
     11       8.3980      0.00000
     12       8.5527      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4265      1.00000
      2      -6.0757      1.00000
      3      -4.1042      1.00000
      4      -1.3253      1.00000
      5       1.3674      1.00000
      6       2.1581      1.00008
      7       3.1401     -0.01167
      8       4.8902     -0.00000
      9       5.6147     -0.00000
     10       7.0893     -0.00000
     11       7.4608     -0.00000
     12       8.0168     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4265      1.00000
      2      -6.0757      1.00000
      3      -4.1042      1.00000
      4      -1.3253      1.00000
      5       1.3674      1.00000
      6       2.1581      1.00008
      7       3.1401     -0.01167
      8       4.8902     -0.00000
      9       5.6147     -0.00000
     10       7.0893     -0.00000
     11       7.4608     -0.00000
     12       8.0168     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4265      1.00000
      2      -6.0757      1.00000
      3      -4.1042      1.00000
      4      -1.3253      1.00000
      5       1.3674      1.00000
      6       2.1581      1.00008
      7       3.1401     -0.01167
      8       4.8902     -0.00000
      9       5.6147     -0.00000
     10       7.0893     -0.00000
     11       7.4608     -0.00000
     12       8.0168     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4265      1.00000
      2      -6.0757      1.00000
      3      -4.1042      1.00000
      4      -1.3253      1.00000
      5       1.3674      1.00000
      6       2.1581      1.00008
      7       3.1401     -0.01167
      8       4.8902     -0.00000
      9       5.6147     -0.00000
     10       7.0893     -0.00000
     11       7.4608     -0.00000
     12       8.0168     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4265      1.00000
      2      -6.0757      1.00000
      3      -4.1042      1.00000
      4      -1.3253      1.00000
      5       1.3674      1.00000
      6       2.1581      1.00008
      7       3.1401     -0.01167
      8       4.8902     -0.00000
      9       5.6147     -0.00000
     10       7.0893     -0.00000
     11       7.4608     -0.00000
     12       8.0168     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4265      1.00000
      2      -6.0757      1.00000
      3      -4.1042      1.00000
      4      -1.3253      1.00000
      5       1.3674      1.00000
      6       2.1581      1.00008
      7       3.1401     -0.01167
      8       4.8902     -0.00000
      9       5.6147     -0.00000
     10       7.0893     -0.00000
     11       7.4608     -0.00000
     12       8.0168     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -3.6540      1.00000
      3      -1.9964      1.00000
      4      -1.7618      1.00000
      5      -0.6176      1.00000
      6       1.0851      1.00000
      7       1.7265      1.00000
      8       4.1120     -0.00000
      9       4.3502     -0.00000
     10       6.5835     -0.00000
     11       7.0468     -0.00000
     12       7.8162     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -3.6540      1.00000
      3      -1.9964      1.00000
      4      -1.7618      1.00000
      5      -0.6176      1.00000
      6       1.0851      1.00000
      7       1.7265      1.00000
      8       4.1120     -0.00000
      9       4.3502     -0.00000
     10       6.5835     -0.00000
     11       7.0468     -0.00000
     12       7.8162     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -3.6540      1.00000
      3      -1.9964      1.00000
      4      -1.7618      1.00000
      5      -0.6176      1.00000
      6       1.0851      1.00000
      7       1.7265      1.00000
      8       4.1120     -0.00000
      9       4.3502     -0.00000
     10       6.5835     -0.00000
     11       7.0468     -0.00000
     12       7.8162     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -3.6540      1.00000
      3      -1.9964      1.00000
      4      -1.7618      1.00000
      5      -0.6176      1.00000
      6       1.0851      1.00000
      7       1.7265      1.00000
      8       4.1120     -0.00000
      9       4.3502     -0.00000
     10       6.5835     -0.00000
     11       7.0468     -0.00000
     12       7.8162     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -3.6540      1.00000
      3      -1.9964      1.00000
      4      -1.7618      1.00000
      5      -0.6176      1.00000
      6       1.0851      1.00000
      7       1.7265      1.00000
      8       4.1120     -0.00000
      9       4.3502     -0.00000
     10       6.5835     -0.00000
     11       7.0468     -0.00000
     12       7.8162     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -3.6540      1.00000
      3      -1.9964      1.00000
      4      -1.7618      1.00000
      5      -0.6176      1.00000
      6       1.0851      1.00000
      7       1.7265      1.00000
      8       4.1120     -0.00000
      9       4.3502     -0.00000
     10       6.5835     -0.00000
     11       7.0468     -0.00000
     12       7.8162     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7283      1.00000
      2      -6.3791      1.00000
      3      -4.4068      1.00000
      4      -1.6087      1.00000
      5       1.5674      1.00000
      6       4.0056     -0.00000
      7       4.2622     -0.00000
      8       5.2913     -0.00000
      9       5.5148     -0.00000
     10       5.9926     -0.00000
     11       7.0940     -0.00000
     12       7.3940     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7283      1.00000
      2      -6.3791      1.00000
      3      -4.4068      1.00000
      4      -1.6087      1.00000
      5       1.5674      1.00000
      6       4.0056     -0.00000
      7       4.2622     -0.00000
      8       5.2913     -0.00000
      9       5.5148     -0.00000
     10       5.9926     -0.00000
     11       7.0940     -0.00000
     12       7.3940     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7283      1.00000
      2      -6.3791      1.00000
      3      -4.4068      1.00000
      4      -1.6087      1.00000
      5       1.5674      1.00000
      6       4.0056     -0.00000
      7       4.2622     -0.00000
      8       5.2913     -0.00000
      9       5.5148     -0.00000
     10       5.9926     -0.00000
     11       7.0940     -0.00000
     12       7.3940     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6104      1.00000
      2      -4.2584      1.00000
      3      -2.3014      1.00000
      4       0.1101      1.00000
      5       0.6607      1.00000
      6       1.9041      1.00000
      7       3.1663     -0.00796
      8       3.6653     -0.00000
      9       4.0115     -0.00000
     10       4.8328     -0.00000
     11       6.3518     -0.00000
     12       6.8988     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6104      1.00000
      2      -4.2584      1.00000
      3      -2.3014      1.00000
      4       0.1101      1.00000
      5       0.6607      1.00000
      6       1.9041      1.00000
      7       3.1663     -0.00796
      8       3.6653     -0.00000
      9       4.0115     -0.00000
     10       4.8328     -0.00000
     11       6.3518     -0.00000
     12       6.8988     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6104      1.00000
      2      -4.2584      1.00000
      3      -2.3014      1.00000
      4       0.1101      1.00000
      5       0.6607      1.00000
      6       1.9041      1.00000
      7       3.1663     -0.00796
      8       3.6653     -0.00000
      9       4.0115     -0.00000
     10       4.8328     -0.00000
     11       6.3518     -0.00000
     12       6.8988     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6104      1.00000
      2      -4.2584      1.00000
      3      -2.3014      1.00000
      4       0.1101      1.00000
      5       0.6607      1.00000
      6       1.9041      1.00000
      7       3.1663     -0.00796
      8       3.6653     -0.00000
      9       4.0115     -0.00000
     10       4.8328     -0.00000
     11       6.3518     -0.00000
     12       6.8988     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6104      1.00000
      2      -4.2584      1.00000
      3      -2.3014      1.00000
      4       0.1101      1.00000
      5       0.6607      1.00000
      6       1.9041      1.00000
      7       3.1663     -0.00796
      8       3.6653     -0.00000
      9       4.0115     -0.00000
     10       4.8328     -0.00000
     11       6.3518     -0.00000
     12       6.8988     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6104      1.00000
      2      -4.2584      1.00000
      3      -2.3014      1.00000
      4       0.1101      1.00000
      5       0.6607      1.00000
      6       1.9041      1.00000
      7       3.1663     -0.00796
      8       3.6653     -0.00000
      9       4.0115     -0.00000
     10       4.8328     -0.00000
     11       6.3518     -0.00000
     12       6.8988     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9050      1.00000
      2      -2.8677      1.00000
      3      -1.5931      1.00000
      4      -1.5589      1.00000
      5       0.0481      1.00000
      6       0.9161      1.00000
      7       2.7046      0.74807
      8       2.9754     -0.02983
      9       3.8416     -0.00000
     10       4.7735     -0.00000
     11       6.1551     -0.00000
     12       6.4651     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9050      1.00000
      2      -2.8677      1.00000
      3      -1.5931      1.00000
      4      -1.5589      1.00000
      5       0.0481      1.00000
      6       0.9161      1.00000
      7       2.7046      0.74807
      8       2.9754     -0.02983
      9       3.8416     -0.00000
     10       4.7735     -0.00000
     11       6.1551     -0.00000
     12       6.4651     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9050      1.00000
      2      -2.8677      1.00000
      3      -1.5931      1.00000
      4      -1.5589      1.00000
      5       0.0481      1.00000
      6       0.9161      1.00000
      7       2.7046      0.74807
      8       2.9754     -0.02983
      9       3.8416     -0.00000
     10       4.7735     -0.00000
     11       6.1551     -0.00000
     12       6.4651     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1860      1.00000
      2      -1.8555      1.00000
      3      -0.2239      1.00000
      4      -0.1889      1.00000
      5      -0.0669      1.00000
      6       0.9802      1.00000
      7       1.2754      1.00000
      8       2.4486      1.02391
      9       3.6670     -0.00000
     10       3.8145     -0.00000
     11       5.9535     -0.00000
     12       6.1647     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1860      1.00000
      2      -1.8555      1.00000
      3      -0.2239      1.00000
      4      -0.1889      1.00000
      5      -0.0669      1.00000
      6       0.9802      1.00000
      7       1.2754      1.00000
      8       2.4486      1.02391
      9       3.6670     -0.00000
     10       3.8145     -0.00000
     11       5.9534     -0.00000
     12       6.1656     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1860      1.00000
      2      -1.8555      1.00000
      3      -0.2239      1.00000
      4      -0.1889      1.00000
      5      -0.0669      1.00000
      6       0.9802      1.00000
      7       1.2754      1.00000
      8       2.4486      1.02391
      9       3.6670     -0.00000
     10       3.8145     -0.00000
     11       5.9534     -0.00000
     12       6.1661     -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
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.401 -62.169  -0.000  -0.131  -0.000   0.000  -0.014   0.000
-62.169  33.205  -0.000   0.061   0.000  -0.000   0.009  -0.000
 -0.000  -0.000   2.100  -0.000   0.000  -0.326   0.000  -0.000
 -0.131   0.061  -0.000   1.662   0.000   0.000  -0.255  -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  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.4624: real time    114.3594
    FORNL :  cpu time      0.3434: real time      0.3483
    FORCOR:  cpu time      1.8766: real time      1.8877
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.171E-05 -.145E-06 0.155E+03   0.412E-13 0.248E-13 -.154E+03   0.142E-05 0.219E-06 -.112E+01
   -.251E-05 -.946E-06 0.510E+02   -.133E-12 -.760E-13 -.513E+02   0.307E-05 0.934E-06 0.507E+00
   -.457E-06 -.316E-06 -.527E+02   0.134E-12 0.777E-13 0.529E+02   0.425E-06 0.182E-06 -.220E+00
   0.116E-05 -.490E-06 -.153E+03   -.411E-13 -.217E-13 0.153E+03   -.133E-05 0.573E-06 0.822E+00
 -----------------------------------------------------------------------------------------------
   -.325E-06 -.657E-07 -.959E-02   0.721E-15 0.484E-14 0.000E+00   0.358E-05 0.191E-05 -.107E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.156184
      1.42873      0.82488      2.33311         0.000000     -0.000000      0.139510
      2.85746      1.64976      4.65506         0.000001      0.000000      0.004576
      0.00000      0.00000      7.05221        -0.000000      0.000000      0.012098
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000002     -0.020093


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97645469 eV

  energy  without entropy=      -10.97730941  energy(sigma->0) =      -10.97673960
 
 d Force = 0.4872015E-05[ 0.459E-05, 0.515E-05]  d Energy = 0.4424597E-05 0.447E-06
 d Force = 0.5647187E-01[ 0.565E-01, 0.565E-01]  d Ewald  = 0.5647187E-01-0.944E-11


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


    POTLOK:  cpu time      1.8811: real time      1.8926


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.807E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0809
 eigenvalue spectrum of G is  0.0809


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


    WAVPRE:  cpu time      0.0054: real time      0.0560
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0340
    POTLOK:  cpu time      1.8778: real time      1.8896
    EDDIAG:  cpu time    154.0184: real time    155.4040
    CHARGE:  cpu time      0.1548: real time      0.1563
 writing wavefunctions
     LOOP+:  cpu time   1677.7078: real time   1692.9297


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


    POTLOK:  cpu time      0.6436: real time      0.6492
    SETDIJ:  cpu time      1.2307: real time      1.2364
    TRIAL :  cpu time    153.8183: real time    155.1787
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1551: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    155.8546: real time    157.2285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4451061E-03  (-0.1402389E-02)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020444 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99030659
  -Hartree energ DENC   =      -501.36111765
  -exchange      EXHF   =        26.42653487
  -V(xc)+E(xc)   XCENC  =       -66.91268188
  PAW double counting   =     81887.97708800   -81807.20978598
  entropy T*S    EENTRO =         0.00084793
  eigenvalues    EBANDS =       -34.79659464
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97600692 eV

  energy without entropy =      -10.97685484  energy(sigma->0) =      -10.97628956
  exchange ACFDT corr.  =        -0.00152073  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6492
    SETDIJ:  cpu time      1.2343: real time      1.2398
    TRIAL :  cpu time    153.7519: real time    155.1342
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1551: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    155.7873: real time    157.1826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3107875E-03  (-0.3727305E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020444 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99030659
  -Hartree energ DENC   =      -501.35118745
  -exchange      EXHF   =        26.42667266
  -V(xc)+E(xc)   XCENC  =       -66.91265688
  PAW double counting   =     81887.21989333   -81806.45259676
  entropy T*S    EENTRO =         0.00083946
  eigenvalues    EBANDS =       -34.80703027
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97631770 eV

  energy without entropy =      -10.97715717  energy(sigma->0) =      -10.97659752
  exchange ACFDT corr.  =        -0.00150109  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6495
    SETDIJ:  cpu time      1.2333: real time      1.2388
    TRIAL :  cpu time    153.9999: real time    155.3805
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1549: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.0343: real time    157.4277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3392606E-04  (-0.3588709E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020449 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99030659
  -Hartree energ DENC   =      -501.33415252
  -exchange      EXHF   =        26.42653165
  -V(xc)+E(xc)   XCENC  =       -66.91270444
  PAW double counting   =     81887.74410850   -81806.97680953
  entropy T*S    EENTRO =         0.00081618
  eigenvalues    EBANDS =       -34.82390449
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97635163 eV

  energy without entropy =      -10.97716781  energy(sigma->0) =      -10.97662369
  exchange ACFDT corr.  =        -0.00150561  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2313: real time      1.2371
    TRIAL :  cpu time    154.2105: real time    155.5928
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1540: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time    156.2414: real time    157.6365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6642798E-04  (-0.2005144E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020450 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99030659
  -Hartree energ DENC   =      -501.32857196
  -exchange      EXHF   =        26.42635240
  -V(xc)+E(xc)   XCENC  =       -66.91275491
  PAW double counting   =     81888.53852484   -81807.77123056
  entropy T*S    EENTRO =         0.00082301
  eigenvalues    EBANDS =       -34.82929380
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97641806 eV

  energy without entropy =      -10.97724106  energy(sigma->0) =      -10.97669239
  exchange ACFDT corr.  =        -0.00151793  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6489
    SETDIJ:  cpu time      1.2313: real time      1.2371
    TRIAL :  cpu time    154.3736: real time    155.7659
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1548: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.4057: real time    157.8110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1761863E-04  (-0.9119068E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020450 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99030659
  -Hartree energ DENC   =      -501.33900115
  -exchange      EXHF   =        26.42640802
  -V(xc)+E(xc)   XCENC  =       -66.91273774
  PAW double counting   =     81888.47256950   -81807.70527653
  entropy T*S    EENTRO =         0.00083787
  eigenvalues    EBANDS =       -34.81896052
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97643568 eV

  energy without entropy =      -10.97727355  energy(sigma->0) =      -10.97671497
  exchange ACFDT corr.  =        -0.00151437  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2298: real time      1.2350
    TRIAL :  cpu time    154.0153: real time    155.3992
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1550: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.0455: real time    157.4418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1392642E-04  (-0.8049170E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020450 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99030659
  -Hartree energ DENC   =      -501.34743287
  -exchange      EXHF   =        26.42651612
  -V(xc)+E(xc)   XCENC  =       -66.91270690
  PAW double counting   =     81888.28681141   -81807.51950607
  entropy T*S    EENTRO =         0.00083496
  eigenvalues    EBANDS =       -34.81070890
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644960 eV

  energy without entropy =      -10.97728456  energy(sigma->0) =      -10.97672792
  exchange ACFDT corr.  =        -0.00150656  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6482
    SETDIJ:  cpu time      1.2313: real time      1.2368
    TRIAL :  cpu time    154.1454: real time    155.5248
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1545: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.1762: real time    157.5691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6815972E-05  (-0.2333893E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020450 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99030659
  -Hartree energ DENC   =      -501.34440324
  -exchange      EXHF   =        26.42649815
  -V(xc)+E(xc)   XCENC  =       -66.91271181
  PAW double counting   =     81888.86300430   -81808.09570194
  entropy T*S    EENTRO =         0.00082642
  eigenvalues    EBANDS =       -34.81371658
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97645642 eV

  energy without entropy =      -10.97728284  energy(sigma->0) =      -10.97673189
  exchange ACFDT corr.  =        -0.00150813  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6491
    SETDIJ:  cpu time      1.2296: real time      1.2352
    TRIAL :  cpu time    154.2158: real time    155.5952
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    153.8720: real time    155.2544
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    310.1184: real time    312.8928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2753543E-05  (-0.2916755E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020448 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.99030659
  -Hartree energ DENC   =      -501.33867492
  -exchange      EXHF   =        26.42644293
  -V(xc)+E(xc)   XCENC  =       -66.91272841
  PAW double counting   =     81889.68608634   -81808.91878931
  entropy T*S    EENTRO =         0.00082698
  eigenvalues    EBANDS =       -34.81935828
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97645917 eV

  energy without entropy =      -10.97728615  energy(sigma->0) =      -10.97673483
  exchange ACFDT corr.  =        -0.00151265  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0523


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4809       2 -70.3936       3 -70.3960       4 -70.4856
 
 
 
 E-fermi :   2.7652     XC(G=0):  -4.7904     alpha+bet : -8.1680

 Fermi energy:         2.7652473587

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3407      1.00000
      2     -10.0024      1.00000
      3      -8.0488      1.00000
      4      -5.2762      1.00000
      5      -1.9515      1.00000
      6       1.9616      1.00000
      7       4.4966     -0.00000
      8       6.5214     -0.00000
      9       6.6814     -0.00000
     10      10.8155      0.00000
     11      10.8534      0.00000
     12      15.5653      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0404      1.00000
      2      -9.7011      1.00000
      3      -7.7454      1.00000
      4      -4.9668      1.00000
      5      -1.6476      1.00000
      6       2.2631      1.00110
      7       4.7533     -0.00000
      8       6.7709     -0.00000
      9       6.9254     -0.00000
     10      10.9576      0.00000
     11      11.0685      0.00000
     12      11.9875      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0404      1.00000
      2      -9.7011      1.00000
      3      -7.7454      1.00000
      4      -4.9668      1.00000
      5      -1.6476      1.00000
      6       2.2631      1.00110
      7       4.7533     -0.00000
      8       6.7709     -0.00000
      9       6.9254     -0.00000
     10      10.9576      0.00000
     11      11.0685      0.00000
     12      11.9875      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0404      1.00000
      2      -9.7011      1.00000
      3      -7.7454      1.00000
      4      -4.9668      1.00000
      5      -1.6476      1.00000
      6       2.2631      1.00110
      7       4.7533     -0.00000
      8       6.7709     -0.00000
      9       6.9254     -0.00000
     10      10.9576      0.00000
     11      11.0685      0.00000
     12      11.9875      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1391      1.00000
      2      -8.7966      1.00000
      3      -6.8351      1.00000
      4      -4.0423      1.00000
      5      -0.7421      1.00000
      6       3.1145     -0.01658
      7       5.4889     -0.00000
      8       7.2244     -0.00000
      9       7.5761     -0.00000
     10       8.1010     -0.00000
     11       8.7796      0.00000
     12      10.4237      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1391      1.00000
      2      -8.7966      1.00000
      3      -6.8351      1.00000
      4      -4.0423      1.00000
      5      -0.7421      1.00000
      6       3.1145     -0.01658
      7       5.4889     -0.00000
      8       7.2244     -0.00000
      9       7.5761     -0.00000
     10       8.1010     -0.00000
     11       8.7796      0.00000
     12      10.4237      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1391      1.00000
      2      -8.7966      1.00000
      3      -6.8351      1.00000
      4      -4.0423      1.00000
      5      -0.7421      1.00000
      6       3.1145     -0.01658
      7       5.4889     -0.00000
      8       7.2244     -0.00000
      9       7.5761     -0.00000
     10       8.1010     -0.00000
     11       8.7796      0.00000
     12      10.4237      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6346      1.00000
      2      -7.2860      1.00000
      3      -5.3167      1.00000
      4      -2.5162      1.00000
      5       0.7180      1.00000
      6       3.2777     -0.00085
      7       4.5123     -0.00000
      8       5.0082     -0.00000
      9       6.4595     -0.00000
     10       6.9380     -0.00000
     11       8.7013      0.00000
     12       8.9623      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6346      1.00000
      2      -7.2860      1.00000
      3      -5.3166      1.00000
      4      -2.5162      1.00000
      5       0.7180      1.00000
      6       3.2777     -0.00085
      7       4.5123     -0.00000
      8       5.0082     -0.00000
      9       6.4595     -0.00000
     10       6.9380     -0.00000
     11       8.7013      0.00000
     12       8.9852      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6346      1.00000
      2      -7.2860      1.00000
      3      -5.3167      1.00000
      4      -2.5162      1.00000
      5       0.7180      1.00000
      6       3.2777     -0.00085
      7       4.5123     -0.00000
      8       5.0082     -0.00000
      9       6.4595     -0.00000
     10       6.9380     -0.00000
     11       8.7013      0.00000
     12       8.9802      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5210      1.00000
      2      -5.1649      1.00000
      3      -3.2010      1.00000
      4      -0.7596      1.00000
      5      -0.2217      1.00000
      6       1.0713      1.00000
      7       2.8586      0.14895
      8       3.0714     -0.02627
      9       5.5269     -0.00000
     10       6.4953     -0.00000
     11       8.2700      0.00000
     12       8.6813      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5210      1.00000
      2      -5.1649      1.00000
      3      -3.2010      1.00000
      4      -0.7596      1.00000
      5      -0.2217      1.00000
      6       1.0713      1.00000
      7       2.8585      0.14896
      8       3.0714     -0.02627
      9       5.5269     -0.00000
     10       6.4953     -0.00000
     11       8.2700      0.00000
     12       8.6832      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5210      1.00000
      2      -5.1649      1.00000
      3      -3.2010      1.00000
      4      -0.7596      1.00000
      5      -0.2217      1.00000
      6       1.0713      1.00000
      7       2.8586      0.14895
      8       3.0714     -0.02627
      9       5.5269     -0.00000
     10       6.4953     -0.00000
     11       8.2700      0.00000
     12       8.6810      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8113      1.00000
      2      -3.7822      1.00000
      3      -2.4942      1.00000
      4      -2.4414      1.00000
      5      -0.8102      1.00000
      6       0.0380      1.00000
      7       2.3595      1.00731
      8       2.6189      0.96994
      9       5.2597     -0.00000
     10       5.6532     -0.00000
     11       8.4198      0.00000
     12       9.0122      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8113      1.00000
      2      -3.7822      1.00000
      3      -2.4942      1.00000
      4      -2.4414      1.00000
      5      -0.8102      1.00000
      6       0.0380      1.00000
      7       2.3595      1.00731
      8       2.6189      0.96994
      9       5.2597     -0.00000
     10       5.6532     -0.00000
     11       8.4198      0.00000
     12       8.9945      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8113      1.00000
      2      -3.7822      1.00000
      3      -2.4942      1.00000
      4      -2.4414      1.00000
      5      -0.8102      1.00000
      6       0.0380      1.00000
      7       2.3595      1.00731
      8       2.6189      0.96994
      9       5.2597     -0.00000
     10       5.6532     -0.00000
     11       8.4198      0.00000
     12       8.9934      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4396      1.00000
      2      -9.0982      1.00000
      3      -7.1386      1.00000
      4      -4.3498      1.00000
      5      -1.0427      1.00000
      6       2.8410      0.20368
      7       5.2555     -0.00000
      8       7.2499     -0.00000
      9       7.3842     -0.00000
     10       9.9309      0.00000
     11       9.9675      0.00000
     12      10.8779      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4396      1.00000
      2      -9.0982      1.00000
      3      -7.1386      1.00000
      4      -4.3498      1.00000
      5      -1.0427      1.00000
      6       2.8410      0.20368
      7       5.2556     -0.00000
      8       7.2499     -0.00000
      9       7.3842     -0.00000
     10       9.9309      0.00000
     11       9.9674      0.00000
     12      10.8763      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4396      1.00000
      2      -9.0982      1.00000
      3      -7.1386      1.00000
      4      -4.3498      1.00000
      5      -1.0427      1.00000
      6       2.8410      0.20368
      7       5.2556     -0.00000
      8       7.2499     -0.00000
      9       7.3842     -0.00000
     10       9.9309      0.00000
     11       9.9674      0.00000
     12      10.8796      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2368      1.00000
      2      -7.8908      1.00000
      3      -5.9241      1.00000
      4      -3.1226      1.00000
      5       0.1508      1.00000
      6       3.8593     -0.00000
      7       5.6147     -0.00000
      8       6.4152     -0.00000
      9       6.9418     -0.00000
     10       8.0058     -0.00000
     11       8.3983      0.00000
     12       8.5529      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2368      1.00000
      2      -7.8908      1.00000
      3      -5.9241      1.00000
      4      -3.1226      1.00000
      5       0.1508      1.00000
      6       3.8593     -0.00000
      7       5.6147     -0.00000
      8       6.4152     -0.00000
      9       6.9418     -0.00000
     10       8.0058     -0.00000
     11       8.3983      0.00000
     12       8.5529      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2368      1.00000
      2      -7.8908      1.00000
      3      -5.9241      1.00000
      4      -3.1226      1.00000
      5       0.1508      1.00000
      6       3.8593     -0.00000
      7       5.6147     -0.00000
      8       6.4152     -0.00000
      9       6.9418     -0.00000
     10       8.0058     -0.00000
     11       8.3983      0.00000
     12       8.5529      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2368      1.00000
      2      -7.8908      1.00000
      3      -5.9241      1.00000
      4      -3.1226      1.00000
      5       0.1508      1.00000
      6       3.8593     -0.00000
      7       5.6147     -0.00000
      8       6.4152     -0.00000
      9       6.9418     -0.00000
     10       8.0058     -0.00000
     11       8.3983      0.00000
     12       8.5529      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2368      1.00000
      2      -7.8908      1.00000
      3      -5.9241      1.00000
      4      -3.1226      1.00000
      5       0.1508      1.00000
      6       3.8593     -0.00000
      7       5.6147     -0.00000
      8       6.4152     -0.00000
      9       6.9418     -0.00000
     10       8.0058     -0.00000
     11       8.3983      0.00000
     12       8.5529      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2368      1.00000
      2      -7.8908      1.00000
      3      -5.9241      1.00000
      4      -3.1226      1.00000
      5       0.1508      1.00000
      6       3.8593     -0.00000
      7       5.6147     -0.00000
      8       6.4152     -0.00000
      9       6.9418     -0.00000
     10       8.0058     -0.00000
     11       8.3983      0.00000
     12       8.5529      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4278      1.00000
      2      -6.0749      1.00000
      3      -4.1032      1.00000
      4      -1.3260      1.00000
      5       1.3666      1.00000
      6       2.1573      1.00008
      7       3.1408     -0.01167
      8       4.8912     -0.00000
      9       5.6146     -0.00000
     10       7.0881     -0.00000
     11       7.4605     -0.00000
     12       8.0165     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4278      1.00000
      2      -6.0749      1.00000
      3      -4.1032      1.00000
      4      -1.3260      1.00000
      5       1.3666      1.00000
      6       2.1573      1.00008
      7       3.1408     -0.01167
      8       4.8912     -0.00000
      9       5.6146     -0.00000
     10       7.0881     -0.00000
     11       7.4605     -0.00000
     12       8.0165     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4278      1.00000
      2      -6.0749      1.00000
      3      -4.1032      1.00000
      4      -1.3260      1.00000
      5       1.3666      1.00000
      6       2.1573      1.00008
      7       3.1408     -0.01167
      8       4.8912     -0.00000
      9       5.6146     -0.00000
     10       7.0881     -0.00000
     11       7.4605     -0.00000
     12       8.0165     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4278      1.00000
      2      -6.0749      1.00000
      3      -4.1032      1.00000
      4      -1.3260      1.00000
      5       1.3666      1.00000
      6       2.1573      1.00008
      7       3.1408     -0.01167
      8       4.8912     -0.00000
      9       5.6146     -0.00000
     10       7.0881     -0.00000
     11       7.4605     -0.00000
     12       8.0165     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4278      1.00000
      2      -6.0749      1.00000
      3      -4.1032      1.00000
      4      -1.3260      1.00000
      5       1.3666      1.00000
      6       2.1573      1.00008
      7       3.1408     -0.01167
      8       4.8912     -0.00000
      9       5.6146     -0.00000
     10       7.0881     -0.00000
     11       7.4605     -0.00000
     12       8.0165     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4278      1.00000
      2      -6.0749      1.00000
      3      -4.1032      1.00000
      4      -1.3260      1.00000
      5       1.3666      1.00000
      6       2.1573      1.00008
      7       3.1408     -0.01167
      8       4.8912     -0.00000
      9       5.6146     -0.00000
     10       7.0881     -0.00000
     11       7.4605     -0.00000
     12       8.0165     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0065      1.00000
      2      -3.6532      1.00000
      3      -1.9982      1.00000
      4      -1.7602      1.00000
      5      -0.6168      1.00000
      6       1.0851      1.00000
      7       1.7268      1.00000
      8       4.1114     -0.00000
      9       4.3499     -0.00000
     10       6.5826     -0.00000
     11       7.0465     -0.00000
     12       7.8159     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0065      1.00000
      2      -3.6532      1.00000
      3      -1.9982      1.00000
      4      -1.7602      1.00000
      5      -0.6168      1.00000
      6       1.0851      1.00000
      7       1.7268      1.00000
      8       4.1114     -0.00000
      9       4.3499     -0.00000
     10       6.5826     -0.00000
     11       7.0465     -0.00000
     12       7.8159     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0065      1.00000
      2      -3.6532      1.00000
      3      -1.9982      1.00000
      4      -1.7602      1.00000
      5      -0.6168      1.00000
      6       1.0851      1.00000
      7       1.7268      1.00000
      8       4.1114     -0.00000
      9       4.3499     -0.00000
     10       6.5826     -0.00000
     11       7.0465     -0.00000
     12       7.8159     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0065      1.00000
      2      -3.6532      1.00000
      3      -1.9982      1.00000
      4      -1.7602      1.00000
      5      -0.6168      1.00000
      6       1.0851      1.00000
      7       1.7268      1.00000
      8       4.1114     -0.00000
      9       4.3499     -0.00000
     10       6.5826     -0.00000
     11       7.0465     -0.00000
     12       7.8159     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0065      1.00000
      2      -3.6532      1.00000
      3      -1.9982      1.00000
      4      -1.7602      1.00000
      5      -0.6168      1.00000
      6       1.0851      1.00000
      7       1.7268      1.00000
      8       4.1114     -0.00000
      9       4.3499     -0.00000
     10       6.5826     -0.00000
     11       7.0465     -0.00000
     12       7.8159     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0065      1.00000
      2      -3.6532      1.00000
      3      -1.9982      1.00000
      4      -1.7602      1.00000
      5      -0.6168      1.00000
      6       1.0851      1.00000
      7       1.7268      1.00000
      8       4.1114     -0.00000
      9       4.3499     -0.00000
     10       6.5826     -0.00000
     11       7.0465     -0.00000
     12       7.8159     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7296      1.00000
      2      -6.3783      1.00000
      3      -4.4058      1.00000
      4      -1.6094      1.00000
      5       1.5671      1.00000
      6       4.0048     -0.00000
      7       4.2605     -0.00000
      8       5.2923     -0.00000
      9       5.5139     -0.00000
     10       5.9944     -0.00000
     11       7.0948     -0.00000
     12       7.3944     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7296      1.00000
      2      -6.3783      1.00000
      3      -4.4058      1.00000
      4      -1.6094      1.00000
      5       1.5671      1.00000
      6       4.0048     -0.00000
      7       4.2605     -0.00000
      8       5.2923     -0.00000
      9       5.5139     -0.00000
     10       5.9944     -0.00000
     11       7.0948     -0.00000
     12       7.3944     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7296      1.00000
      2      -6.3783      1.00000
      3      -4.4058      1.00000
      4      -1.6094      1.00000
      5       1.5671      1.00000
      6       4.0048     -0.00000
      7       4.2605     -0.00000
      8       5.2923     -0.00000
      9       5.5139     -0.00000
     10       5.9944     -0.00000
     11       7.0948     -0.00000
     12       7.3944     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6118      1.00000
      2      -4.2576      1.00000
      3      -2.3004      1.00000
      4       0.1088      1.00000
      5       0.6603      1.00000
      6       1.9047      1.00000
      7       3.1649     -0.00791
      8       3.6668     -0.00000
      9       4.0111     -0.00000
     10       4.8334     -0.00000
     11       6.3519     -0.00000
     12       6.8992     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6118      1.00000
      2      -4.2576      1.00000
      3      -2.3004      1.00000
      4       0.1088      1.00000
      5       0.6603      1.00000
      6       1.9047      1.00000
      7       3.1649     -0.00791
      8       3.6668     -0.00000
      9       4.0111     -0.00000
     10       4.8334     -0.00000
     11       6.3519     -0.00000
     12       6.8992     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6118      1.00000
      2      -4.2576      1.00000
      3      -2.3004      1.00000
      4       0.1088      1.00000
      5       0.6603      1.00000
      6       1.9047      1.00000
      7       3.1649     -0.00791
      8       3.6668     -0.00000
      9       4.0111     -0.00000
     10       4.8334     -0.00000
     11       6.3519     -0.00000
     12       6.8992     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6118      1.00000
      2      -4.2576      1.00000
      3      -2.3004      1.00000
      4       0.1088      1.00000
      5       0.6603      1.00000
      6       1.9047      1.00000
      7       3.1649     -0.00791
      8       3.6668     -0.00000
      9       4.0111     -0.00000
     10       4.8334     -0.00000
     11       6.3519     -0.00000
     12       6.8992     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6118      1.00000
      2      -4.2576      1.00000
      3      -2.3004      1.00000
      4       0.1088      1.00000
      5       0.6603      1.00000
      6       1.9047      1.00000
      7       3.1649     -0.00791
      8       3.6668     -0.00000
      9       4.0111     -0.00000
     10       4.8334     -0.00000
     11       6.3519     -0.00000
     12       6.8992     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6118      1.00000
      2      -4.2576      1.00000
      3      -2.3004      1.00000
      4       0.1088      1.00000
      5       0.6603      1.00000
      6       1.9047      1.00000
      7       3.1649     -0.00791
      8       3.6668     -0.00000
      9       4.0111     -0.00000
     10       4.8334     -0.00000
     11       6.3519     -0.00000
     12       6.8992     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9065      1.00000
      2      -2.8689      1.00000
      3      -1.5968      1.00000
      4      -1.5534      1.00000
      5       0.0493      1.00000
      6       0.9168      1.00000
      7       2.7025      0.74616
      8       2.9762     -0.02977
      9       3.8412     -0.00000
     10       4.7736     -0.00000
     11       6.1551     -0.00000
     12       6.4664     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9065      1.00000
      2      -2.8689      1.00000
      3      -1.5968      1.00000
      4      -1.5534      1.00000
      5       0.0493      1.00000
      6       0.9168      1.00000
      7       2.7025      0.74616
      8       2.9762     -0.02977
      9       3.8412     -0.00000
     10       4.7736     -0.00000
     11       6.1551     -0.00000
     12       6.4664     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9065      1.00000
      2      -2.8689      1.00000
      3      -1.5968      1.00000
      4      -1.5534      1.00000
      5       0.0493      1.00000
      6       0.9168      1.00000
      7       2.7025      0.74616
      8       2.9762     -0.02977
      9       3.8412     -0.00000
     10       4.7736     -0.00000
     11       6.1551     -0.00000
     12       6.4664     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1874      1.00000
      2      -1.8547      1.00000
      3      -0.2256      1.00000
      4      -0.1921      1.00000
      5      -0.0636      1.00000
      6       0.9816      1.00000
      7       1.2758      1.00000
      8       2.4492      1.02395
      9       3.6679     -0.00000
     10       3.8143     -0.00000
     11       5.9532     -0.00000
     12       6.1621     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1874      1.00000
      2      -1.8547      1.00000
      3      -0.2256      1.00000
      4      -0.1921      1.00000
      5      -0.0636      1.00000
      6       0.9816      1.00000
      7       1.2758      1.00000
      8       2.4492      1.02395
      9       3.6679     -0.00000
     10       3.8143     -0.00000
     11       5.9527     -0.00000
     12       6.1498     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1874      1.00000
      2      -1.8547      1.00000
      3      -0.2256      1.00000
      4      -0.1921      1.00000
      5      -0.0636      1.00000
      6       0.9816      1.00000
      7       1.2758      1.00000
      8       2.4492      1.02395
      9       3.6679     -0.00000
     10       3.8143     -0.00000
     11       5.9524     -0.00000
     12       6.1620     -0.00000
 Fermi energy:         2.7652473587

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3407      1.00000
      2     -10.0024      1.00000
      3      -8.0488      1.00000
      4      -5.2762      1.00000
      5      -1.9515      1.00000
      6       1.9616      1.00000
      7       4.4966     -0.00000
      8       6.5214     -0.00000
      9       6.6814     -0.00000
     10      10.8155      0.00000
     11      10.8534      0.00000
     12      15.5950      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0404      1.00000
      2      -9.7011      1.00000
      3      -7.7454      1.00000
      4      -4.9668      1.00000
      5      -1.6476      1.00000
      6       2.2631      1.00110
      7       4.7533     -0.00000
      8       6.7709     -0.00000
      9       6.9254     -0.00000
     10      10.9576      0.00000
     11      11.0685      0.00000
     12      11.9875      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0404      1.00000
      2      -9.7011      1.00000
      3      -7.7454      1.00000
      4      -4.9668      1.00000
      5      -1.6476      1.00000
      6       2.2631      1.00110
      7       4.7533     -0.00000
      8       6.7709     -0.00000
      9       6.9254     -0.00000
     10      10.9576      0.00000
     11      11.0685      0.00000
     12      11.9875      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0404      1.00000
      2      -9.7011      1.00000
      3      -7.7454      1.00000
      4      -4.9668      1.00000
      5      -1.6476      1.00000
      6       2.2631      1.00110
      7       4.7533     -0.00000
      8       6.7709     -0.00000
      9       6.9254     -0.00000
     10      10.9576      0.00000
     11      11.0685      0.00000
     12      11.9875      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1391      1.00000
      2      -8.7966      1.00000
      3      -6.8351      1.00000
      4      -4.0423      1.00000
      5      -0.7421      1.00000
      6       3.1145     -0.01658
      7       5.4889     -0.00000
      8       7.2244     -0.00000
      9       7.5761     -0.00000
     10       8.1010     -0.00000
     11       8.7796      0.00000
     12      10.4237      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1391      1.00000
      2      -8.7966      1.00000
      3      -6.8351      1.00000
      4      -4.0423      1.00000
      5      -0.7421      1.00000
      6       3.1145     -0.01658
      7       5.4889     -0.00000
      8       7.2244     -0.00000
      9       7.5761     -0.00000
     10       8.1010     -0.00000
     11       8.7796      0.00000
     12      10.4237      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1391      1.00000
      2      -8.7966      1.00000
      3      -6.8351      1.00000
      4      -4.0423      1.00000
      5      -0.7420      1.00000
      6       3.1145     -0.01658
      7       5.4889     -0.00000
      8       7.2244     -0.00000
      9       7.5761     -0.00000
     10       8.1010     -0.00000
     11       8.7796      0.00000
     12      10.4237      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6346      1.00000
      2      -7.2860      1.00000
      3      -5.3166      1.00000
      4      -2.5162      1.00000
      5       0.7180      1.00000
      6       3.2777     -0.00085
      7       4.5123     -0.00000
      8       5.0082     -0.00000
      9       6.4595     -0.00000
     10       6.9379     -0.00000
     11       8.7014      0.00000
     12       9.0521      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6346      1.00000
      2      -7.2860      1.00000
      3      -5.3166      1.00000
      4      -2.5162      1.00000
      5       0.7180      1.00000
      6       3.2777     -0.00085
      7       4.5123     -0.00000
      8       5.0082     -0.00000
      9       6.4595     -0.00000
     10       6.9380     -0.00000
     11       8.7013      0.00000
     12       9.0507      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6346      1.00000
      2      -7.2860      1.00000
      3      -5.3166      1.00000
      4      -2.5162      1.00000
      5       0.7180      1.00000
      6       3.2777     -0.00085
      7       4.5123     -0.00000
      8       5.0082     -0.00000
      9       6.4595     -0.00000
     10       6.9380     -0.00000
     11       8.7013      0.00000
     12       9.0369      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5210      1.00000
      2      -5.1649      1.00000
      3      -3.2010      1.00000
      4      -0.7596      1.00000
      5      -0.2217      1.00000
      6       1.0713      1.00000
      7       2.8586      0.14895
      8       3.0714     -0.02627
      9       5.5269     -0.00000
     10       6.4953     -0.00000
     11       8.2700      0.00000
     12       8.6810      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5210      1.00000
      2      -5.1649      1.00000
      3      -3.2010      1.00000
      4      -0.7596      1.00000
      5      -0.2217      1.00000
      6       1.0713      1.00000
      7       2.8586      0.14896
      8       3.0714     -0.02627
      9       5.5269     -0.00000
     10       6.4953     -0.00000
     11       8.2700      0.00000
     12       8.6810      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5210      1.00000
      2      -5.1649      1.00000
      3      -3.2010      1.00000
      4      -0.7596      1.00000
      5      -0.2217      1.00000
      6       1.0713      1.00000
      7       2.8586      0.14895
      8       3.0714     -0.02627
      9       5.5269     -0.00000
     10       6.4953     -0.00000
     11       8.2700      0.00000
     12       8.6810      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8113      1.00000
      2      -3.7822      1.00000
      3      -2.4942      1.00000
      4      -2.4414      1.00000
      5      -0.8102      1.00000
      6       0.0380      1.00000
      7       2.3595      1.00731
      8       2.6189      0.96994
      9       5.2597     -0.00000
     10       5.6532     -0.00000
     11       8.4198      0.00000
     12       8.9933      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8113      1.00000
      2      -3.7822      1.00000
      3      -2.4942      1.00000
      4      -2.4414      1.00000
      5      -0.8102      1.00000
      6       0.0380      1.00000
      7       2.3595      1.00731
      8       2.6189      0.96994
      9       5.2597     -0.00000
     10       5.6532     -0.00000
     11       8.4198      0.00000
     12       8.9937      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8113      1.00000
      2      -3.7822      1.00000
      3      -2.4942      1.00000
      4      -2.4414      1.00000
      5      -0.8102      1.00000
      6       0.0380      1.00000
      7       2.3595      1.00731
      8       2.6189      0.96994
      9       5.2597     -0.00000
     10       5.6532     -0.00000
     11       8.4198      0.00000
     12       8.9934      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4396      1.00000
      2      -9.0982      1.00000
      3      -7.1386      1.00000
      4      -4.3498      1.00000
      5      -1.0427      1.00000
      6       2.8410      0.20368
      7       5.2556     -0.00000
      8       7.2499     -0.00000
      9       7.3842     -0.00000
     10       9.9309      0.00000
     11       9.9674      0.00000
     12      10.8645      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4396      1.00000
      2      -9.0982      1.00000
      3      -7.1386      1.00000
      4      -4.3498      1.00000
      5      -1.0427      1.00000
      6       2.8410      0.20368
      7       5.2556     -0.00000
      8       7.2499     -0.00000
      9       7.3842     -0.00000
     10       9.9309      0.00000
     11       9.9675      0.00000
     12      10.8479      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4396      1.00000
      2      -9.0982      1.00000
      3      -7.1386      1.00000
      4      -4.3498      1.00000
      5      -1.0427      1.00000
      6       2.8410      0.20368
      7       5.2556     -0.00000
      8       7.2499     -0.00000
      9       7.3842     -0.00000
     10       9.9309      0.00000
     11       9.9674      0.00000
     12      10.8593      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2368      1.00000
      2      -7.8908      1.00000
      3      -5.9241      1.00000
      4      -3.1226      1.00000
      5       0.1508      1.00000
      6       3.8593     -0.00000
      7       5.6147     -0.00000
      8       6.4152     -0.00000
      9       6.9418     -0.00000
     10       8.0058     -0.00000
     11       8.3983      0.00000
     12       8.5529      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2368      1.00000
      2      -7.8908      1.00000
      3      -5.9241      1.00000
      4      -3.1226      1.00000
      5       0.1508      1.00000
      6       3.8593     -0.00000
      7       5.6147     -0.00000
      8       6.4152     -0.00000
      9       6.9418     -0.00000
     10       8.0058     -0.00000
     11       8.3983      0.00000
     12       8.5529      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2368      1.00000
      2      -7.8908      1.00000
      3      -5.9241      1.00000
      4      -3.1226      1.00000
      5       0.1508      1.00000
      6       3.8593     -0.00000
      7       5.6147     -0.00000
      8       6.4152     -0.00000
      9       6.9418     -0.00000
     10       8.0058     -0.00000
     11       8.3983      0.00000
     12       8.5529      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2368      1.00000
      2      -7.8908      1.00000
      3      -5.9241      1.00000
      4      -3.1226      1.00000
      5       0.1508      1.00000
      6       3.8593     -0.00000
      7       5.6147     -0.00000
      8       6.4152     -0.00000
      9       6.9418     -0.00000
     10       8.0058     -0.00000
     11       8.3983      0.00000
     12       8.5529      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2368      1.00000
      2      -7.8908      1.00000
      3      -5.9241      1.00000
      4      -3.1226      1.00000
      5       0.1508      1.00000
      6       3.8593     -0.00000
      7       5.6147     -0.00000
      8       6.4152     -0.00000
      9       6.9418     -0.00000
     10       8.0058     -0.00000
     11       8.3983      0.00000
     12       8.5529      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2368      1.00000
      2      -7.8908      1.00000
      3      -5.9241      1.00000
      4      -3.1226      1.00000
      5       0.1508      1.00000
      6       3.8593     -0.00000
      7       5.6147     -0.00000
      8       6.4152     -0.00000
      9       6.9418     -0.00000
     10       8.0058     -0.00000
     11       8.3983      0.00000
     12       8.5529      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4278      1.00000
      2      -6.0749      1.00000
      3      -4.1032      1.00000
      4      -1.3260      1.00000
      5       1.3666      1.00000
      6       2.1573      1.00008
      7       3.1408     -0.01167
      8       4.8912     -0.00000
      9       5.6146     -0.00000
     10       7.0881     -0.00000
     11       7.4605     -0.00000
     12       8.0165     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4278      1.00000
      2      -6.0749      1.00000
      3      -4.1032      1.00000
      4      -1.3260      1.00000
      5       1.3666      1.00000
      6       2.1573      1.00008
      7       3.1408     -0.01167
      8       4.8912     -0.00000
      9       5.6146     -0.00000
     10       7.0881     -0.00000
     11       7.4605     -0.00000
     12       8.0165     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4278      1.00000
      2      -6.0749      1.00000
      3      -4.1032      1.00000
      4      -1.3260      1.00000
      5       1.3666      1.00000
      6       2.1573      1.00008
      7       3.1408     -0.01167
      8       4.8912     -0.00000
      9       5.6146     -0.00000
     10       7.0881     -0.00000
     11       7.4605     -0.00000
     12       8.0165     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4278      1.00000
      2      -6.0749      1.00000
      3      -4.1032      1.00000
      4      -1.3260      1.00000
      5       1.3666      1.00000
      6       2.1573      1.00008
      7       3.1408     -0.01167
      8       4.8912     -0.00000
      9       5.6146     -0.00000
     10       7.0881     -0.00000
     11       7.4605     -0.00000
     12       8.0165     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4278      1.00000
      2      -6.0749      1.00000
      3      -4.1032      1.00000
      4      -1.3260      1.00000
      5       1.3666      1.00000
      6       2.1573      1.00008
      7       3.1408     -0.01167
      8       4.8912     -0.00000
      9       5.6146     -0.00000
     10       7.0881     -0.00000
     11       7.4605     -0.00000
     12       8.0165     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4278      1.00000
      2      -6.0749      1.00000
      3      -4.1032      1.00000
      4      -1.3260      1.00000
      5       1.3666      1.00000
      6       2.1573      1.00008
      7       3.1408     -0.01167
      8       4.8912     -0.00000
      9       5.6146     -0.00000
     10       7.0881     -0.00000
     11       7.4605     -0.00000
     12       8.0165     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0065      1.00000
      2      -3.6532      1.00000
      3      -1.9982      1.00000
      4      -1.7602      1.00000
      5      -0.6168      1.00000
      6       1.0851      1.00000
      7       1.7268      1.00000
      8       4.1114     -0.00000
      9       4.3499     -0.00000
     10       6.5826     -0.00000
     11       7.0465     -0.00000
     12       7.8159     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0065      1.00000
      2      -3.6532      1.00000
      3      -1.9982      1.00000
      4      -1.7602      1.00000
      5      -0.6168      1.00000
      6       1.0851      1.00000
      7       1.7268      1.00000
      8       4.1114     -0.00000
      9       4.3499     -0.00000
     10       6.5826     -0.00000
     11       7.0465     -0.00000
     12       7.8159     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0065      1.00000
      2      -3.6532      1.00000
      3      -1.9982      1.00000
      4      -1.7602      1.00000
      5      -0.6168      1.00000
      6       1.0851      1.00000
      7       1.7268      1.00000
      8       4.1114     -0.00000
      9       4.3499     -0.00000
     10       6.5826     -0.00000
     11       7.0465     -0.00000
     12       7.8159     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0065      1.00000
      2      -3.6532      1.00000
      3      -1.9982      1.00000
      4      -1.7602      1.00000
      5      -0.6168      1.00000
      6       1.0851      1.00000
      7       1.7268      1.00000
      8       4.1114     -0.00000
      9       4.3499     -0.00000
     10       6.5826     -0.00000
     11       7.0465     -0.00000
     12       7.8159     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0065      1.00000
      2      -3.6532      1.00000
      3      -1.9982      1.00000
      4      -1.7602      1.00000
      5      -0.6168      1.00000
      6       1.0851      1.00000
      7       1.7268      1.00000
      8       4.1114     -0.00000
      9       4.3499     -0.00000
     10       6.5826     -0.00000
     11       7.0465     -0.00000
     12       7.8159     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0065      1.00000
      2      -3.6532      1.00000
      3      -1.9982      1.00000
      4      -1.7602      1.00000
      5      -0.6168      1.00000
      6       1.0851      1.00000
      7       1.7268      1.00000
      8       4.1114     -0.00000
      9       4.3499     -0.00000
     10       6.5826     -0.00000
     11       7.0465     -0.00000
     12       7.8159     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7296      1.00000
      2      -6.3783      1.00000
      3      -4.4058      1.00000
      4      -1.6094      1.00000
      5       1.5671      1.00000
      6       4.0048     -0.00000
      7       4.2605     -0.00000
      8       5.2923     -0.00000
      9       5.5139     -0.00000
     10       5.9944     -0.00000
     11       7.0948     -0.00000
     12       7.3944     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7296      1.00000
      2      -6.3783      1.00000
      3      -4.4058      1.00000
      4      -1.6094      1.00000
      5       1.5671      1.00000
      6       4.0048     -0.00000
      7       4.2605     -0.00000
      8       5.2923     -0.00000
      9       5.5139     -0.00000
     10       5.9944     -0.00000
     11       7.0948     -0.00000
     12       7.3944     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7296      1.00000
      2      -6.3783      1.00000
      3      -4.4058      1.00000
      4      -1.6094      1.00000
      5       1.5671      1.00000
      6       4.0048     -0.00000
      7       4.2605     -0.00000
      8       5.2923     -0.00000
      9       5.5139     -0.00000
     10       5.9944     -0.00000
     11       7.0948     -0.00000
     12       7.3944     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6118      1.00000
      2      -4.2576      1.00000
      3      -2.3004      1.00000
      4       0.1088      1.00000
      5       0.6603      1.00000
      6       1.9047      1.00000
      7       3.1649     -0.00791
      8       3.6668     -0.00000
      9       4.0111     -0.00000
     10       4.8334     -0.00000
     11       6.3519     -0.00000
     12       6.8992     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6118      1.00000
      2      -4.2576      1.00000
      3      -2.3004      1.00000
      4       0.1088      1.00000
      5       0.6603      1.00000
      6       1.9047      1.00000
      7       3.1649     -0.00791
      8       3.6668     -0.00000
      9       4.0111     -0.00000
     10       4.8334     -0.00000
     11       6.3519     -0.00000
     12       6.8992     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6118      1.00000
      2      -4.2576      1.00000
      3      -2.3004      1.00000
      4       0.1088      1.00000
      5       0.6603      1.00000
      6       1.9047      1.00000
      7       3.1649     -0.00791
      8       3.6668     -0.00000
      9       4.0111     -0.00000
     10       4.8334     -0.00000
     11       6.3519     -0.00000
     12       6.8992     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6118      1.00000
      2      -4.2576      1.00000
      3      -2.3004      1.00000
      4       0.1088      1.00000
      5       0.6603      1.00000
      6       1.9047      1.00000
      7       3.1649     -0.00791
      8       3.6668     -0.00000
      9       4.0111     -0.00000
     10       4.8334     -0.00000
     11       6.3519     -0.00000
     12       6.8992     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6118      1.00000
      2      -4.2576      1.00000
      3      -2.3004      1.00000
      4       0.1088      1.00000
      5       0.6603      1.00000
      6       1.9047      1.00000
      7       3.1649     -0.00791
      8       3.6668     -0.00000
      9       4.0111     -0.00000
     10       4.8334     -0.00000
     11       6.3519     -0.00000
     12       6.8992     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6118      1.00000
      2      -4.2576      1.00000
      3      -2.3004      1.00000
      4       0.1088      1.00000
      5       0.6603      1.00000
      6       1.9047      1.00000
      7       3.1649     -0.00791
      8       3.6668     -0.00000
      9       4.0111     -0.00000
     10       4.8334     -0.00000
     11       6.3519     -0.00000
     12       6.8992     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9065      1.00000
      2      -2.8689      1.00000
      3      -1.5968      1.00000
      4      -1.5534      1.00000
      5       0.0493      1.00000
      6       0.9168      1.00000
      7       2.7025      0.74616
      8       2.9762     -0.02977
      9       3.8412     -0.00000
     10       4.7736     -0.00000
     11       6.1551     -0.00000
     12       6.4664     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9065      1.00000
      2      -2.8689      1.00000
      3      -1.5968      1.00000
      4      -1.5534      1.00000
      5       0.0493      1.00000
      6       0.9168      1.00000
      7       2.7025      0.74616
      8       2.9762     -0.02977
      9       3.8412     -0.00000
     10       4.7736     -0.00000
     11       6.1551     -0.00000
     12       6.4664     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9065      1.00000
      2      -2.8689      1.00000
      3      -1.5968      1.00000
      4      -1.5534      1.00000
      5       0.0493      1.00000
      6       0.9168      1.00000
      7       2.7025      0.74616
      8       2.9762     -0.02977
      9       3.8412     -0.00000
     10       4.7736     -0.00000
     11       6.1551     -0.00000
     12       6.4664     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1874      1.00000
      2      -1.8547      1.00000
      3      -0.2256      1.00000
      4      -0.1921      1.00000
      5      -0.0636      1.00000
      6       0.9816      1.00000
      7       1.2758      1.00000
      8       2.4492      1.02395
      9       3.6679     -0.00000
     10       3.8143     -0.00000
     11       5.9529     -0.00000
     12       6.1639     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1874      1.00000
      2      -1.8547      1.00000
      3      -0.2256      1.00000
      4      -0.1921      1.00000
      5      -0.0636      1.00000
      6       0.9816      1.00000
      7       1.2758      1.00000
      8       2.4492      1.02395
      9       3.6679     -0.00000
     10       3.8143     -0.00000
     11       5.9529     -0.00000
     12       6.1648     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1874      1.00000
      2      -1.8547      1.00000
      3      -0.2256      1.00000
      4      -0.1921      1.00000
      5      -0.0636      1.00000
      6       0.9816      1.00000
      7       1.2758      1.00000
      8       2.4492      1.02395
      9       3.6679     -0.00000
     10       3.8143     -0.00000
     11       5.9528     -0.00000
     12       6.1653     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005  -0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.396 -62.166  -0.000  -0.130  -0.000   0.000  -0.014   0.000
-62.166  33.203   0.000   0.060   0.000  -0.000   0.009  -0.000
 -0.000   0.000   2.099  -0.000  -0.000  -0.326   0.000   0.000
 -0.130   0.060  -0.000   1.661   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.5504: real time    114.4430
    FORNL :  cpu time      0.3436: real time      0.3485
    FORCOR:  cpu time      1.8800: real time      1.8908
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.561E-06 -.157E-05 0.155E+03   0.410E-13 0.246E-13 -.154E+03   -.348E-06 0.193E-05 -.112E+01
   -.214E-06 -.191E-05 0.510E+02   -.129E-12 -.761E-13 -.513E+02   -.884E-06 0.143E-05 0.508E+00
   0.191E-06 -.148E-05 -.527E+02   0.127E-12 0.816E-13 0.529E+02   0.118E-06 0.181E-05 -.222E+00
   -.168E-05 -.465E-06 -.153E+03   -.376E-13 -.253E-13 0.153E+03   0.114E-05 0.575E-06 0.821E+00
 -----------------------------------------------------------------------------------------------
   0.224E-05 -.371E-05 0.319E-01   0.721E-15 0.484E-14 0.000E+00   0.207E-07 0.574E-05 -.135E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000     -0.164266
      1.42873      0.82488      2.33311        -0.000001     -0.000001      0.148102
      2.85746      1.64976      4.65532         0.000001      0.000001      0.012049
      0.00000      0.00000      7.05251        -0.000001     -0.000000      0.004114
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.018592


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97645917 eV

  energy  without entropy=      -10.97728615  energy(sigma->0) =      -10.97673483
 
 d Force = 0.4685544E-05[ 0.445E-05, 0.492E-05]  d Energy = 0.4479152E-05 0.206E-06
 d Force = 0.6083140E-01[ 0.608E-01, 0.608E-01]  d Ewald  = 0.6083140E-01-0.136E-10


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


    POTLOK:  cpu time      1.8764: real time      1.8876


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.782E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0811
 eigenvalue spectrum of G is  0.0811


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


    WAVPRE:  cpu time      0.0054: real time      0.0641
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0341
    POTLOK:  cpu time      1.8772: real time      1.8887
    EDDIAG:  cpu time    154.1267: real time    155.5286
    CHARGE:  cpu time      0.1539: real time      0.1559
 writing wavefunctions
     LOOP+:  cpu time   1677.0368: real time   1692.3663


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


    POTLOK:  cpu time      0.6448: real time      0.6507
    SETDIJ:  cpu time      1.2361: real time      1.2415
    TRIAL :  cpu time    154.0799: real time    155.4686
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1551: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.1228: real time    157.5249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4746697E-03  (-0.1488710E-02)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020474 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.93931092
  -Hartree energ DENC   =      -501.32670618
  -exchange      EXHF   =        26.42649302
  -V(xc)+E(xc)   XCENC  =       -66.91271771
  PAW double counting   =     81888.77864522   -81808.01133291
  entropy T*S    EENTRO =         0.00079491
  eigenvalues    EBANDS =       -34.77996374
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97598175 eV

  energy without entropy =      -10.97677666  energy(sigma->0) =      -10.97624672
  exchange ACFDT corr.  =        -0.00149736  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6486
    SETDIJ:  cpu time      1.2362: real time      1.2416
    TRIAL :  cpu time    154.2219: real time    155.6041
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1540: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    156.2577: real time    157.6530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3306613E-03  (-0.3869256E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020478 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.93931092
  -Hartree energ DENC   =      -501.28521012
  -exchange      EXHF   =        26.42601555
  -V(xc)+E(xc)   XCENC  =       -66.91285449
  PAW double counting   =     81890.83476661   -81810.06745346
  entropy T*S    EENTRO =         0.00079089
  eigenvalues    EBANDS =       -34.82111549
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97631241 eV

  energy without entropy =      -10.97710330  energy(sigma->0) =      -10.97657604
  exchange ACFDT corr.  =        -0.00152996  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2344: real time      1.2401
    TRIAL :  cpu time    154.1255: real time    155.5104
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1543: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    156.1604: real time    157.5581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3507863E-04  (-0.3829545E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020478 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.93931092
  -Hartree energ DENC   =      -501.27199766
  -exchange      EXHF   =        26.42593659
  -V(xc)+E(xc)   XCENC  =       -66.91288041
  PAW double counting   =     81890.86490278   -81810.09759308
  entropy T*S    EENTRO =         0.00081877
  eigenvalues    EBANDS =       -34.83425066
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97634749 eV

  energy without entropy =      -10.97716625  energy(sigma->0) =      -10.97662041
  exchange ACFDT corr.  =        -0.00153219  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6486
    SETDIJ:  cpu time      1.2375: real time      1.2431
    TRIAL :  cpu time    154.1087: real time    155.4928
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.1468: real time    157.5438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7300473E-04  (-0.1916946E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020480 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.93931092
  -Hartree energ DENC   =      -501.28491314
  -exchange      EXHF   =        26.42610968
  -V(xc)+E(xc)   XCENC  =       -66.91283283
  PAW double counting   =     81889.82514087   -81809.05781410
  entropy T*S    EENTRO =         0.00082077
  eigenvalues    EBANDS =       -34.82167381
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642049 eV

  energy without entropy =      -10.97724126  energy(sigma->0) =      -10.97669408
  exchange ACFDT corr.  =        -0.00151754  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6480
    SETDIJ:  cpu time      1.2369: real time      1.2427
    TRIAL :  cpu time    154.0722: real time    155.4603
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.1092: real time    157.5102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1698305E-04  (-0.9823996E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020481 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.93931092
  -Hartree energ DENC   =      -501.29363898
  -exchange      EXHF   =        26.42613511
  -V(xc)+E(xc)   XCENC  =       -66.91282299
  PAW double counting   =     81889.94304814   -81809.17572510
  entropy T*S    EENTRO =         0.00080849
  eigenvalues    EBANDS =       -34.81299850
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97643748 eV

  energy without entropy =      -10.97724597  energy(sigma->0) =      -10.97670697
  exchange ACFDT corr.  =        -0.00151654  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6482
    SETDIJ:  cpu time      1.2366: real time      1.2422
    TRIAL :  cpu time    154.1362: real time    155.5293
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.1729: real time    157.5787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1539350E-04  (-0.8358161E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020479 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.93931092
  -Hartree energ DENC   =      -501.29255123
  -exchange      EXHF   =        26.42605966
  -V(xc)+E(xc)   XCENC  =       -66.91284283
  PAW double counting   =     81890.79948662   -81810.03217522
  entropy T*S    EENTRO =         0.00080842
  eigenvalues    EBANDS =       -34.81398243
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97645287 eV

  energy without entropy =      -10.97726129  energy(sigma->0) =      -10.97672234
  exchange ACFDT corr.  =        -0.00152307  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2364: real time      1.2419
    TRIAL :  cpu time    154.0220: real time    155.4091
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.0587: real time    157.4587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7098686E-05  (-0.2495242E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020477 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.93931092
  -Hartree energ DENC   =      -501.29037380
  -exchange      EXHF   =        26.42605337
  -V(xc)+E(xc)   XCENC  =       -66.91284530
  PAW double counting   =     81891.37406747   -81810.60675435
  entropy T*S    EENTRO =         0.00081339
  eigenvalues    EBANDS =       -34.81615985
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97645997 eV

  energy without entropy =      -10.97727336  energy(sigma->0) =      -10.97673110
  exchange ACFDT corr.  =        -0.00152316  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6481
    SETDIJ:  cpu time      1.2351: real time      1.2407
    TRIAL :  cpu time    154.2243: real time    155.6036
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    153.8585: real time    155.2426
    CHARGE:  cpu time      0.1542: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    310.1172: real time    312.8936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2981877E-05  (-0.3075749E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020476 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.93931092
  -Hartree energ DENC   =      -501.28921879
  -exchange      EXHF   =        26.42606728
  -V(xc)+E(xc)   XCENC  =       -66.91283935
  PAW double counting   =     81891.73417958   -81810.96686845
  entropy T*S    EENTRO =         0.00081165
  eigenvalues    EBANDS =       -34.81735210
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646295 eV

  energy without entropy =      -10.97727460  energy(sigma->0) =      -10.97673350
  exchange ACFDT corr.  =        -0.00152059  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1063


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4543       2 -70.3811       3 -70.4084       4 -70.5121
 
 
 
 E-fermi :   2.7651     XC(G=0):  -4.7904     alpha+bet : -8.1680

 Fermi energy:         2.7650886561

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3387      1.00000
      2     -10.0036      1.00000
      3      -8.0495      1.00000
      4      -5.2761      1.00000
      5      -1.9515      1.00000
      6       1.9605      1.00000
      7       4.4967     -0.00000
      8       6.5213     -0.00000
      9       6.6814     -0.00000
     10      10.8156      0.00000
     11      10.8532      0.00000
     12      15.5672      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0385      1.00000
      2      -9.7023      1.00000
      3      -7.7461      1.00000
      4      -4.9667      1.00000
      5      -1.6475      1.00000
      6       2.2620      1.00109
      7       4.7534     -0.00000
      8       6.7708     -0.00000
      9       6.9255     -0.00000
     10      10.9578      0.00000
     11      11.0685      0.00000
     12      11.9893      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0385      1.00000
      2      -9.7023      1.00000
      3      -7.7461      1.00000
      4      -4.9667      1.00000
      5      -1.6475      1.00000
      6       2.2620      1.00109
      7       4.7534     -0.00000
      8       6.7708     -0.00000
      9       6.9255     -0.00000
     10      10.9578      0.00000
     11      11.0685      0.00000
     12      11.9893      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0385      1.00000
      2      -9.7023      1.00000
      3      -7.7461      1.00000
      4      -4.9667      1.00000
      5      -1.6475      1.00000
      6       2.2620      1.00109
      7       4.7534     -0.00000
      8       6.7708     -0.00000
      9       6.9255     -0.00000
     10      10.9578      0.00000
     11      11.0685      0.00000
     12      11.9893      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1371      1.00000
      2      -8.7977      1.00000
      3      -6.8358      1.00000
      4      -4.0422      1.00000
      5      -0.7420      1.00000
      6       3.1136     -0.01666
      7       5.4891     -0.00000
      8       7.2254     -0.00000
      9       7.5762     -0.00000
     10       8.1022     -0.00000
     11       8.7783      0.00000
     12      10.4230      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1371      1.00000
      2      -8.7977      1.00000
      3      -6.8358      1.00000
      4      -4.0422      1.00000
      5      -0.7420      1.00000
      6       3.1136     -0.01666
      7       5.4891     -0.00000
      8       7.2254     -0.00000
      9       7.5762     -0.00000
     10       8.1022     -0.00000
     11       8.7783      0.00000
     12      10.4230      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1371      1.00000
      2      -8.7977      1.00000
      3      -6.8358      1.00000
      4      -4.0422      1.00000
      5      -0.7420      1.00000
      6       3.1136     -0.01666
      7       5.4891     -0.00000
      8       7.2254     -0.00000
      9       7.5762     -0.00000
     10       8.1022     -0.00000
     11       8.7783      0.00000
     12      10.4230      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6326      1.00000
      2      -7.2872      1.00000
      3      -5.3173      1.00000
      4      -2.5161      1.00000
      5       0.7181      1.00000
      6       3.2795     -0.00085
      7       4.5120     -0.00000
      8       5.0067     -0.00000
      9       6.4589     -0.00000
     10       6.9380     -0.00000
     11       8.7013      0.00000
     12       8.9619      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6326      1.00000
      2      -7.2872      1.00000
      3      -5.3173      1.00000
      4      -2.5161      1.00000
      5       0.7181      1.00000
      6       3.2795     -0.00085
      7       4.5120     -0.00000
      8       5.0067     -0.00000
      9       6.4589     -0.00000
     10       6.9380     -0.00000
     11       8.7013      0.00000
     12       8.9840      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6326      1.00000
      2      -7.2872      1.00000
      3      -5.3173      1.00000
      4      -2.5161      1.00000
      5       0.7181      1.00000
      6       3.2795     -0.00085
      7       4.5120     -0.00000
      8       5.0067     -0.00000
      9       6.4589     -0.00000
     10       6.9380     -0.00000
     11       8.7013      0.00000
     12       8.9789      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5189      1.00000
      2      -5.1660      1.00000
      3      -3.2017      1.00000
      4      -0.7581      1.00000
      5      -0.2213      1.00000
      6       1.0706      1.00000
      7       2.8583      0.14851
      8       3.0710     -0.02622
      9       5.5269     -0.00000
     10       6.4945     -0.00000
     11       8.2701      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5189      1.00000
      2      -5.1660      1.00000
      3      -3.2017      1.00000
      4      -0.7581      1.00000
      5      -0.2213      1.00000
      6       1.0706      1.00000
      7       2.8583      0.14851
      8       3.0710     -0.02622
      9       5.5269     -0.00000
     10       6.4945     -0.00000
     11       8.2701      0.00000
     12       8.6822      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5189      1.00000
      2      -5.1660      1.00000
      3      -3.2017      1.00000
      4      -0.7581      1.00000
      5      -0.2213      1.00000
      6       1.0706      1.00000
      7       2.8583      0.14851
      8       3.0710     -0.02622
      9       5.5269     -0.00000
     10       6.4945     -0.00000
     11       8.2701      0.00000
     12       8.6812      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8091      1.00000
      2      -3.7801      1.00000
      3      -2.4927      1.00000
      4      -2.4453      1.00000
      5      -0.8111      1.00000
      6       0.0375      1.00000
      7       2.3596      1.00729
      8       2.6189      0.97025
      9       5.2596     -0.00000
     10       5.6535     -0.00000
     11       8.4190      0.00000
     12       9.0032      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8091      1.00000
      2      -3.7801      1.00000
      3      -2.4927      1.00000
      4      -2.4453      1.00000
      5      -0.8111      1.00000
      6       0.0375      1.00000
      7       2.3596      1.00729
      8       2.6189      0.97026
      9       5.2596     -0.00000
     10       5.6535     -0.00000
     11       8.4190      0.00000
     12       8.9935      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8091      1.00000
      2      -3.7801      1.00000
      3      -2.4927      1.00000
      4      -2.4453      1.00000
      5      -0.8111      1.00000
      6       0.0375      1.00000
      7       2.3596      1.00729
      8       2.6189      0.97026
      9       5.2596     -0.00000
     10       5.6535     -0.00000
     11       8.4190      0.00000
     12       8.9929      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4377      1.00000
      2      -9.0994      1.00000
      3      -7.1393      1.00000
      4      -4.3498      1.00000
      5      -1.0427      1.00000
      6       2.8400      0.20515
      7       5.2556     -0.00000
      8       7.2498     -0.00000
      9       7.3843     -0.00000
     10       9.9352      0.00000
     11       9.9674      0.00000
     12      10.8781      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4377      1.00000
      2      -9.0994      1.00000
      3      -7.1393      1.00000
      4      -4.3498      1.00000
      5      -1.0427      1.00000
      6       2.8400      0.20515
      7       5.2556     -0.00000
      8       7.2498     -0.00000
      9       7.3843     -0.00000
     10       9.9352      0.00000
     11       9.9674      0.00000
     12      10.8723      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4377      1.00000
      2      -9.0994      1.00000
      3      -7.1393      1.00000
      4      -4.3498      1.00000
      5      -1.0427      1.00000
      6       2.8400      0.20515
      7       5.2556     -0.00000
      8       7.2498     -0.00000
      9       7.3843     -0.00000
     10       9.9352      0.00000
     11       9.9674      0.00000
     12      10.8751      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2348      1.00000
      2      -7.8920      1.00000
      3      -5.9248      1.00000
      4      -3.1225      1.00000
      5       0.1508      1.00000
      6       3.8586     -0.00000
      7       5.6162     -0.00000
      8       6.4158     -0.00000
      9       6.9405     -0.00000
     10       8.0070     -0.00000
     11       8.3980      0.00000
     12       8.5528      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2348      1.00000
      2      -7.8920      1.00000
      3      -5.9248      1.00000
      4      -3.1225      1.00000
      5       0.1508      1.00000
      6       3.8586     -0.00000
      7       5.6162     -0.00000
      8       6.4158     -0.00000
      9       6.9405     -0.00000
     10       8.0070     -0.00000
     11       8.3980      0.00000
     12       8.5528      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2348      1.00000
      2      -7.8920      1.00000
      3      -5.9248      1.00000
      4      -3.1225      1.00000
      5       0.1508      1.00000
      6       3.8586     -0.00000
      7       5.6162     -0.00000
      8       6.4158     -0.00000
      9       6.9405     -0.00000
     10       8.0070     -0.00000
     11       8.3980      0.00000
     12       8.5528      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2348      1.00000
      2      -7.8920      1.00000
      3      -5.9248      1.00000
      4      -3.1225      1.00000
      5       0.1508      1.00000
      6       3.8586     -0.00000
      7       5.6162     -0.00000
      8       6.4158     -0.00000
      9       6.9405     -0.00000
     10       8.0070     -0.00000
     11       8.3980      0.00000
     12       8.5528      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2348      1.00000
      2      -7.8920      1.00000
      3      -5.9248      1.00000
      4      -3.1225      1.00000
      5       0.1508      1.00000
      6       3.8586     -0.00000
      7       5.6162     -0.00000
      8       6.4158     -0.00000
      9       6.9405     -0.00000
     10       8.0070     -0.00000
     11       8.3980      0.00000
     12       8.5528      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2348      1.00000
      2      -7.8920      1.00000
      3      -5.9248      1.00000
      4      -3.1225      1.00000
      5       0.1508      1.00000
      6       3.8586     -0.00000
      7       5.6162     -0.00000
      8       6.4158     -0.00000
      9       6.9405     -0.00000
     10       8.0070     -0.00000
     11       8.3980      0.00000
     12       8.5528      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4257      1.00000
      2      -6.0760      1.00000
      3      -4.1039      1.00000
      4      -1.3259      1.00000
      5       1.3678      1.00000
      6       2.1582      1.00008
      7       3.1398     -0.01168
      8       4.8905     -0.00000
      9       5.6139     -0.00000
     10       7.0895     -0.00000
     11       7.4605     -0.00000
     12       8.0169     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4257      1.00000
      2      -6.0760      1.00000
      3      -4.1039      1.00000
      4      -1.3259      1.00000
      5       1.3678      1.00000
      6       2.1582      1.00008
      7       3.1398     -0.01168
      8       4.8905     -0.00000
      9       5.6139     -0.00000
     10       7.0895     -0.00000
     11       7.4605     -0.00000
     12       8.0169     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4257      1.00000
      2      -6.0760      1.00000
      3      -4.1039      1.00000
      4      -1.3259      1.00000
      5       1.3678      1.00000
      6       2.1582      1.00008
      7       3.1398     -0.01168
      8       4.8905     -0.00000
      9       5.6139     -0.00000
     10       7.0895     -0.00000
     11       7.4605     -0.00000
     12       8.0169     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4257      1.00000
      2      -6.0760      1.00000
      3      -4.1039      1.00000
      4      -1.3259      1.00000
      5       1.3678      1.00000
      6       2.1582      1.00008
      7       3.1398     -0.01168
      8       4.8905     -0.00000
      9       5.6139     -0.00000
     10       7.0895     -0.00000
     11       7.4605     -0.00000
     12       8.0169     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4257      1.00000
      2      -6.0760      1.00000
      3      -4.1039      1.00000
      4      -1.3259      1.00000
      5       1.3678      1.00000
      6       2.1582      1.00008
      7       3.1398     -0.01168
      8       4.8905     -0.00000
      9       5.6139     -0.00000
     10       7.0895     -0.00000
     11       7.4605     -0.00000
     12       8.0169     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4257      1.00000
      2      -6.0760      1.00000
      3      -4.1039      1.00000
      4      -1.3259      1.00000
      5       1.3678      1.00000
      6       2.1582      1.00008
      7       3.1398     -0.01168
      8       4.8905     -0.00000
      9       5.6139     -0.00000
     10       7.0895     -0.00000
     11       7.4605     -0.00000
     12       8.0169     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0044      1.00000
      2      -3.6543      1.00000
      3      -1.9955      1.00000
      4      -1.7615      1.00000
      5      -0.6179      1.00000
      6       1.0849      1.00000
      7       1.7264      1.00000
      8       4.1116     -0.00000
      9       4.3499     -0.00000
     10       6.5841     -0.00000
     11       7.0465     -0.00000
     12       7.8158     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0044      1.00000
      2      -3.6543      1.00000
      3      -1.9955      1.00000
      4      -1.7615      1.00000
      5      -0.6179      1.00000
      6       1.0849      1.00000
      7       1.7264      1.00000
      8       4.1116     -0.00000
      9       4.3499     -0.00000
     10       6.5841     -0.00000
     11       7.0465     -0.00000
     12       7.8158     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0044      1.00000
      2      -3.6543      1.00000
      3      -1.9955      1.00000
      4      -1.7615      1.00000
      5      -0.6180      1.00000
      6       1.0849      1.00000
      7       1.7264      1.00000
      8       4.1116     -0.00000
      9       4.3499     -0.00000
     10       6.5841     -0.00000
     11       7.0465     -0.00000
     12       7.8158     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0044      1.00000
      2      -3.6543      1.00000
      3      -1.9955      1.00000
      4      -1.7615      1.00000
      5      -0.6179      1.00000
      6       1.0849      1.00000
      7       1.7264      1.00000
      8       4.1116     -0.00000
      9       4.3499     -0.00000
     10       6.5841     -0.00000
     11       7.0465     -0.00000
     12       7.8158     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0044      1.00000
      2      -3.6543      1.00000
      3      -1.9955      1.00000
      4      -1.7615      1.00000
      5      -0.6179      1.00000
      6       1.0849      1.00000
      7       1.7264      1.00000
      8       4.1116     -0.00000
      9       4.3499     -0.00000
     10       6.5841     -0.00000
     11       7.0465     -0.00000
     12       7.8158     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0044      1.00000
      2      -3.6543      1.00000
      3      -1.9955      1.00000
      4      -1.7615      1.00000
      5      -0.6179      1.00000
      6       1.0849      1.00000
      7       1.7264      1.00000
      8       4.1116     -0.00000
      9       4.3499     -0.00000
     10       6.5841     -0.00000
     11       7.0465     -0.00000
     12       7.8158     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7276      1.00000
      2      -6.3794      1.00000
      3      -4.4065      1.00000
      4      -1.6093      1.00000
      5       1.5672      1.00000
      6       4.0063     -0.00000
      7       4.2629     -0.00000
      8       5.2910     -0.00000
      9       5.5146     -0.00000
     10       5.9918     -0.00000
     11       7.0942     -0.00000
     12       7.3941     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7276      1.00000
      2      -6.3794      1.00000
      3      -4.4065      1.00000
      4      -1.6093      1.00000
      5       1.5672      1.00000
      6       4.0063     -0.00000
      7       4.2629     -0.00000
      8       5.2910     -0.00000
      9       5.5146     -0.00000
     10       5.9918     -0.00000
     11       7.0942     -0.00000
     12       7.3941     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7276      1.00000
      2      -6.3794      1.00000
      3      -4.4065      1.00000
      4      -1.6093      1.00000
      5       1.5672      1.00000
      6       4.0063     -0.00000
      7       4.2629     -0.00000
      8       5.2910     -0.00000
      9       5.5146     -0.00000
     10       5.9918     -0.00000
     11       7.0942     -0.00000
     12       7.3941     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2587      1.00000
      3      -2.3011      1.00000
      4       0.1103      1.00000
      5       0.6608      1.00000
      6       1.9039      1.00000
      7       3.1668     -0.00787
      8       3.6656     -0.00000
      9       4.0115     -0.00000
     10       4.8326     -0.00000
     11       6.3516     -0.00000
     12       6.8986     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2587      1.00000
      3      -2.3011      1.00000
      4       0.1103      1.00000
      5       0.6608      1.00000
      6       1.9039      1.00000
      7       3.1668     -0.00787
      8       3.6656     -0.00000
      9       4.0115     -0.00000
     10       4.8326     -0.00000
     11       6.3516     -0.00000
     12       6.8986     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2587      1.00000
      3      -2.3011      1.00000
      4       0.1103      1.00000
      5       0.6608      1.00000
      6       1.9039      1.00000
      7       3.1668     -0.00787
      8       3.6656     -0.00000
      9       4.0115     -0.00000
     10       4.8326     -0.00000
     11       6.3516     -0.00000
     12       6.8986     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2587      1.00000
      3      -2.3011      1.00000
      4       0.1103      1.00000
      5       0.6608      1.00000
      6       1.9039      1.00000
      7       3.1668     -0.00787
      8       3.6656     -0.00000
      9       4.0115     -0.00000
     10       4.8326     -0.00000
     11       6.3516     -0.00000
     12       6.8986     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2587      1.00000
      3      -2.3011      1.00000
      4       0.1103      1.00000
      5       0.6608      1.00000
      6       1.9039      1.00000
      7       3.1668     -0.00787
      8       3.6656     -0.00000
      9       4.0115     -0.00000
     10       4.8326     -0.00000
     11       6.3516     -0.00000
     12       6.8986     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2587      1.00000
      3      -2.3011      1.00000
      4       0.1103      1.00000
      5       0.6608      1.00000
      6       1.9039      1.00000
      7       3.1668     -0.00787
      8       3.6656     -0.00000
      9       4.0115     -0.00000
     10       4.8326     -0.00000
     11       6.3516     -0.00000
     12       6.8986     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9042      1.00000
      2      -2.8668      1.00000
      3      -1.5933      1.00000
      4      -1.5593      1.00000
      5       0.0484      1.00000
      6       0.9163      1.00000
      7       2.7053      0.74490
      8       2.9749     -0.02975
      9       3.8411     -0.00000
     10       4.7732     -0.00000
     11       6.1550     -0.00000
     12       6.4653     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9042      1.00000
      2      -2.8668      1.00000
      3      -1.5933      1.00000
      4      -1.5593      1.00000
      5       0.0484      1.00000
      6       0.9163      1.00000
      7       2.7053      0.74490
      8       2.9749     -0.02975
      9       3.8411     -0.00000
     10       4.7732     -0.00000
     11       6.1550     -0.00000
     12       6.4653     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9042      1.00000
      2      -2.8668      1.00000
      3      -1.5933      1.00000
      4      -1.5593      1.00000
      5       0.0484      1.00000
      6       0.9163      1.00000
      7       2.7053      0.74490
      8       2.9749     -0.02975
      9       3.8411     -0.00000
     10       4.7732     -0.00000
     11       6.1550     -0.00000
     12       6.4653     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1852      1.00000
      2      -1.8558      1.00000
      3      -0.2231      1.00000
      4      -0.1879      1.00000
      5      -0.0665      1.00000
      6       0.9799      1.00000
      7       1.2752      1.00000
      8       2.4488      1.02400
      9       3.6665     -0.00000
     10       3.8147     -0.00000
     11       5.9530     -0.00000
     12       6.1615     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1852      1.00000
      2      -1.8558      1.00000
      3      -0.2231      1.00000
      4      -0.1879      1.00000
      5      -0.0665      1.00000
      6       0.9799      1.00000
      7       1.2752      1.00000
      8       2.4488      1.02400
      9       3.6665     -0.00000
     10       3.8147     -0.00000
     11       5.9526     -0.00000
     12       6.1480     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1852      1.00000
      2      -1.8558      1.00000
      3      -0.2231      1.00000
      4      -0.1879      1.00000
      5      -0.0665      1.00000
      6       0.9799      1.00000
      7       1.2752      1.00000
      8       2.4488      1.02400
      9       3.6665     -0.00000
     10       3.8147     -0.00000
     11       5.9523     -0.00000
     12       6.1613     -0.00000
 Fermi energy:         2.7650886561

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3387      1.00000
      2     -10.0036      1.00000
      3      -8.0495      1.00000
      4      -5.2761      1.00000
      5      -1.9515      1.00000
      6       1.9605      1.00000
      7       4.4967     -0.00000
      8       6.5213     -0.00000
      9       6.6814     -0.00000
     10      10.8156      0.00000
     11      10.8532      0.00000
     12      15.5949      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0385      1.00000
      2      -9.7023      1.00000
      3      -7.7461      1.00000
      4      -4.9667      1.00000
      5      -1.6475      1.00000
      6       2.2620      1.00109
      7       4.7534     -0.00000
      8       6.7708     -0.00000
      9       6.9255     -0.00000
     10      10.9578      0.00000
     11      11.0685      0.00000
     12      11.9893      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0385      1.00000
      2      -9.7023      1.00000
      3      -7.7461      1.00000
      4      -4.9667      1.00000
      5      -1.6475      1.00000
      6       2.2620      1.00109
      7       4.7534     -0.00000
      8       6.7708     -0.00000
      9       6.9255     -0.00000
     10      10.9578      0.00000
     11      11.0685      0.00000
     12      11.9893      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0385      1.00000
      2      -9.7023      1.00000
      3      -7.7461      1.00000
      4      -4.9667      1.00000
      5      -1.6475      1.00000
      6       2.2620      1.00109
      7       4.7534     -0.00000
      8       6.7708     -0.00000
      9       6.9255     -0.00000
     10      10.9578      0.00000
     11      11.0685      0.00000
     12      11.9893      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1371      1.00000
      2      -8.7977      1.00000
      3      -6.8358      1.00000
      4      -4.0422      1.00000
      5      -0.7420      1.00000
      6       3.1136     -0.01666
      7       5.4891     -0.00000
      8       7.2254     -0.00000
      9       7.5762     -0.00000
     10       8.1022     -0.00000
     11       8.7783      0.00000
     12      10.4230      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1371      1.00000
      2      -8.7977      1.00000
      3      -6.8358      1.00000
      4      -4.0422      1.00000
      5      -0.7420      1.00000
      6       3.1136     -0.01666
      7       5.4891     -0.00000
      8       7.2254     -0.00000
      9       7.5762     -0.00000
     10       8.1022     -0.00000
     11       8.7783      0.00000
     12      10.4230      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1371      1.00000
      2      -8.7977      1.00000
      3      -6.8358      1.00000
      4      -4.0422      1.00000
      5      -0.7420      1.00000
      6       3.1136     -0.01666
      7       5.4891     -0.00000
      8       7.2254     -0.00000
      9       7.5762     -0.00000
     10       8.1022     -0.00000
     11       8.7783      0.00000
     12      10.4230      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6326      1.00000
      2      -7.2872      1.00000
      3      -5.3173      1.00000
      4      -2.5161      1.00000
      5       0.7181      1.00000
      6       3.2795     -0.00085
      7       4.5120     -0.00000
      8       5.0067     -0.00000
      9       6.4589     -0.00000
     10       6.9380     -0.00000
     11       8.7013      0.00000
     12       9.0510      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6326      1.00000
      2      -7.2872      1.00000
      3      -5.3173      1.00000
      4      -2.5161      1.00000
      5       0.7181      1.00000
      6       3.2795     -0.00085
      7       4.5120     -0.00000
      8       5.0067     -0.00000
      9       6.4589     -0.00000
     10       6.9380     -0.00000
     11       8.7013      0.00000
     12       9.0500      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6326      1.00000
      2      -7.2872      1.00000
      3      -5.3173      1.00000
      4      -2.5161      1.00000
      5       0.7181      1.00000
      6       3.2795     -0.00085
      7       4.5120     -0.00000
      8       5.0067     -0.00000
      9       6.4589     -0.00000
     10       6.9380     -0.00000
     11       8.7013      0.00000
     12       9.0363      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5189      1.00000
      2      -5.1660      1.00000
      3      -3.2017      1.00000
      4      -0.7581      1.00000
      5      -0.2213      1.00000
      6       1.0706      1.00000
      7       2.8583      0.14851
      8       3.0710     -0.02622
      9       5.5269     -0.00000
     10       6.4945     -0.00000
     11       8.2701      0.00000
     12       8.6812      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5189      1.00000
      2      -5.1660      1.00000
      3      -3.2017      1.00000
      4      -0.7581      1.00000
      5      -0.2213      1.00000
      6       1.0706      1.00000
      7       2.8583      0.14851
      8       3.0710     -0.02622
      9       5.5269     -0.00000
     10       6.4945     -0.00000
     11       8.2701      0.00000
     12       8.6812      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5189      1.00000
      2      -5.1660      1.00000
      3      -3.2017      1.00000
      4      -0.7581      1.00000
      5      -0.2213      1.00000
      6       1.0706      1.00000
      7       2.8583      0.14851
      8       3.0710     -0.02622
      9       5.5269     -0.00000
     10       6.4945     -0.00000
     11       8.2701      0.00000
     12       8.6812      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8091      1.00000
      2      -3.7801      1.00000
      3      -2.4927      1.00000
      4      -2.4453      1.00000
      5      -0.8111      1.00000
      6       0.0375      1.00000
      7       2.3596      1.00729
      8       2.6189      0.97025
      9       5.2596     -0.00000
     10       5.6535     -0.00000
     11       8.4190      0.00000
     12       8.9929      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8091      1.00000
      2      -3.7801      1.00000
      3      -2.4927      1.00000
      4      -2.4453      1.00000
      5      -0.8111      1.00000
      6       0.0375      1.00000
      7       2.3596      1.00729
      8       2.6189      0.97026
      9       5.2596     -0.00000
     10       5.6535     -0.00000
     11       8.4190      0.00000
     12       8.9931      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8091      1.00000
      2      -3.7801      1.00000
      3      -2.4927      1.00000
      4      -2.4453      1.00000
      5      -0.8111      1.00000
      6       0.0375      1.00000
      7       2.3596      1.00729
      8       2.6189      0.97025
      9       5.2596     -0.00000
     10       5.6535     -0.00000
     11       8.4190      0.00000
     12       8.9929      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4377      1.00000
      2      -9.0994      1.00000
      3      -7.1393      1.00000
      4      -4.3498      1.00000
      5      -1.0427      1.00000
      6       2.8400      0.20514
      7       5.2556     -0.00000
      8       7.2498     -0.00000
      9       7.3843     -0.00000
     10       9.9352      0.00000
     11       9.9674      0.00000
     12      10.8624      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4377      1.00000
      2      -9.0994      1.00000
      3      -7.1393      1.00000
      4      -4.3498      1.00000
      5      -1.0427      1.00000
      6       2.8400      0.20514
      7       5.2556     -0.00000
      8       7.2498     -0.00000
      9       7.3843     -0.00000
     10       9.9351      0.00000
     11       9.9674      0.00000
     12      10.8492      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4377      1.00000
      2      -9.0994      1.00000
      3      -7.1393      1.00000
      4      -4.3498      1.00000
      5      -1.0427      1.00000
      6       2.8400      0.20514
      7       5.2556     -0.00000
      8       7.2498     -0.00000
      9       7.3843     -0.00000
     10       9.9352      0.00000
     11       9.9674      0.00000
     12      10.8575      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2348      1.00000
      2      -7.8920      1.00000
      3      -5.9248      1.00000
      4      -3.1225      1.00000
      5       0.1508      1.00000
      6       3.8586     -0.00000
      7       5.6162     -0.00000
      8       6.4158     -0.00000
      9       6.9405     -0.00000
     10       8.0070     -0.00000
     11       8.3980      0.00000
     12       8.5528      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2348      1.00000
      2      -7.8920      1.00000
      3      -5.9248      1.00000
      4      -3.1225      1.00000
      5       0.1508      1.00000
      6       3.8586     -0.00000
      7       5.6162     -0.00000
      8       6.4158     -0.00000
      9       6.9405     -0.00000
     10       8.0070     -0.00000
     11       8.3980      0.00000
     12       8.5528      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2348      1.00000
      2      -7.8920      1.00000
      3      -5.9248      1.00000
      4      -3.1225      1.00000
      5       0.1508      1.00000
      6       3.8586     -0.00000
      7       5.6162     -0.00000
      8       6.4158     -0.00000
      9       6.9405     -0.00000
     10       8.0070     -0.00000
     11       8.3980      0.00000
     12       8.5528      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2348      1.00000
      2      -7.8920      1.00000
      3      -5.9248      1.00000
      4      -3.1225      1.00000
      5       0.1508      1.00000
      6       3.8586     -0.00000
      7       5.6162     -0.00000
      8       6.4158     -0.00000
      9       6.9405     -0.00000
     10       8.0070     -0.00000
     11       8.3980      0.00000
     12       8.5528      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2348      1.00000
      2      -7.8920      1.00000
      3      -5.9248      1.00000
      4      -3.1225      1.00000
      5       0.1508      1.00000
      6       3.8586     -0.00000
      7       5.6162     -0.00000
      8       6.4158     -0.00000
      9       6.9405     -0.00000
     10       8.0070     -0.00000
     11       8.3980      0.00000
     12       8.5528      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2348      1.00000
      2      -7.8920      1.00000
      3      -5.9248      1.00000
      4      -3.1225      1.00000
      5       0.1508      1.00000
      6       3.8586     -0.00000
      7       5.6162     -0.00000
      8       6.4158     -0.00000
      9       6.9405     -0.00000
     10       8.0070     -0.00000
     11       8.3980      0.00000
     12       8.5528      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4257      1.00000
      2      -6.0760      1.00000
      3      -4.1039      1.00000
      4      -1.3259      1.00000
      5       1.3678      1.00000
      6       2.1582      1.00008
      7       3.1398     -0.01168
      8       4.8905     -0.00000
      9       5.6139     -0.00000
     10       7.0895     -0.00000
     11       7.4605     -0.00000
     12       8.0169     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4257      1.00000
      2      -6.0760      1.00000
      3      -4.1039      1.00000
      4      -1.3259      1.00000
      5       1.3678      1.00000
      6       2.1582      1.00008
      7       3.1398     -0.01168
      8       4.8905     -0.00000
      9       5.6139     -0.00000
     10       7.0895     -0.00000
     11       7.4605     -0.00000
     12       8.0169     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4257      1.00000
      2      -6.0760      1.00000
      3      -4.1039      1.00000
      4      -1.3259      1.00000
      5       1.3678      1.00000
      6       2.1582      1.00008
      7       3.1398     -0.01168
      8       4.8905     -0.00000
      9       5.6139     -0.00000
     10       7.0895     -0.00000
     11       7.4605     -0.00000
     12       8.0169     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4257      1.00000
      2      -6.0760      1.00000
      3      -4.1039      1.00000
      4      -1.3259      1.00000
      5       1.3678      1.00000
      6       2.1582      1.00008
      7       3.1398     -0.01168
      8       4.8905     -0.00000
      9       5.6139     -0.00000
     10       7.0895     -0.00000
     11       7.4605     -0.00000
     12       8.0169     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4257      1.00000
      2      -6.0760      1.00000
      3      -4.1039      1.00000
      4      -1.3259      1.00000
      5       1.3678      1.00000
      6       2.1582      1.00008
      7       3.1398     -0.01168
      8       4.8905     -0.00000
      9       5.6139     -0.00000
     10       7.0895     -0.00000
     11       7.4605     -0.00000
     12       8.0169     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4257      1.00000
      2      -6.0760      1.00000
      3      -4.1039      1.00000
      4      -1.3259      1.00000
      5       1.3678      1.00000
      6       2.1582      1.00008
      7       3.1398     -0.01168
      8       4.8905     -0.00000
      9       5.6139     -0.00000
     10       7.0895     -0.00000
     11       7.4605     -0.00000
     12       8.0169     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0044      1.00000
      2      -3.6543      1.00000
      3      -1.9955      1.00000
      4      -1.7615      1.00000
      5      -0.6179      1.00000
      6       1.0849      1.00000
      7       1.7264      1.00000
      8       4.1116     -0.00000
      9       4.3499     -0.00000
     10       6.5841     -0.00000
     11       7.0465     -0.00000
     12       7.8158     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0044      1.00000
      2      -3.6543      1.00000
      3      -1.9955      1.00000
      4      -1.7615      1.00000
      5      -0.6179      1.00000
      6       1.0849      1.00000
      7       1.7264      1.00000
      8       4.1116     -0.00000
      9       4.3499     -0.00000
     10       6.5841     -0.00000
     11       7.0465     -0.00000
     12       7.8158     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0044      1.00000
      2      -3.6543      1.00000
      3      -1.9955      1.00000
      4      -1.7615      1.00000
      5      -0.6179      1.00000
      6       1.0849      1.00000
      7       1.7264      1.00000
      8       4.1116     -0.00000
      9       4.3499     -0.00000
     10       6.5841     -0.00000
     11       7.0465     -0.00000
     12       7.8158     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0044      1.00000
      2      -3.6543      1.00000
      3      -1.9955      1.00000
      4      -1.7615      1.00000
      5      -0.6179      1.00000
      6       1.0849      1.00000
      7       1.7264      1.00000
      8       4.1116     -0.00000
      9       4.3499     -0.00000
     10       6.5841     -0.00000
     11       7.0465     -0.00000
     12       7.8158     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0044      1.00000
      2      -3.6543      1.00000
      3      -1.9955      1.00000
      4      -1.7615      1.00000
      5      -0.6180      1.00000
      6       1.0849      1.00000
      7       1.7264      1.00000
      8       4.1116     -0.00000
      9       4.3499     -0.00000
     10       6.5841     -0.00000
     11       7.0465     -0.00000
     12       7.8158     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0044      1.00000
      2      -3.6543      1.00000
      3      -1.9955      1.00000
      4      -1.7615      1.00000
      5      -0.6179      1.00000
      6       1.0849      1.00000
      7       1.7264      1.00000
      8       4.1116     -0.00000
      9       4.3499     -0.00000
     10       6.5841     -0.00000
     11       7.0465     -0.00000
     12       7.8158     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7276      1.00000
      2      -6.3794      1.00000
      3      -4.4065      1.00000
      4      -1.6093      1.00000
      5       1.5672      1.00000
      6       4.0063     -0.00000
      7       4.2629     -0.00000
      8       5.2910     -0.00000
      9       5.5146     -0.00000
     10       5.9918     -0.00000
     11       7.0942     -0.00000
     12       7.3941     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7276      1.00000
      2      -6.3794      1.00000
      3      -4.4065      1.00000
      4      -1.6093      1.00000
      5       1.5672      1.00000
      6       4.0063     -0.00000
      7       4.2629     -0.00000
      8       5.2910     -0.00000
      9       5.5146     -0.00000
     10       5.9918     -0.00000
     11       7.0942     -0.00000
     12       7.3941     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7276      1.00000
      2      -6.3794      1.00000
      3      -4.4065      1.00000
      4      -1.6093      1.00000
      5       1.5672      1.00000
      6       4.0063     -0.00000
      7       4.2629     -0.00000
      8       5.2910     -0.00000
      9       5.5146     -0.00000
     10       5.9918     -0.00000
     11       7.0942     -0.00000
     12       7.3941     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2587      1.00000
      3      -2.3011      1.00000
      4       0.1103      1.00000
      5       0.6608      1.00000
      6       1.9039      1.00000
      7       3.1668     -0.00787
      8       3.6656     -0.00000
      9       4.0115     -0.00000
     10       4.8326     -0.00000
     11       6.3516     -0.00000
     12       6.8986     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2587      1.00000
      3      -2.3011      1.00000
      4       0.1103      1.00000
      5       0.6608      1.00000
      6       1.9039      1.00000
      7       3.1668     -0.00787
      8       3.6656     -0.00000
      9       4.0115     -0.00000
     10       4.8326     -0.00000
     11       6.3516     -0.00000
     12       6.8986     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2587      1.00000
      3      -2.3011      1.00000
      4       0.1103      1.00000
      5       0.6608      1.00000
      6       1.9039      1.00000
      7       3.1668     -0.00787
      8       3.6656     -0.00000
      9       4.0115     -0.00000
     10       4.8326     -0.00000
     11       6.3516     -0.00000
     12       6.8986     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2587      1.00000
      3      -2.3011      1.00000
      4       0.1103      1.00000
      5       0.6608      1.00000
      6       1.9039      1.00000
      7       3.1668     -0.00787
      8       3.6656     -0.00000
      9       4.0115     -0.00000
     10       4.8326     -0.00000
     11       6.3516     -0.00000
     12       6.8986     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2587      1.00000
      3      -2.3011      1.00000
      4       0.1103      1.00000
      5       0.6608      1.00000
      6       1.9039      1.00000
      7       3.1668     -0.00787
      8       3.6656     -0.00000
      9       4.0115     -0.00000
     10       4.8326     -0.00000
     11       6.3516     -0.00000
     12       6.8986     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2587      1.00000
      3      -2.3011      1.00000
      4       0.1103      1.00000
      5       0.6608      1.00000
      6       1.9039      1.00000
      7       3.1668     -0.00787
      8       3.6656     -0.00000
      9       4.0115     -0.00000
     10       4.8326     -0.00000
     11       6.3516     -0.00000
     12       6.8986     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9042      1.00000
      2      -2.8668      1.00000
      3      -1.5933      1.00000
      4      -1.5593      1.00000
      5       0.0484      1.00000
      6       0.9163      1.00000
      7       2.7053      0.74490
      8       2.9749     -0.02975
      9       3.8411     -0.00000
     10       4.7732     -0.00000
     11       6.1550     -0.00000
     12       6.4653     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9042      1.00000
      2      -2.8668      1.00000
      3      -1.5933      1.00000
      4      -1.5593      1.00000
      5       0.0484      1.00000
      6       0.9163      1.00000
      7       2.7053      0.74490
      8       2.9749     -0.02975
      9       3.8411     -0.00000
     10       4.7732     -0.00000
     11       6.1550     -0.00000
     12       6.4653     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9042      1.00000
      2      -2.8668      1.00000
      3      -1.5933      1.00000
      4      -1.5593      1.00000
      5       0.0484      1.00000
      6       0.9163      1.00000
      7       2.7053      0.74490
      8       2.9749     -0.02975
      9       3.8411     -0.00000
     10       4.7732     -0.00000
     11       6.1550     -0.00000
     12       6.4653     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1852      1.00000
      2      -1.8558      1.00000
      3      -0.2231      1.00000
      4      -0.1879      1.00000
      5      -0.0665      1.00000
      6       0.9799      1.00000
      7       1.2752      1.00000
      8       2.4488      1.02400
      9       3.6665     -0.00000
     10       3.8147     -0.00000
     11       5.9527     -0.00000
     12       6.1635     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1852      1.00000
      2      -1.8558      1.00000
      3      -0.2231      1.00000
      4      -0.1879      1.00000
      5      -0.0665      1.00000
      6       0.9799      1.00000
      7       1.2752      1.00000
      8       2.4488      1.02400
      9       3.6665     -0.00000
     10       3.8147     -0.00000
     11       5.9526     -0.00000
     12       6.1646     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1852      1.00000
      2      -1.8558      1.00000
      3      -0.2231      1.00000
      4      -0.1879      1.00000
      5      -0.0665      1.00000
      6       0.9799      1.00000
      7       1.2752      1.00000
      8       2.4488      1.02400
      9       3.6665     -0.00000
     10       3.8147     -0.00000
     11       5.9526     -0.00000
     12       6.1652     -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
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000  -0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000   0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471   0.000   0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.803  23.557  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.402 -62.169  -0.000  -0.130  -0.000   0.000  -0.014   0.000
-62.169  33.204   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
 -0.130   0.060  -0.000   1.662   0.000   0.000  -0.255  -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  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.4731: real time    114.3616
    FORNL :  cpu time      0.3453: real time      0.3503
    FORCOR:  cpu time      1.8795: real time      1.8906
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.178E-05 0.264E-06 0.155E+03   0.413E-13 0.248E-13 -.154E+03   0.139E-05 -.244E-06 -.112E+01
   -.287E-05 -.697E-06 0.510E+02   -.134E-12 -.774E-13 -.513E+02   0.362E-05 0.579E-06 0.510E+00
   -.852E-06 -.283E-06 -.527E+02   0.134E-12 0.815E-13 0.529E+02   0.855E-06 0.807E-07 -.223E+00
   0.165E-05 -.110E-06 -.153E+03   -.407E-13 -.242E-13 0.153E+03   -.174E-05 0.142E-06 0.823E+00
 -----------------------------------------------------------------------------------------------
   -.112E-05 0.805E-06 -.105E-01   0.721E-15 0.484E-14 0.000E+00   0.412E-05 0.558E-06 -.106E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001      0.000000     -0.156307
      1.42873      0.82488      2.33311         0.000001     -0.000000      0.140614
      2.85746      1.64976      4.65561         0.000000      0.000000      0.003075
      0.00000      0.00000      7.05275        -0.000001     -0.000000      0.012617
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000001     -0.020893


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97646295 eV

  energy  without entropy=      -10.97727460  energy(sigma->0) =      -10.97673350
 
 d Force = 0.4108940E-05[ 0.385E-05, 0.437E-05]  d Energy = 0.3778507E-05 0.330E-06
 d Force = 0.5099567E-01[ 0.510E-01, 0.510E-01]  d Ewald  = 0.5099567E-01-0.836E-11


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


    POTLOK:  cpu time      1.8792: real time      1.8907


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.814E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0712
 eigenvalue spectrum of G is  0.0712


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


    WAVPRE:  cpu time      0.0054: real time      0.0590
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0340: real time      0.0341
    POTLOK:  cpu time      1.8801: real time      1.8917
    EDDIAG:  cpu time    153.8420: real time    155.2352
    CHARGE:  cpu time      0.1542: real time      0.1557
 writing wavefunctions
     LOOP+:  cpu time   1677.1616: real time   1692.6010


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


    POTLOK:  cpu time      0.6436: real time      0.6494
    SETDIJ:  cpu time      1.2279: real time      1.2334
    TRIAL :  cpu time    154.2162: real time    155.5859
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1546: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    156.2494: real time    157.6325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4906918E-03  (-0.1544058E-02)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020506 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.88580188
  -Hartree energ DENC   =      -501.25063110
  -exchange      EXHF   =        26.42565899
  -V(xc)+E(xc)   XCENC  =       -66.91295256
  PAW double counting   =     81892.55465996   -81811.78732801
  entropy T*S    EENTRO =         0.00080818
  eigenvalues    EBANDS =       -34.80137844
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97596928 eV

  energy without entropy =      -10.97677746  energy(sigma->0) =      -10.97623867
  exchange ACFDT corr.  =        -0.00154599  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6488
    SETDIJ:  cpu time      1.2350: real time      1.2410
    TRIAL :  cpu time    154.1284: real time    155.5072
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1545: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    156.1642: real time    157.5559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3424559E-03  (-0.3976609E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020506 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.88580188
  -Hartree energ DENC   =      -501.24595462
  -exchange      EXHF   =        26.42583979
  -V(xc)+E(xc)   XCENC  =       -66.91291323
  PAW double counting   =     81891.54584493   -81810.77852638
  entropy T*S    EENTRO =         0.00080073
  eigenvalues    EBANDS =       -34.80664543
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97631173 eV

  energy without entropy =      -10.97711247  energy(sigma->0) =      -10.97657864
  exchange ACFDT corr.  =        -0.00152417  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6480
    SETDIJ:  cpu time      1.2356: real time      1.2410
    TRIAL :  cpu time    154.4752: real time    155.8629
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.5108: real time    157.9112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3634687E-04  (-0.3957634E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020511 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.88580188
  -Hartree energ DENC   =      -501.23137268
  -exchange      EXHF   =        26.42571581
  -V(xc)+E(xc)   XCENC  =       -66.91295481
  PAW double counting   =     81891.91676442   -81811.14943285
  entropy T*S    EENTRO =         0.00077594
  eigenvalues    EBANDS =       -34.82110373
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97634808 eV

  energy without entropy =      -10.97712402  energy(sigma->0) =      -10.97660673
  exchange ACFDT corr.  =        -0.00152816  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2325: real time      1.2379
    TRIAL :  cpu time    154.0419: real time    155.4200
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.0744: real time    157.4651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7378326E-04  (-0.2117139E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020512 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.88580188
  -Hartree energ DENC   =      -501.22454758
  -exchange      EXHF   =        26.42552697
  -V(xc)+E(xc)   XCENC  =       -66.91300851
  PAW double counting   =     81892.80936147   -81812.04203697
  entropy T*S    EENTRO =         0.00078208
  eigenvalues    EBANDS =       -34.82772820
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642186 eV

  energy without entropy =      -10.97720394  energy(sigma->0) =      -10.97668255
  exchange ACFDT corr.  =        -0.00154130  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6486
    SETDIJ:  cpu time      1.2310: real time      1.2365
    TRIAL :  cpu time    153.9452: real time    155.3210
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1545: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    155.9762: real time    157.3648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1870039E-04  (-0.1008409E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020511 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.88580188
  -Hartree energ DENC   =      -501.23335690
  -exchange      EXHF   =        26.42557575
  -V(xc)+E(xc)   XCENC  =       -66.91299334
  PAW double counting   =     81892.77390890   -81812.00658936
  entropy T*S    EENTRO =         0.00079735
  eigenvalues    EBANDS =       -34.81900271
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644056 eV

  energy without entropy =      -10.97723791  energy(sigma->0) =      -10.97670634
  exchange ACFDT corr.  =        -0.00153809  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6478
    SETDIJ:  cpu time      1.2291: real time      1.2346
    TRIAL :  cpu time    153.9327: real time    155.3120
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    155.9614: real time    157.3534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1566588E-04  (-0.8546699E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020511 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.88580188
  -Hartree energ DENC   =      -501.24148618
  -exchange      EXHF   =        26.42568548
  -V(xc)+E(xc)   XCENC  =       -66.91296163
  PAW double counting   =     81892.51267411   -81811.74534027
  entropy T*S    EENTRO =         0.00079473
  eigenvalues    EBANDS =       -34.81106010
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97645623 eV

  energy without entropy =      -10.97725095  energy(sigma->0) =      -10.97672114
  exchange ACFDT corr.  =        -0.00153005  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2310: real time      1.2365
    TRIAL :  cpu time    154.4539: real time    155.8299
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1538: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time    156.4842: real time    157.8731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7269613E-05  (-0.2584137E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020511 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.88580188
  -Hartree energ DENC   =      -501.23897388
  -exchange      EXHF   =        26.42566977
  -V(xc)+E(xc)   XCENC  =       -66.91296595
  PAW double counting   =     81893.01547807   -81812.24815150
  entropy T*S    EENTRO =         0.00078621
  eigenvalues    EBANDS =       -34.81354976
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646350 eV

  energy without entropy =      -10.97724971  energy(sigma->0) =      -10.97672557
  exchange ACFDT corr.  =        -0.00153146  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6484
    SETDIJ:  cpu time      1.2275: real time      1.2330
    TRIAL :  cpu time    154.3096: real time    155.6832
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time    154.2008: real time    155.5887
    CHARGE:  cpu time      0.1539: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time    310.5374: real time    313.3117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3132605E-05  (-0.3118575E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020510 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.88580188
  -Hartree energ DENC   =      -501.23370625
  -exchange      EXHF   =        26.42561601
  -V(xc)+E(xc)   XCENC  =       -66.91298263
  PAW double counting   =     81893.72853945   -81812.96121704
  entropy T*S    EENTRO =         0.00078686
  eigenvalues    EBANDS =       -34.81873295
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646663 eV

  energy without entropy =      -10.97725349  energy(sigma->0) =      -10.97672892
  exchange ACFDT corr.  =        -0.00153598  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0508


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4816       2 -70.3942       3 -70.3960       4 -70.4851
 
 
 
 E-fermi :   2.7650     XC(G=0):  -4.7904     alpha+bet : -8.1680

 Fermi energy:         2.7649869633

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3402      1.00000
      2     -10.0027      1.00000
      3      -8.0485      1.00000
      4      -5.2769      1.00000
      5      -1.9518      1.00000
      6       1.9603      1.00000
      7       4.4965     -0.00000
      8       6.5213     -0.00000
      9       6.6812     -0.00000
     10      10.8151      0.00000
     11      10.8536      0.00000
     12      15.5658      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0399      1.00000
      2      -9.7014      1.00000
      3      -7.7452      1.00000
      4      -4.9675      1.00000
      5      -1.6479      1.00000
      6       2.2618      1.00108
      7       4.7532     -0.00000
      8       6.7708     -0.00000
      9       6.9253     -0.00000
     10      10.9574      0.00000
     11      11.0686      0.00000
     12      11.9879      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0399      1.00000
      2      -9.7014      1.00000
      3      -7.7452      1.00000
      4      -4.9675      1.00000
      5      -1.6479      1.00000
      6       2.2618      1.00108
      7       4.7532     -0.00000
      8       6.7708     -0.00000
      9       6.9253     -0.00000
     10      10.9574      0.00000
     11      11.0686      0.00000
     12      11.9879      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0399      1.00000
      2      -9.7014      1.00000
      3      -7.7452      1.00000
      4      -4.9675      1.00000
      5      -1.6479      1.00000
      6       2.2618      1.00108
      7       4.7532     -0.00000
      8       6.7708     -0.00000
      9       6.9253     -0.00000
     10      10.9574      0.00000
     11      11.0686      0.00000
     12      11.9879      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1386      1.00000
      2      -8.7969      1.00000
      3      -6.8348      1.00000
      4      -4.0430      1.00000
      5      -0.7423      1.00000
      6       3.1134     -0.01676
      7       5.4889     -0.00000
      8       7.2247     -0.00000
      9       7.5760     -0.00000
     10       8.1012     -0.00000
     11       8.7794      0.00000
     12      10.4239      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1386      1.00000
      2      -8.7969      1.00000
      3      -6.8348      1.00000
      4      -4.0430      1.00000
      5      -0.7423      1.00000
      6       3.1134     -0.01676
      7       5.4889     -0.00000
      8       7.2247     -0.00000
      9       7.5760     -0.00000
     10       8.1012     -0.00000
     11       8.7794      0.00000
     12      10.4239      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1386      1.00000
      2      -8.7969      1.00000
      3      -6.8348      1.00000
      4      -4.0430      1.00000
      5      -0.7423      1.00000
      6       3.1134     -0.01676
      7       5.4889     -0.00000
      8       7.2247     -0.00000
      9       7.5760     -0.00000
     10       8.1012     -0.00000
     11       8.7794      0.00000
     12      10.4239      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6340      1.00000
      2      -7.2863      1.00000
      3      -5.3164      1.00000
      4      -2.5169      1.00000
      5       0.7178      1.00000
      6       3.2782     -0.00084
      7       4.5117     -0.00000
      8       5.0076     -0.00000
      9       6.4598     -0.00000
     10       6.9380     -0.00000
     11       8.7010      0.00000
     12       8.9609      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6340      1.00000
      2      -7.2863      1.00000
      3      -5.3164      1.00000
      4      -2.5169      1.00000
      5       0.7178      1.00000
      6       3.2782     -0.00084
      7       4.5117     -0.00000
      8       5.0076     -0.00000
      9       6.4597     -0.00000
     10       6.9380     -0.00000
     11       8.7010      0.00000
     12       8.9815      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6340      1.00000
      2      -7.2863      1.00000
      3      -5.3164      1.00000
      4      -2.5169      1.00000
      5       0.7178      1.00000
      6       3.2782     -0.00084
      7       4.5117     -0.00000
      8       5.0076     -0.00000
      9       6.4598     -0.00000
     10       6.9380     -0.00000
     11       8.7010      0.00000
     12       8.9769      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5204      1.00000
      2      -5.1651      1.00000
      3      -3.2007      1.00000
      4      -0.7594      1.00000
      5      -0.2217      1.00000
      6       1.0711      1.00000
      7       2.8586      0.14824
      8       3.0715     -0.02620
      9       5.5263     -0.00000
     10       6.4944     -0.00000
     11       8.2698      0.00000
     12       8.6811      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5204      1.00000
      2      -5.1651      1.00000
      3      -3.2007      1.00000
      4      -0.7594      1.00000
      5      -0.2217      1.00000
      6       1.0711      1.00000
      7       2.8586      0.14825
      8       3.0715     -0.02620
      9       5.5263     -0.00000
     10       6.4944     -0.00000
     11       8.2698      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5204      1.00000
      2      -5.1651      1.00000
      3      -3.2007      1.00000
      4      -0.7594      1.00000
      5      -0.2217      1.00000
      6       1.0711      1.00000
      7       2.8586      0.14824
      8       3.0715     -0.02620
      9       5.5263     -0.00000
     10       6.4944     -0.00000
     11       8.2698      0.00000
     12       8.6811      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8107      1.00000
      2      -3.7814      1.00000
      3      -2.4945      1.00000
      4      -2.4416      1.00000
      5      -0.8099      1.00000
      6       0.0383      1.00000
      7       2.3590      1.00728
      8       2.6182      0.97061
      9       5.2596     -0.00000
     10       5.6529     -0.00000
     11       8.4190      0.00000
     12       8.9984      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8107      1.00000
      2      -3.7815      1.00000
      3      -2.4945      1.00000
      4      -2.4416      1.00000
      5      -0.8099      1.00000
      6       0.0383      1.00000
      7       2.3590      1.00728
      8       2.6182      0.97060
      9       5.2595     -0.00000
     10       5.6529     -0.00000
     11       8.4190      0.00000
     12       8.9932      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8107      1.00000
      2      -3.7814      1.00000
      3      -2.4945      1.00000
      4      -2.4416      1.00000
      5      -0.8099      1.00000
      6       0.0383      1.00000
      7       2.3590      1.00728
      8       2.6182      0.97061
      9       5.2596     -0.00000
     10       5.6529     -0.00000
     11       8.4190      0.00000
     12       8.9929      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4391      1.00000
      2      -9.0985      1.00000
      3      -7.1384      1.00000
      4      -4.3505      1.00000
      5      -1.0431      1.00000
      6       2.8398      0.20688
      7       5.2555     -0.00000
      8       7.2498     -0.00000
      9       7.3841     -0.00000
     10       9.9314      0.00000
     11       9.9681      0.00000
     12      10.8757      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4391      1.00000
      2      -9.0985      1.00000
      3      -7.1384      1.00000
      4      -4.3505      1.00000
      5      -1.0431      1.00000
      6       2.8398      0.20688
      7       5.2555     -0.00000
      8       7.2498     -0.00000
      9       7.3841     -0.00000
     10       9.9314      0.00000
     11       9.9681      0.00000
     12      10.8741      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4391      1.00000
      2      -9.0985      1.00000
      3      -7.1384      1.00000
      4      -4.3505      1.00000
      5      -1.0431      1.00000
      6       2.8398      0.20688
      7       5.2555     -0.00000
      8       7.2498     -0.00000
      9       7.3841     -0.00000
     10       9.9314      0.00000
     11       9.9681      0.00000
     12      10.8774      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9238      1.00000
      4      -3.1233      1.00000
      5       0.1505      1.00000
      6       3.8584     -0.00000
      7       5.6150     -0.00000
      8       6.4153     -0.00000
      9       6.9415     -0.00000
     10       8.0061     -0.00000
     11       8.3983      0.00000
     12       8.5530      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9238      1.00000
      4      -3.1233      1.00000
      5       0.1505      1.00000
      6       3.8584     -0.00000
      7       5.6150     -0.00000
      8       6.4153     -0.00000
      9       6.9415     -0.00000
     10       8.0061     -0.00000
     11       8.3983      0.00000
     12       8.5530      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9238      1.00000
      4      -3.1233      1.00000
      5       0.1505      1.00000
      6       3.8584     -0.00000
      7       5.6150     -0.00000
      8       6.4153     -0.00000
      9       6.9415     -0.00000
     10       8.0061     -0.00000
     11       8.3983      0.00000
     12       8.5530      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9238      1.00000
      4      -3.1233      1.00000
      5       0.1505      1.00000
      6       3.8584     -0.00000
      7       5.6150     -0.00000
      8       6.4153     -0.00000
      9       6.9415     -0.00000
     10       8.0061     -0.00000
     11       8.3983      0.00000
     12       8.5530      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9238      1.00000
      4      -3.1233      1.00000
      5       0.1505      1.00000
      6       3.8584     -0.00000
      7       5.6150     -0.00000
      8       6.4153     -0.00000
      9       6.9415     -0.00000
     10       8.0061     -0.00000
     11       8.3983      0.00000
     12       8.5530      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9238      1.00000
      4      -3.1233      1.00000
      5       0.1505      1.00000
      6       3.8584     -0.00000
      7       5.6150     -0.00000
      8       6.4153     -0.00000
      9       6.9415     -0.00000
     10       8.0061     -0.00000
     11       8.3983      0.00000
     12       8.5530      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0751      1.00000
      3      -4.1029      1.00000
      4      -1.3266      1.00000
      5       1.3670      1.00000
      6       2.1574      1.00008
      7       3.1405     -0.01168
      8       4.8915     -0.00000
      9       5.6138     -0.00000
     10       7.0882     -0.00000
     11       7.4602     -0.00000
     12       8.0166     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0751      1.00000
      3      -4.1029      1.00000
      4      -1.3266      1.00000
      5       1.3670      1.00000
      6       2.1574      1.00008
      7       3.1405     -0.01168
      8       4.8915     -0.00000
      9       5.6138     -0.00000
     10       7.0882     -0.00000
     11       7.4602     -0.00000
     12       8.0166     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0751      1.00000
      3      -4.1029      1.00000
      4      -1.3266      1.00000
      5       1.3670      1.00000
      6       2.1574      1.00008
      7       3.1405     -0.01168
      8       4.8915     -0.00000
      9       5.6138     -0.00000
     10       7.0882     -0.00000
     11       7.4602     -0.00000
     12       8.0166     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0751      1.00000
      3      -4.1029      1.00000
      4      -1.3266      1.00000
      5       1.3670      1.00000
      6       2.1574      1.00008
      7       3.1405     -0.01168
      8       4.8915     -0.00000
      9       5.6138     -0.00000
     10       7.0882     -0.00000
     11       7.4602     -0.00000
     12       8.0166     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0751      1.00000
      3      -4.1029      1.00000
      4      -1.3266      1.00000
      5       1.3670      1.00000
      6       2.1574      1.00008
      7       3.1405     -0.01168
      8       4.8915     -0.00000
      9       5.6138     -0.00000
     10       7.0882     -0.00000
     11       7.4602     -0.00000
     12       8.0166     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0751      1.00000
      3      -4.1029      1.00000
      4      -1.3266      1.00000
      5       1.3670      1.00000
      6       2.1574      1.00008
      7       3.1405     -0.01168
      8       4.8915     -0.00000
      9       5.6138     -0.00000
     10       7.0882     -0.00000
     11       7.4602     -0.00000
     12       8.0166     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0058      1.00000
      2      -3.6534      1.00000
      3      -1.9976      1.00000
      4      -1.7598      1.00000
      5      -0.6171      1.00000
      6       1.0849      1.00000
      7       1.7267      1.00000
      8       4.1110     -0.00000
      9       4.3496     -0.00000
     10       6.5831     -0.00000
     11       7.0462     -0.00000
     12       7.8155     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0058      1.00000
      2      -3.6534      1.00000
      3      -1.9976      1.00000
      4      -1.7598      1.00000
      5      -0.6171      1.00000
      6       1.0849      1.00000
      7       1.7267      1.00000
      8       4.1110     -0.00000
      9       4.3496     -0.00000
     10       6.5831     -0.00000
     11       7.0462     -0.00000
     12       7.8155     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0058      1.00000
      2      -3.6534      1.00000
      3      -1.9976      1.00000
      4      -1.7598      1.00000
      5      -0.6171      1.00000
      6       1.0849      1.00000
      7       1.7267      1.00000
      8       4.1110     -0.00000
      9       4.3496     -0.00000
     10       6.5831     -0.00000
     11       7.0462     -0.00000
     12       7.8155     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0058      1.00000
      2      -3.6534      1.00000
      3      -1.9976      1.00000
      4      -1.7598      1.00000
      5      -0.6171      1.00000
      6       1.0849      1.00000
      7       1.7267      1.00000
      8       4.1110     -0.00000
      9       4.3496     -0.00000
     10       6.5831     -0.00000
     11       7.0462     -0.00000
     12       7.8155     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0058      1.00000
      2      -3.6534      1.00000
      3      -1.9976      1.00000
      4      -1.7598      1.00000
      5      -0.6171      1.00000
      6       1.0849      1.00000
      7       1.7267      1.00000
      8       4.1110     -0.00000
      9       4.3496     -0.00000
     10       6.5831     -0.00000
     11       7.0462     -0.00000
     12       7.8155     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0058      1.00000
      2      -3.6534      1.00000
      3      -1.9976      1.00000
      4      -1.7598      1.00000
      5      -0.6171      1.00000
      6       1.0849      1.00000
      7       1.7267      1.00000
      8       4.1110     -0.00000
      9       4.3496     -0.00000
     10       6.5831     -0.00000
     11       7.0462     -0.00000
     12       7.8155     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7290      1.00000
      2      -6.3786      1.00000
      3      -4.4056      1.00000
      4      -1.6100      1.00000
      5       1.5669      1.00000
      6       4.0053     -0.00000
      7       4.2611     -0.00000
      8       5.2920     -0.00000
      9       5.5136     -0.00000
     10       5.9937     -0.00000
     11       7.0950     -0.00000
     12       7.3945     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7290      1.00000
      2      -6.3786      1.00000
      3      -4.4056      1.00000
      4      -1.6100      1.00000
      5       1.5669      1.00000
      6       4.0053     -0.00000
      7       4.2611     -0.00000
      8       5.2920     -0.00000
      9       5.5136     -0.00000
     10       5.9937     -0.00000
     11       7.0950     -0.00000
     12       7.3945     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7290      1.00000
      2      -6.3786      1.00000
      3      -4.4056      1.00000
      4      -1.6100      1.00000
      5       1.5669      1.00000
      6       4.0053     -0.00000
      7       4.2611     -0.00000
      8       5.2920     -0.00000
      9       5.5136     -0.00000
     10       5.9937     -0.00000
     11       7.0950     -0.00000
     12       7.3945     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.2579      1.00000
      3      -2.3001      1.00000
      4       0.1090      1.00000
      5       0.6603      1.00000
      6       1.9045      1.00000
      7       3.1653     -0.00782
      8       3.6672     -0.00000
      9       4.0111     -0.00000
     10       4.8331     -0.00000
     11       6.3517     -0.00000
     12       6.8991     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.2579      1.00000
      3      -2.3001      1.00000
      4       0.1090      1.00000
      5       0.6603      1.00000
      6       1.9045      1.00000
      7       3.1653     -0.00782
      8       3.6672     -0.00000
      9       4.0111     -0.00000
     10       4.8331     -0.00000
     11       6.3517     -0.00000
     12       6.8991     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.2579      1.00000
      3      -2.3001      1.00000
      4       0.1090      1.00000
      5       0.6603      1.00000
      6       1.9045      1.00000
      7       3.1653     -0.00782
      8       3.6672     -0.00000
      9       4.0111     -0.00000
     10       4.8331     -0.00000
     11       6.3517     -0.00000
     12       6.8991     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.2579      1.00000
      3      -2.3001      1.00000
      4       0.1090      1.00000
      5       0.6603      1.00000
      6       1.9045      1.00000
      7       3.1653     -0.00782
      8       3.6672     -0.00000
      9       4.0111     -0.00000
     10       4.8331     -0.00000
     11       6.3517     -0.00000
     12       6.8991     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.2579      1.00000
      3      -2.3001      1.00000
      4       0.1090      1.00000
      5       0.6603      1.00000
      6       1.9045      1.00000
      7       3.1653     -0.00782
      8       3.6672     -0.00000
      9       4.0111     -0.00000
     10       4.8331     -0.00000
     11       6.3517     -0.00000
     12       6.8991     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.2579      1.00000
      3      -2.3001      1.00000
      4       0.1090      1.00000
      5       0.6603      1.00000
      6       1.9045      1.00000
      7       3.1653     -0.00782
      8       3.6672     -0.00000
      9       4.0111     -0.00000
     10       4.8331     -0.00000
     11       6.3517     -0.00000
     12       6.8991     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9059      1.00000
      2      -2.8681      1.00000
      3      -1.5971      1.00000
      4      -1.5535      1.00000
      5       0.0496      1.00000
      6       0.9171      1.00000
      7       2.7030      0.74318
      8       2.9758     -0.02970
      9       3.8407     -0.00000
     10       4.7733     -0.00000
     11       6.1549     -0.00000
     12       6.4667     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9059      1.00000
      2      -2.8681      1.00000
      3      -1.5971      1.00000
      4      -1.5535      1.00000
      5       0.0496      1.00000
      6       0.9171      1.00000
      7       2.7030      0.74318
      8       2.9758     -0.02969
      9       3.8407     -0.00000
     10       4.7733     -0.00000
     11       6.1549     -0.00000
     12       6.4667     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9059      1.00000
      2      -2.8681      1.00000
      3      -1.5971      1.00000
      4      -1.5535      1.00000
      5       0.0496      1.00000
      6       0.9171      1.00000
      7       2.7030      0.74318
      8       2.9758     -0.02970
      9       3.8407     -0.00000
     10       4.7733     -0.00000
     11       6.1549     -0.00000
     12       6.4667     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1867      1.00000
      2      -1.8549      1.00000
      3      -0.2250      1.00000
      4      -0.1913      1.00000
      5      -0.0631      1.00000
      6       0.9814      1.00000
      7       1.2756      1.00000
      8       2.4494      1.02404
      9       3.6675     -0.00000
     10       3.8146     -0.00000
     11       5.9524     -0.00000
     12       6.1605     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1867      1.00000
      2      -1.8549      1.00000
      3      -0.2250      1.00000
      4      -0.1913      1.00000
      5      -0.0631      1.00000
      6       0.9814      1.00000
      7       1.2756      1.00000
      8       2.4494      1.02404
      9       3.6675     -0.00000
     10       3.8146     -0.00000
     11       5.9520     -0.00000
     12       6.1461     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1867      1.00000
      2      -1.8549      1.00000
      3      -0.2250      1.00000
      4      -0.1913      1.00000
      5      -0.0631      1.00000
      6       0.9814      1.00000
      7       1.2756      1.00000
      8       2.4494      1.02404
      9       3.6675     -0.00000
     10       3.8146     -0.00000
     11       5.9518     -0.00000
     12       6.1604     -0.00000
 Fermi energy:         2.7649869633

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3402      1.00000
      2     -10.0027      1.00000
      3      -8.0485      1.00000
      4      -5.2769      1.00000
      5      -1.9518      1.00000
      6       1.9603      1.00000
      7       4.4965     -0.00000
      8       6.5213     -0.00000
      9       6.6812     -0.00000
     10      10.8151      0.00000
     11      10.8536      0.00000
     12      15.5954      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0399      1.00000
      2      -9.7014      1.00000
      3      -7.7452      1.00000
      4      -4.9675      1.00000
      5      -1.6479      1.00000
      6       2.2618      1.00108
      7       4.7532     -0.00000
      8       6.7708     -0.00000
      9       6.9253     -0.00000
     10      10.9574      0.00000
     11      11.0686      0.00000
     12      11.9879      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0399      1.00000
      2      -9.7014      1.00000
      3      -7.7452      1.00000
      4      -4.9675      1.00000
      5      -1.6479      1.00000
      6       2.2618      1.00108
      7       4.7532     -0.00000
      8       6.7708     -0.00000
      9       6.9253     -0.00000
     10      10.9574      0.00000
     11      11.0686      0.00000
     12      11.9879      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0399      1.00000
      2      -9.7014      1.00000
      3      -7.7452      1.00000
      4      -4.9675      1.00000
      5      -1.6479      1.00000
      6       2.2618      1.00108
      7       4.7532     -0.00000
      8       6.7708     -0.00000
      9       6.9253     -0.00000
     10      10.9574      0.00000
     11      11.0686      0.00000
     12      11.9879      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1386      1.00000
      2      -8.7969      1.00000
      3      -6.8348      1.00000
      4      -4.0430      1.00000
      5      -0.7423      1.00000
      6       3.1134     -0.01676
      7       5.4889     -0.00000
      8       7.2247     -0.00000
      9       7.5760     -0.00000
     10       8.1012     -0.00000
     11       8.7794      0.00000
     12      10.4239      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1386      1.00000
      2      -8.7969      1.00000
      3      -6.8348      1.00000
      4      -4.0430      1.00000
      5      -0.7423      1.00000
      6       3.1134     -0.01676
      7       5.4889     -0.00000
      8       7.2247     -0.00000
      9       7.5760     -0.00000
     10       8.1012     -0.00000
     11       8.7794      0.00000
     12      10.4239      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1386      1.00000
      2      -8.7969      1.00000
      3      -6.8348      1.00000
      4      -4.0430      1.00000
      5      -0.7423      1.00000
      6       3.1134     -0.01676
      7       5.4889     -0.00000
      8       7.2247     -0.00000
      9       7.5760     -0.00000
     10       8.1012     -0.00000
     11       8.7794      0.00000
     12      10.4239      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6340      1.00000
      2      -7.2863      1.00000
      3      -5.3164      1.00000
      4      -2.5169      1.00000
      5       0.7178      1.00000
      6       3.2782     -0.00084
      7       4.5117     -0.00000
      8       5.0076     -0.00000
      9       6.4598     -0.00000
     10       6.9380     -0.00000
     11       8.7010      0.00000
     12       9.0504      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6340      1.00000
      2      -7.2863      1.00000
      3      -5.3164      1.00000
      4      -2.5169      1.00000
      5       0.7178      1.00000
      6       3.2782     -0.00084
      7       4.5117     -0.00000
      8       5.0076     -0.00000
      9       6.4598     -0.00000
     10       6.9380     -0.00000
     11       8.7010      0.00000
     12       9.0485      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6340      1.00000
      2      -7.2863      1.00000
      3      -5.3164      1.00000
      4      -2.5169      1.00000
      5       0.7178      1.00000
      6       3.2782     -0.00084
      7       4.5117     -0.00000
      8       5.0076     -0.00000
      9       6.4598     -0.00000
     10       6.9380     -0.00000
     11       8.7010      0.00000
     12       9.0337      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5204      1.00000
      2      -5.1651      1.00000
      3      -3.2007      1.00000
      4      -0.7594      1.00000
      5      -0.2217      1.00000
      6       1.0711      1.00000
      7       2.8586      0.14824
      8       3.0715     -0.02620
      9       5.5263     -0.00000
     10       6.4944     -0.00000
     11       8.2698      0.00000
     12       8.6811      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5204      1.00000
      2      -5.1651      1.00000
      3      -3.2007      1.00000
      4      -0.7594      1.00000
      5      -0.2217      1.00000
      6       1.0711      1.00000
      7       2.8586      0.14825
      8       3.0715     -0.02620
      9       5.5263     -0.00000
     10       6.4944     -0.00000
     11       8.2698      0.00000
     12       8.6811      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5204      1.00000
      2      -5.1651      1.00000
      3      -3.2007      1.00000
      4      -0.7594      1.00000
      5      -0.2217      1.00000
      6       1.0711      1.00000
      7       2.8586      0.14824
      8       3.0715     -0.02620
      9       5.5263     -0.00000
     10       6.4944     -0.00000
     11       8.2698      0.00000
     12       8.6811      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8107      1.00000
      2      -3.7815      1.00000
      3      -2.4945      1.00000
      4      -2.4416      1.00000
      5      -0.8099      1.00000
      6       0.0383      1.00000
      7       2.3590      1.00728
      8       2.6182      0.97061
      9       5.2596     -0.00000
     10       5.6529     -0.00000
     11       8.4190      0.00000
     12       8.9929      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8107      1.00000
      2      -3.7815      1.00000
      3      -2.4945      1.00000
      4      -2.4416      1.00000
      5      -0.8099      1.00000
      6       0.0383      1.00000
      7       2.3590      1.00728
      8       2.6182      0.97061
      9       5.2596     -0.00000
     10       5.6529     -0.00000
     11       8.4190      0.00000
     12       8.9930      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8107      1.00000
      2      -3.7815      1.00000
      3      -2.4945      1.00000
      4      -2.4416      1.00000
      5      -0.8099      1.00000
      6       0.0383      1.00000
      7       2.3590      1.00728
      8       2.6182      0.97061
      9       5.2596     -0.00000
     10       5.6529     -0.00000
     11       8.4190      0.00000
     12       8.9929      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4391      1.00000
      2      -9.0985      1.00000
      3      -7.1384      1.00000
      4      -4.3505      1.00000
      5      -1.0431      1.00000
      6       2.8398      0.20688
      7       5.2555     -0.00000
      8       7.2498     -0.00000
      9       7.3841     -0.00000
     10       9.9315      0.00000
     11       9.9681      0.00000
     12      10.8628      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4391      1.00000
      2      -9.0985      1.00000
      3      -7.1384      1.00000
      4      -4.3505      1.00000
      5      -1.0431      1.00000
      6       2.8398      0.20688
      7       5.2555     -0.00000
      8       7.2498     -0.00000
      9       7.3841     -0.00000
     10       9.9315      0.00000
     11       9.9681      0.00000
     12      10.8474      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4391      1.00000
      2      -9.0985      1.00000
      3      -7.1384      1.00000
      4      -4.3505      1.00000
      5      -1.0431      1.00000
      6       2.8398      0.20688
      7       5.2555     -0.00000
      8       7.2498     -0.00000
      9       7.3841     -0.00000
     10       9.9315      0.00000
     11       9.9681      0.00000
     12      10.8578      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9238      1.00000
      4      -3.1233      1.00000
      5       0.1505      1.00000
      6       3.8584     -0.00000
      7       5.6150     -0.00000
      8       6.4153     -0.00000
      9       6.9415     -0.00000
     10       8.0061     -0.00000
     11       8.3983      0.00000
     12       8.5530      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9238      1.00000
      4      -3.1233      1.00000
      5       0.1505      1.00000
      6       3.8584     -0.00000
      7       5.6150     -0.00000
      8       6.4153     -0.00000
      9       6.9415     -0.00000
     10       8.0061     -0.00000
     11       8.3983      0.00000
     12       8.5530      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9238      1.00000
      4      -3.1233      1.00000
      5       0.1505      1.00000
      6       3.8584     -0.00000
      7       5.6150     -0.00000
      8       6.4153     -0.00000
      9       6.9415     -0.00000
     10       8.0061     -0.00000
     11       8.3983      0.00000
     12       8.5530      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9238      1.00000
      4      -3.1233      1.00000
      5       0.1505      1.00000
      6       3.8584     -0.00000
      7       5.6150     -0.00000
      8       6.4153     -0.00000
      9       6.9415     -0.00000
     10       8.0061     -0.00000
     11       8.3983      0.00000
     12       8.5530      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9238      1.00000
      4      -3.1233      1.00000
      5       0.1505      1.00000
      6       3.8584     -0.00000
      7       5.6150     -0.00000
      8       6.4153     -0.00000
      9       6.9415     -0.00000
     10       8.0061     -0.00000
     11       8.3983      0.00000
     12       8.5530      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2362      1.00000
      2      -7.8911      1.00000
      3      -5.9238      1.00000
      4      -3.1233      1.00000
      5       0.1505      1.00000
      6       3.8584     -0.00000
      7       5.6150     -0.00000
      8       6.4153     -0.00000
      9       6.9415     -0.00000
     10       8.0061     -0.00000
     11       8.3983      0.00000
     12       8.5530      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0751      1.00000
      3      -4.1029      1.00000
      4      -1.3266      1.00000
      5       1.3670      1.00000
      6       2.1574      1.00008
      7       3.1405     -0.01168
      8       4.8915     -0.00000
      9       5.6138     -0.00000
     10       7.0882     -0.00000
     11       7.4602     -0.00000
     12       8.0166     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0751      1.00000
      3      -4.1029      1.00000
      4      -1.3266      1.00000
      5       1.3670      1.00000
      6       2.1574      1.00008
      7       3.1405     -0.01168
      8       4.8915     -0.00000
      9       5.6138     -0.00000
     10       7.0882     -0.00000
     11       7.4602     -0.00000
     12       8.0166     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0751      1.00000
      3      -4.1029      1.00000
      4      -1.3266      1.00000
      5       1.3670      1.00000
      6       2.1574      1.00008
      7       3.1405     -0.01168
      8       4.8915     -0.00000
      9       5.6138     -0.00000
     10       7.0882     -0.00000
     11       7.4602     -0.00000
     12       8.0166     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0751      1.00000
      3      -4.1029      1.00000
      4      -1.3266      1.00000
      5       1.3670      1.00000
      6       2.1574      1.00008
      7       3.1405     -0.01168
      8       4.8915     -0.00000
      9       5.6138     -0.00000
     10       7.0882     -0.00000
     11       7.4602     -0.00000
     12       8.0166     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0751      1.00000
      3      -4.1029      1.00000
      4      -1.3266      1.00000
      5       1.3670      1.00000
      6       2.1574      1.00008
      7       3.1405     -0.01168
      8       4.8915     -0.00000
      9       5.6138     -0.00000
     10       7.0882     -0.00000
     11       7.4602     -0.00000
     12       8.0166     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4272      1.00000
      2      -6.0751      1.00000
      3      -4.1029      1.00000
      4      -1.3266      1.00000
      5       1.3670      1.00000
      6       2.1574      1.00008
      7       3.1405     -0.01168
      8       4.8915     -0.00000
      9       5.6138     -0.00000
     10       7.0882     -0.00000
     11       7.4602     -0.00000
     12       8.0166     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0058      1.00000
      2      -3.6534      1.00000
      3      -1.9976      1.00000
      4      -1.7598      1.00000
      5      -0.6171      1.00000
      6       1.0849      1.00000
      7       1.7267      1.00000
      8       4.1110     -0.00000
      9       4.3496     -0.00000
     10       6.5831     -0.00000
     11       7.0462     -0.00000
     12       7.8155     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0058      1.00000
      2      -3.6534      1.00000
      3      -1.9976      1.00000
      4      -1.7598      1.00000
      5      -0.6171      1.00000
      6       1.0849      1.00000
      7       1.7267      1.00000
      8       4.1110     -0.00000
      9       4.3496     -0.00000
     10       6.5830     -0.00000
     11       7.0462     -0.00000
     12       7.8155     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0058      1.00000
      2      -3.6534      1.00000
      3      -1.9976      1.00000
      4      -1.7598      1.00000
      5      -0.6171      1.00000
      6       1.0849      1.00000
      7       1.7267      1.00000
      8       4.1110     -0.00000
      9       4.3496     -0.00000
     10       6.5831     -0.00000
     11       7.0462     -0.00000
     12       7.8155     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0058      1.00000
      2      -3.6534      1.00000
      3      -1.9976      1.00000
      4      -1.7598      1.00000
      5      -0.6171      1.00000
      6       1.0849      1.00000
      7       1.7267      1.00000
      8       4.1110     -0.00000
      9       4.3496     -0.00000
     10       6.5831     -0.00000
     11       7.0462     -0.00000
     12       7.8155     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0058      1.00000
      2      -3.6534      1.00000
      3      -1.9976      1.00000
      4      -1.7598      1.00000
      5      -0.6171      1.00000
      6       1.0849      1.00000
      7       1.7267      1.00000
      8       4.1110     -0.00000
      9       4.3496     -0.00000
     10       6.5831     -0.00000
     11       7.0462     -0.00000
     12       7.8155     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0058      1.00000
      2      -3.6534      1.00000
      3      -1.9976      1.00000
      4      -1.7598      1.00000
      5      -0.6171      1.00000
      6       1.0849      1.00000
      7       1.7267      1.00000
      8       4.1110     -0.00000
      9       4.3496     -0.00000
     10       6.5830     -0.00000
     11       7.0462     -0.00000
     12       7.8155     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7290      1.00000
      2      -6.3786      1.00000
      3      -4.4056      1.00000
      4      -1.6100      1.00000
      5       1.5669      1.00000
      6       4.0053     -0.00000
      7       4.2611     -0.00000
      8       5.2920     -0.00000
      9       5.5136     -0.00000
     10       5.9937     -0.00000
     11       7.0950     -0.00000
     12       7.3945     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7290      1.00000
      2      -6.3786      1.00000
      3      -4.4056      1.00000
      4      -1.6100      1.00000
      5       1.5669      1.00000
      6       4.0053     -0.00000
      7       4.2611     -0.00000
      8       5.2920     -0.00000
      9       5.5136     -0.00000
     10       5.9937     -0.00000
     11       7.0950     -0.00000
     12       7.3945     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7290      1.00000
      2      -6.3786      1.00000
      3      -4.4056      1.00000
      4      -1.6100      1.00000
      5       1.5669      1.00000
      6       4.0053     -0.00000
      7       4.2611     -0.00000
      8       5.2920     -0.00000
      9       5.5136     -0.00000
     10       5.9937     -0.00000
     11       7.0950     -0.00000
     12       7.3945     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.2579      1.00000
      3      -2.3001      1.00000
      4       0.1090      1.00000
      5       0.6603      1.00000
      6       1.9045      1.00000
      7       3.1653     -0.00782
      8       3.6672     -0.00000
      9       4.0111     -0.00000
     10       4.8331     -0.00000
     11       6.3517     -0.00000
     12       6.8991     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.2579      1.00000
      3      -2.3001      1.00000
      4       0.1090      1.00000
      5       0.6603      1.00000
      6       1.9045      1.00000
      7       3.1653     -0.00782
      8       3.6672     -0.00000
      9       4.0111     -0.00000
     10       4.8331     -0.00000
     11       6.3517     -0.00000
     12       6.8991     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.2579      1.00000
      3      -2.3001      1.00000
      4       0.1090      1.00000
      5       0.6603      1.00000
      6       1.9045      1.00000
      7       3.1653     -0.00782
      8       3.6672     -0.00000
      9       4.0111     -0.00000
     10       4.8331     -0.00000
     11       6.3517     -0.00000
     12       6.8991     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.2579      1.00000
      3      -2.3001      1.00000
      4       0.1090      1.00000
      5       0.6603      1.00000
      6       1.9045      1.00000
      7       3.1653     -0.00782
      8       3.6672     -0.00000
      9       4.0111     -0.00000
     10       4.8331     -0.00000
     11       6.3517     -0.00000
     12       6.8991     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.2579      1.00000
      3      -2.3001      1.00000
      4       0.1090      1.00000
      5       0.6603      1.00000
      6       1.9045      1.00000
      7       3.1653     -0.00782
      8       3.6672     -0.00000
      9       4.0111     -0.00000
     10       4.8331     -0.00000
     11       6.3517     -0.00000
     12       6.8991     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.2579      1.00000
      3      -2.3001      1.00000
      4       0.1090      1.00000
      5       0.6603      1.00000
      6       1.9045      1.00000
      7       3.1653     -0.00782
      8       3.6672     -0.00000
      9       4.0111     -0.00000
     10       4.8331     -0.00000
     11       6.3517     -0.00000
     12       6.8991     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9059      1.00000
      2      -2.8681      1.00000
      3      -1.5971      1.00000
      4      -1.5535      1.00000
      5       0.0496      1.00000
      6       0.9171      1.00000
      7       2.7030      0.74318
      8       2.9758     -0.02970
      9       3.8407     -0.00000
     10       4.7733     -0.00000
     11       6.1549     -0.00000
     12       6.4667     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9059      1.00000
      2      -2.8681      1.00000
      3      -1.5971      1.00000
      4      -1.5535      1.00000
      5       0.0496      1.00000
      6       0.9171      1.00000
      7       2.7030      0.74318
      8       2.9758     -0.02969
      9       3.8407     -0.00000
     10       4.7733     -0.00000
     11       6.1549     -0.00000
     12       6.4667     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9059      1.00000
      2      -2.8681      1.00000
      3      -1.5971      1.00000
      4      -1.5535      1.00000
      5       0.0496      1.00000
      6       0.9171      1.00000
      7       2.7030      0.74318
      8       2.9758     -0.02970
      9       3.8407     -0.00000
     10       4.7733     -0.00000
     11       6.1549     -0.00000
     12       6.4667     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1867      1.00000
      2      -1.8549      1.00000
      3      -0.2250      1.00000
      4      -0.1913      1.00000
      5      -0.0631      1.00000
      6       0.9814      1.00000
      7       1.2756      1.00000
      8       2.4494      1.02404
      9       3.6675     -0.00000
     10       3.8146     -0.00000
     11       5.9522     -0.00000
     12       6.1627     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1867      1.00000
      2      -1.8549      1.00000
      3      -0.2250      1.00000
      4      -0.1913      1.00000
      5      -0.0631      1.00000
      6       0.9814      1.00000
      7       1.2756      1.00000
      8       2.4494      1.02404
      9       3.6675     -0.00000
     10       3.8146     -0.00000
     11       5.9522     -0.00000
     12       6.1639     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1867      1.00000
      2      -1.8549      1.00000
      3      -0.2250      1.00000
      4      -0.1913      1.00000
      5      -0.0631      1.00000
      6       0.9814      1.00000
      7       1.2756      1.00000
      8       2.4494      1.02404
      9       3.6675     -0.00000
     10       3.8146     -0.00000
     11       5.9521     -0.00000
     12       6.1645     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.804  23.560   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.396 -62.166  -0.000  -0.129  -0.000   0.000  -0.014   0.000
-62.166  33.203   0.000   0.060   0.000  -0.000   0.009  -0.000
 -0.000   0.000   2.099  -0.000  -0.000  -0.326   0.000   0.000
 -0.129   0.060  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.5477: real time    114.4384
    FORNL :  cpu time      0.3458: real time      0.3508
    FORCOR:  cpu time      1.8825: real time      1.8937
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.866E-06 -.179E-05 0.155E+03   0.411E-13 0.247E-13 -.154E+03   -.647E-06 0.220E-05 -.112E+01
   0.930E-07 -.158E-05 0.510E+02   -.131E-12 -.753E-13 -.513E+02   -.144E-05 0.999E-06 0.510E+00
   0.483E-06 -.141E-05 -.527E+02   0.130E-12 0.811E-13 0.529E+02   -.145E-06 0.179E-05 -.224E+00
   -.173E-05 -.369E-06 -.153E+03   -.395E-13 -.256E-13 0.153E+03   0.118E-05 0.487E-06 0.822E+00
 -----------------------------------------------------------------------------------------------
   0.175E-05 -.424E-05 0.330E-01   0.721E-15 0.484E-14 0.000E+00   -.104E-05 0.547E-05 -.135E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.164790
      1.42873      0.82488      2.33311        -0.000001     -0.000001      0.149530
      2.85746      1.64976      4.65583         0.000001      0.000000      0.011048
      0.00000      0.00000      7.05302        -0.000001     -0.000000      0.004213
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.019686


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97646663 eV

  energy  without entropy=      -10.97725349  energy(sigma->0) =      -10.97672892
 
 d Force = 0.3889176E-05[ 0.365E-05, 0.413E-05]  d Energy = 0.3680820E-05 0.208E-06
 d Force = 0.5350904E-01[ 0.535E-01, 0.535E-01]  d Ewald  = 0.5350904E-01-0.574E-11


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


    POTLOK:  cpu time      1.8762: real time      1.8877


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.674E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0732
 eigenvalue spectrum of G is  0.0732


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


    WAVPRE:  cpu time      1.1013: real time      1.1586
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0341
    POTLOK:  cpu time      1.8811: real time      1.8954
    EDDIAG:  cpu time    154.1974: real time    155.5949
    CHARGE:  cpu time      0.1540: real time      0.1555
 writing wavefunctions
     LOOP+:  cpu time   1679.4995: real time   1694.7284


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


    POTLOK:  cpu time      0.6429: real time      0.6489
    SETDIJ:  cpu time      1.2368: real time      1.2424
    TRIAL :  cpu time    154.1867: real time    155.5700
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1541: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time    156.2275: real time    157.6244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5287140E-03  (-0.1656520E-02)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020538 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.83124689
  -Hartree energ DENC   =      -501.21700019
  -exchange      EXHF   =        26.42564484
  -V(xc)+E(xc)   XCENC  =       -66.91298261
  PAW double counting   =     81892.66320879   -81811.89586738
  entropy T*S    EENTRO =         0.00075244
  eigenvalues    EBANDS =       -34.78043403
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97593478 eV

  energy without entropy =      -10.97668722  energy(sigma->0) =      -10.97618560
  exchange ACFDT corr.  =        -0.00152094  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2362: real time      1.2418
    TRIAL :  cpu time    154.3224: real time    155.7027
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1537: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time    156.3581: real time    157.7513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3680368E-03  (-0.4290135E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020543 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.83124689
  -Hartree energ DENC   =      -501.17598121
  -exchange      EXHF   =        26.42515487
  -V(xc)+E(xc)   XCENC  =       -66.91312119
  PAW double counting   =     81894.74836174   -81813.98101921
  entropy T*S    EENTRO =         0.00074903
  eigenvalues    EBANDS =       -34.82113030
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97630282 eV

  energy without entropy =      -10.97705185  energy(sigma->0) =      -10.97655250
  exchange ACFDT corr.  =        -0.00155455  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6493
    SETDIJ:  cpu time      1.2265: real time      1.2320
    TRIAL :  cpu time    154.2653: real time    155.6431
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1546: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    156.2926: real time    157.6833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3894065E-04  (-0.4262142E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020544 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.83124689
  -Hartree energ DENC   =      -501.16368185
  -exchange      EXHF   =        26.42508071
  -V(xc)+E(xc)   XCENC  =       -66.91314614
  PAW double counting   =     81894.71027203   -81813.94293711
  entropy T*S    EENTRO =         0.00077815
  eigenvalues    EBANDS =       -34.83335848
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97634176 eV

  energy without entropy =      -10.97711991  energy(sigma->0) =      -10.97660114
  exchange ACFDT corr.  =        -0.00155646  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2379: real time      1.2440
    TRIAL :  cpu time    154.1869: real time    155.5712
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1544: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    156.2248: real time    157.6222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8135888E-04  (-0.2113309E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020546 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.83124689
  -Hartree energ DENC   =      -501.17685134
  -exchange      EXHF   =        26.42526198
  -V(xc)+E(xc)   XCENC  =       -66.91309625
  PAW double counting   =     81893.53658454   -81812.76922983
  entropy T*S    EENTRO =         0.00077984
  eigenvalues    EBANDS =       -34.82055040
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642312 eV

  energy without entropy =      -10.97720296  energy(sigma->0) =      -10.97668307
  exchange ACFDT corr.  =        -0.00154112  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6487
    SETDIJ:  cpu time      1.2381: real time      1.2438
    TRIAL :  cpu time    154.2783: real time    155.6535
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1541: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time    156.3163: real time    157.7047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1874921E-04  (-0.1093829E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020547 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.83124689
  -Hartree energ DENC   =      -501.18495090
  -exchange      EXHF   =        26.42528358
  -V(xc)+E(xc)   XCENC  =       -66.91308724
  PAW double counting   =     81893.60631216   -81812.83895908
  entropy T*S    EENTRO =         0.00076684
  eigenvalues    EBANDS =       -34.81250028
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644187 eV

  energy without entropy =      -10.97720871  energy(sigma->0) =      -10.97669748
  exchange ACFDT corr.  =        -0.00154029  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6481
    SETDIJ:  cpu time      1.2372: real time      1.2428
    TRIAL :  cpu time    154.0354: real time    155.4205
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1544: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    156.0719: real time    157.4698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1720554E-04  (-0.9224077E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020546 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.83124689
  -Hartree energ DENC   =      -501.18338864
  -exchange      EXHF   =        26.42520169
  -V(xc)+E(xc)   XCENC  =       -66.91310845
  PAW double counting   =     81894.45366471   -81813.68632483
  entropy T*S    EENTRO =         0.00076698
  eigenvalues    EBANDS =       -34.81395044
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97645907 eV

  energy without entropy =      -10.97722605  energy(sigma->0) =      -10.97671473
  exchange ACFDT corr.  =        -0.00154721  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2365: real time      1.2418
    TRIAL :  cpu time    154.4792: real time    155.8598
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1542: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    156.5153: real time    157.9086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7842842E-05  (-0.2779793E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020543 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.83124689
  -Hartree energ DENC   =      -501.18145647
  -exchange      EXHF   =        26.42519690
  -V(xc)+E(xc)   XCENC  =       -66.91311034
  PAW double counting   =     81895.00402548   -81814.23668408
  entropy T*S    EENTRO =         0.00077243
  eigenvalues    EBANDS =       -34.81588542
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646692 eV

  energy without entropy =      -10.97723935  energy(sigma->0) =      -10.97672439
  exchange ACFDT corr.  =        -0.00154720  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6490
    SETDIJ:  cpu time      1.2358: real time      1.2414
    TRIAL :  cpu time    154.1653: real time    155.5394
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time    153.9258: real time    155.3085
    CHARGE:  cpu time      0.1546: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    310.1274: real time    312.8972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3353183E-05  (-0.3385442E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020542 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.83124689
  -Hartree energ DENC   =      -501.18068215
  -exchange      EXHF   =        26.42521436
  -V(xc)+E(xc)   XCENC  =       -66.91310303
  PAW double counting   =     81895.33349144   -81814.56614846
  entropy T*S    EENTRO =         0.00077069
  eigenvalues    EBANDS =       -34.81670658
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647027 eV

  energy without entropy =      -10.97724096  energy(sigma->0) =      -10.97672717
  exchange ACFDT corr.  =        -0.00154437  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1141


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4538       2 -70.3811       3 -70.4091       4 -70.5129
 
 
 
 E-fermi :   2.7648     XC(G=0):  -4.7905     alpha+bet : -8.1680

 Fermi energy:         2.7648318420

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3381      1.00000
      2     -10.0039      1.00000
      3      -8.0493      1.00000
      4      -5.2768      1.00000
      5      -1.9518      1.00000
      6       1.9591      1.00000
      7       4.4966     -0.00000
      8       6.5212     -0.00000
      9       6.6813     -0.00000
     10      10.8152      0.00000
     11      10.8533      0.00000
     12      15.5678      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0378      1.00000
      2      -9.7026      1.00000
      3      -7.7459      1.00000
      4      -4.9674      1.00000
      5      -1.6479      1.00000
      6       2.2607      1.00106
      7       4.7533     -0.00000
      8       6.7707     -0.00000
      9       6.9253     -0.00000
     10      10.9576      0.00000
     11      11.0686      0.00000
     12      11.9897      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0378      1.00000
      2      -9.7026      1.00000
      3      -7.7459      1.00000
      4      -4.9674      1.00000
      5      -1.6479      1.00000
      6       2.2607      1.00106
      7       4.7533     -0.00000
      8       6.7707     -0.00000
      9       6.9253     -0.00000
     10      10.9576      0.00000
     11      11.0686      0.00000
     12      11.9897      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0378      1.00000
      2      -9.7026      1.00000
      3      -7.7459      1.00000
      4      -4.9674      1.00000
      5      -1.6479      1.00000
      6       2.2607      1.00106
      7       4.7533     -0.00000
      8       6.7707     -0.00000
      9       6.9253     -0.00000
     10      10.9576      0.00000
     11      11.0686      0.00000
     12      11.9897      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1365      1.00000
      2      -8.7980      1.00000
      3      -6.8356      1.00000
      4      -4.0429      1.00000
      5      -0.7423      1.00000
      6       3.1124     -0.01685
      7       5.4890     -0.00000
      8       7.2257     -0.00000
      9       7.5761     -0.00000
     10       8.1024     -0.00000
     11       8.7780      0.00000
     12      10.4231      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1365      1.00000
      2      -8.7980      1.00000
      3      -6.8356      1.00000
      4      -4.0429      1.00000
      5      -0.7423      1.00000
      6       3.1124     -0.01685
      7       5.4890     -0.00000
      8       7.2257     -0.00000
      9       7.5761     -0.00000
     10       8.1024     -0.00000
     11       8.7780      0.00000
     12      10.4231      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1365      1.00000
      2      -8.7980      1.00000
      3      -6.8356      1.00000
      4      -4.0429      1.00000
      5      -0.7423      1.00000
      6       3.1124     -0.01685
      7       5.4890     -0.00000
      8       7.2257     -0.00000
      9       7.5761     -0.00000
     10       8.1024     -0.00000
     11       8.7780      0.00000
     12      10.4231      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.2875      1.00000
      3      -5.3171      1.00000
      4      -2.5168      1.00000
      5       0.7179      1.00000
      6       3.2800     -0.00083
      7       4.5114     -0.00000
      8       5.0060     -0.00000
      9       6.4591     -0.00000
     10       6.9380     -0.00000
     11       8.7010      0.00000
     12       8.9605      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.2875      1.00000
      3      -5.3171      1.00000
      4      -2.5168      1.00000
      5       0.7179      1.00000
      6       3.2800     -0.00083
      7       4.5114     -0.00000
      8       5.0060     -0.00000
      9       6.4591     -0.00000
     10       6.9380     -0.00000
     11       8.7010      0.00000
     12       8.9805      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.2875      1.00000
      3      -5.3171      1.00000
      4      -2.5168      1.00000
      5       0.7179      1.00000
      6       3.2800     -0.00083
      7       4.5114     -0.00000
      8       5.0060     -0.00000
      9       6.4591     -0.00000
     10       6.9380     -0.00000
     11       8.7010      0.00000
     12       8.9758      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5182      1.00000
      2      -5.1663      1.00000
      3      -3.2014      1.00000
      4      -0.7579      1.00000
      5      -0.2214      1.00000
      6       1.0703      1.00000
      7       2.8583      0.14780
      8       3.0711     -0.02615
      9       5.5263     -0.00000
     10       6.4936     -0.00000
     11       8.2699      0.00000
     12       8.6813      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5182      1.00000
      2      -5.1663      1.00000
      3      -3.2014      1.00000
      4      -0.7579      1.00000
      5      -0.2214      1.00000
      6       1.0703      1.00000
      7       2.8583      0.14780
      8       3.0711     -0.02615
      9       5.5263     -0.00000
     10       6.4936     -0.00000
     11       8.2699      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5182      1.00000
      2      -5.1663      1.00000
      3      -3.2014      1.00000
      4      -0.7579      1.00000
      5      -0.2214      1.00000
      6       1.0703      1.00000
      7       2.8583      0.14780
      8       3.0711     -0.02615
      9       5.5263     -0.00000
     10       6.4936     -0.00000
     11       8.2699      0.00000
     12       8.6813      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8084      1.00000
      2      -3.7793      1.00000
      3      -2.4929      1.00000
      4      -2.4456      1.00000
      5      -0.8108      1.00000
      6       0.0377      1.00000
      7       2.3590      1.00726
      8       2.6182      0.97093
      9       5.2594     -0.00000
     10       5.6532     -0.00000
     11       8.4181      0.00000
     12       8.9954      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8084      1.00000
      2      -3.7793      1.00000
      3      -2.4929      1.00000
      4      -2.4456      1.00000
      5      -0.8108      1.00000
      6       0.0377      1.00000
      7       2.3590      1.00726
      8       2.6182      0.97094
      9       5.2594     -0.00000
     10       5.6532     -0.00000
     11       8.4181      0.00000
     12       8.9926      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8084      1.00000
      2      -3.7793      1.00000
      3      -2.4929      1.00000
      4      -2.4456      1.00000
      5      -0.8108      1.00000
      6       0.0377      1.00000
      7       2.3590      1.00726
      8       2.6182      0.97093
      9       5.2594     -0.00000
     10       5.6532     -0.00000
     11       8.4181      0.00000
     12       8.9924      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4370      1.00000
      2      -9.0997      1.00000
      3      -7.1391      1.00000
      4      -4.3505      1.00000
      5      -1.0430      1.00000
      6       2.8387      0.20840
      7       5.2555     -0.00000
      8       7.2497     -0.00000
      9       7.3842     -0.00000
     10       9.9359      0.00000
     11       9.9680      0.00000
     12      10.8761      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4370      1.00000
      2      -9.0997      1.00000
      3      -7.1391      1.00000
      4      -4.3505      1.00000
      5      -1.0430      1.00000
      6       2.8387      0.20840
      7       5.2555     -0.00000
      8       7.2497     -0.00000
      9       7.3842     -0.00000
     10       9.9359      0.00000
     11       9.9680      0.00000
     12      10.8702      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4370      1.00000
      2      -9.0997      1.00000
      3      -7.1391      1.00000
      4      -4.3505      1.00000
      5      -1.0430      1.00000
      6       2.8387      0.20840
      7       5.2555     -0.00000
      8       7.2497     -0.00000
      9       7.3842     -0.00000
     10       9.9359      0.00000
     11       9.9680      0.00000
     12      10.8729      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2341      1.00000
      2      -7.8923      1.00000
      3      -5.9246      1.00000
      4      -3.1232      1.00000
      5       0.1506      1.00000
      6       3.8577     -0.00000
      7       5.6165     -0.00000
      8       6.4159     -0.00000
      9       6.9402     -0.00000
     10       8.0074     -0.00000
     11       8.3981      0.00000
     12       8.5529      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2341      1.00000
      2      -7.8923      1.00000
      3      -5.9246      1.00000
      4      -3.1232      1.00000
      5       0.1506      1.00000
      6       3.8577     -0.00000
      7       5.6165     -0.00000
      8       6.4159     -0.00000
      9       6.9402     -0.00000
     10       8.0074     -0.00000
     11       8.3981      0.00000
     12       8.5529      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2341      1.00000
      2      -7.8923      1.00000
      3      -5.9246      1.00000
      4      -3.1232      1.00000
      5       0.1506      1.00000
      6       3.8577     -0.00000
      7       5.6165     -0.00000
      8       6.4159     -0.00000
      9       6.9402     -0.00000
     10       8.0074     -0.00000
     11       8.3981      0.00000
     12       8.5529      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2341      1.00000
      2      -7.8923      1.00000
      3      -5.9246      1.00000
      4      -3.1232      1.00000
      5       0.1506      1.00000
      6       3.8577     -0.00000
      7       5.6165     -0.00000
      8       6.4159     -0.00000
      9       6.9402     -0.00000
     10       8.0074     -0.00000
     11       8.3981      0.00000
     12       8.5529      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2341      1.00000
      2      -7.8923      1.00000
      3      -5.9246      1.00000
      4      -3.1232      1.00000
      5       0.1506      1.00000
      6       3.8577     -0.00000
      7       5.6165     -0.00000
      8       6.4159     -0.00000
      9       6.9402     -0.00000
     10       8.0074     -0.00000
     11       8.3981      0.00000
     12       8.5529      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2341      1.00000
      2      -7.8923      1.00000
      3      -5.9246      1.00000
      4      -3.1232      1.00000
      5       0.1506      1.00000
      6       3.8577     -0.00000
      7       5.6165     -0.00000
      8       6.4159     -0.00000
      9       6.9402     -0.00000
     10       8.0074     -0.00000
     11       8.3981      0.00000
     12       8.5529      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0763      1.00000
      3      -4.1036      1.00000
      4      -1.3265      1.00000
      5       1.3682      1.00000
      6       2.1583      1.00008
      7       3.1395     -0.01169
      8       4.8907     -0.00000
      9       5.6131     -0.00000
     10       7.0896     -0.00000
     11       7.4602     -0.00000
     12       8.0170     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0763      1.00000
      3      -4.1036      1.00000
      4      -1.3265      1.00000
      5       1.3682      1.00000
      6       2.1583      1.00008
      7       3.1395     -0.01169
      8       4.8907     -0.00000
      9       5.6131     -0.00000
     10       7.0896     -0.00000
     11       7.4602     -0.00000
     12       8.0170     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0763      1.00000
      3      -4.1036      1.00000
      4      -1.3265      1.00000
      5       1.3682      1.00000
      6       2.1583      1.00008
      7       3.1395     -0.01169
      8       4.8907     -0.00000
      9       5.6131     -0.00000
     10       7.0896     -0.00000
     11       7.4602     -0.00000
     12       8.0170     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0763      1.00000
      3      -4.1036      1.00000
      4      -1.3265      1.00000
      5       1.3682      1.00000
      6       2.1583      1.00008
      7       3.1395     -0.01169
      8       4.8907     -0.00000
      9       5.6131     -0.00000
     10       7.0896     -0.00000
     11       7.4602     -0.00000
     12       8.0170     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0763      1.00000
      3      -4.1036      1.00000
      4      -1.3265      1.00000
      5       1.3682      1.00000
      6       2.1583      1.00008
      7       3.1395     -0.01169
      8       4.8907     -0.00000
      9       5.6131     -0.00000
     10       7.0896     -0.00000
     11       7.4602     -0.00000
     12       8.0170     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0763      1.00000
      3      -4.1036      1.00000
      4      -1.3265      1.00000
      5       1.3682      1.00000
      6       2.1583      1.00008
      7       3.1395     -0.01169
      8       4.8907     -0.00000
      9       5.6131     -0.00000
     10       7.0896     -0.00000
     11       7.4602     -0.00000
     12       8.0170     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6546      1.00000
      3      -1.9948      1.00000
      4      -1.7612      1.00000
      5      -0.6182      1.00000
      6       1.0847      1.00000
      7       1.7263      1.00000
      8       4.1112     -0.00000
      9       4.3495     -0.00000
     10       6.5847     -0.00000
     11       7.0462     -0.00000
     12       7.8154     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6546      1.00000
      3      -1.9948      1.00000
      4      -1.7612      1.00000
      5      -0.6182      1.00000
      6       1.0847      1.00000
      7       1.7263      1.00000
      8       4.1112     -0.00000
      9       4.3495     -0.00000
     10       6.5847     -0.00000
     11       7.0462     -0.00000
     12       7.8154     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6546      1.00000
      3      -1.9948      1.00000
      4      -1.7612      1.00000
      5      -0.6182      1.00000
      6       1.0847      1.00000
      7       1.7263      1.00000
      8       4.1112     -0.00000
      9       4.3495     -0.00000
     10       6.5847     -0.00000
     11       7.0462     -0.00000
     12       7.8154     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6546      1.00000
      3      -1.9948      1.00000
      4      -1.7612      1.00000
      5      -0.6182      1.00000
      6       1.0847      1.00000
      7       1.7263      1.00000
      8       4.1112     -0.00000
      9       4.3495     -0.00000
     10       6.5847     -0.00000
     11       7.0462     -0.00000
     12       7.8154     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6546      1.00000
      3      -1.9948      1.00000
      4      -1.7612      1.00000
      5      -0.6182      1.00000
      6       1.0847      1.00000
      7       1.7263      1.00000
      8       4.1112     -0.00000
      9       4.3495     -0.00000
     10       6.5847     -0.00000
     11       7.0462     -0.00000
     12       7.8154     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6546      1.00000
      3      -1.9948      1.00000
      4      -1.7612      1.00000
      5      -0.6182      1.00000
      6       1.0847      1.00000
      7       1.7263      1.00000
      8       4.1112     -0.00000
      9       4.3495     -0.00000
     10       6.5847     -0.00000
     11       7.0462     -0.00000
     12       7.8154     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7269      1.00000
      2      -6.3797      1.00000
      3      -4.4063      1.00000
      4      -1.6099      1.00000
      5       1.5670      1.00000
      6       4.0069     -0.00000
      7       4.2635     -0.00000
      8       5.2906     -0.00000
      9       5.5144     -0.00000
     10       5.9910     -0.00000
     11       7.0943     -0.00000
     12       7.3943     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7269      1.00000
      2      -6.3797      1.00000
      3      -4.4063      1.00000
      4      -1.6099      1.00000
      5       1.5670      1.00000
      6       4.0069     -0.00000
      7       4.2635     -0.00000
      8       5.2906     -0.00000
      9       5.5144     -0.00000
     10       5.9910     -0.00000
     11       7.0943     -0.00000
     12       7.3943     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7269      1.00000
      2      -6.3797      1.00000
      3      -4.4063      1.00000
      4      -1.6099      1.00000
      5       1.5670      1.00000
      6       4.0069     -0.00000
      7       4.2635     -0.00000
      8       5.2906     -0.00000
      9       5.5144     -0.00000
     10       5.9910     -0.00000
     11       7.0943     -0.00000
     12       7.3943     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2590      1.00000
      3      -2.3008      1.00000
      4       0.1106      1.00000
      5       0.6608      1.00000
      6       1.9037      1.00000
      7       3.1672     -0.00779
      8       3.6659     -0.00000
      9       4.0115     -0.00000
     10       4.8323     -0.00000
     11       6.3513     -0.00000
     12       6.8985     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2590      1.00000
      3      -2.3008      1.00000
      4       0.1106      1.00000
      5       0.6608      1.00000
      6       1.9037      1.00000
      7       3.1672     -0.00779
      8       3.6659     -0.00000
      9       4.0115     -0.00000
     10       4.8323     -0.00000
     11       6.3513     -0.00000
     12       6.8985     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2590      1.00000
      3      -2.3008      1.00000
      4       0.1106      1.00000
      5       0.6608      1.00000
      6       1.9037      1.00000
      7       3.1672     -0.00779
      8       3.6659     -0.00000
      9       4.0115     -0.00000
     10       4.8323     -0.00000
     11       6.3513     -0.00000
     12       6.8985     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2590      1.00000
      3      -2.3008      1.00000
      4       0.1106      1.00000
      5       0.6608      1.00000
      6       1.9037      1.00000
      7       3.1672     -0.00779
      8       3.6659     -0.00000
      9       4.0115     -0.00000
     10       4.8323     -0.00000
     11       6.3513     -0.00000
     12       6.8985     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2590      1.00000
      3      -2.3008      1.00000
      4       0.1106      1.00000
      5       0.6608      1.00000
      6       1.9037      1.00000
      7       3.1672     -0.00779
      8       3.6659     -0.00000
      9       4.0115     -0.00000
     10       4.8323     -0.00000
     11       6.3513     -0.00000
     12       6.8985     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2590      1.00000
      3      -2.3008      1.00000
      4       0.1106      1.00000
      5       0.6608      1.00000
      6       1.9037      1.00000
      7       3.1672     -0.00779
      8       3.6659     -0.00000
      9       4.0115     -0.00000
     10       4.8323     -0.00000
     11       6.3513     -0.00000
     12       6.8985     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9035      1.00000
      2      -2.8659      1.00000
      3      -1.5934      1.00000
      4      -1.5596      1.00000
      5       0.0487      1.00000
      6       0.9166      1.00000
      7       2.7060      0.74186
      8       2.9744     -0.02967
      9       3.8407     -0.00000
     10       4.7729     -0.00000
     11       6.1548     -0.00000
     12       6.4655     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9035      1.00000
      2      -2.8659      1.00000
      3      -1.5934      1.00000
      4      -1.5596      1.00000
      5       0.0487      1.00000
      6       0.9166      1.00000
      7       2.7060      0.74186
      8       2.9744     -0.02967
      9       3.8407     -0.00000
     10       4.7729     -0.00000
     11       6.1548     -0.00000
     12       6.4655     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9035      1.00000
      2      -2.8659      1.00000
      3      -1.5934      1.00000
      4      -1.5596      1.00000
      5       0.0487      1.00000
      6       0.9166      1.00000
      7       2.7060      0.74186
      8       2.9744     -0.02967
      9       3.8407     -0.00000
     10       4.7729     -0.00000
     11       6.1548     -0.00000
     12       6.4655     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1844      1.00000
      2      -1.8561      1.00000
      3      -0.2223      1.00000
      4      -0.1869      1.00000
      5      -0.0662      1.00000
      6       0.9796      1.00000
      7       1.2750      1.00000
      8       2.4489      1.02409
      9       3.6661     -0.00000
     10       3.8150     -0.00000
     11       5.9522     -0.00000
     12       6.1598     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1844      1.00000
      2      -1.8561      1.00000
      3      -0.2223      1.00000
      4      -0.1869      1.00000
      5      -0.0662      1.00000
      6       0.9796      1.00000
      7       1.2750      1.00000
      8       2.4489      1.02409
      9       3.6661     -0.00000
     10       3.8150     -0.00000
     11       5.9519     -0.00000
     12       6.1440     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1844      1.00000
      2      -1.8561      1.00000
      3      -0.2223      1.00000
      4      -0.1869      1.00000
      5      -0.0662      1.00000
      6       0.9796      1.00000
      7       1.2750      1.00000
      8       2.4489      1.02409
      9       3.6661     -0.00000
     10       3.8150     -0.00000
     11       5.9516     -0.00000
     12       6.1596     -0.00000
 Fermi energy:         2.7648318420

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3381      1.00000
      2     -10.0039      1.00000
      3      -8.0493      1.00000
      4      -5.2768      1.00000
      5      -1.9518      1.00000
      6       1.9591      1.00000
      7       4.4966     -0.00000
      8       6.5212     -0.00000
      9       6.6813     -0.00000
     10      10.8152      0.00000
     11      10.8533      0.00000
     12      15.5953      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0378      1.00000
      2      -9.7026      1.00000
      3      -7.7459      1.00000
      4      -4.9674      1.00000
      5      -1.6479      1.00000
      6       2.2607      1.00106
      7       4.7533     -0.00000
      8       6.7707     -0.00000
      9       6.9253     -0.00000
     10      10.9576      0.00000
     11      11.0686      0.00000
     12      11.9897      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0378      1.00000
      2      -9.7026      1.00000
      3      -7.7459      1.00000
      4      -4.9674      1.00000
      5      -1.6479      1.00000
      6       2.2607      1.00106
      7       4.7533     -0.00000
      8       6.7707     -0.00000
      9       6.9253     -0.00000
     10      10.9576      0.00000
     11      11.0686      0.00000
     12      11.9897      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0378      1.00000
      2      -9.7026      1.00000
      3      -7.7459      1.00000
      4      -4.9674      1.00000
      5      -1.6479      1.00000
      6       2.2607      1.00106
      7       4.7533     -0.00000
      8       6.7707     -0.00000
      9       6.9253     -0.00000
     10      10.9576      0.00000
     11      11.0686      0.00000
     12      11.9897      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1365      1.00000
      2      -8.7980      1.00000
      3      -6.8356      1.00000
      4      -4.0429      1.00000
      5      -0.7423      1.00000
      6       3.1124     -0.01685
      7       5.4890     -0.00000
      8       7.2257     -0.00000
      9       7.5761     -0.00000
     10       8.1024     -0.00000
     11       8.7780      0.00000
     12      10.4231      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1365      1.00000
      2      -8.7980      1.00000
      3      -6.8356      1.00000
      4      -4.0429      1.00000
      5      -0.7423      1.00000
      6       3.1124     -0.01685
      7       5.4890     -0.00000
      8       7.2257     -0.00000
      9       7.5761     -0.00000
     10       8.1024     -0.00000
     11       8.7780      0.00000
     12      10.4231      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1365      1.00000
      2      -8.7980      1.00000
      3      -6.8356      1.00000
      4      -4.0429      1.00000
      5      -0.7423      1.00000
      6       3.1124     -0.01685
      7       5.4890     -0.00000
      8       7.2257     -0.00000
      9       7.5761     -0.00000
     10       8.1024     -0.00000
     11       8.7780      0.00000
     12      10.4231      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.2875      1.00000
      3      -5.3171      1.00000
      4      -2.5168      1.00000
      5       0.7179      1.00000
      6       3.2800     -0.00083
      7       4.5114     -0.00000
      8       5.0060     -0.00000
      9       6.4591     -0.00000
     10       6.9380     -0.00000
     11       8.7010      0.00000
     12       9.0490      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.2875      1.00000
      3      -5.3171      1.00000
      4      -2.5168      1.00000
      5       0.7179      1.00000
      6       3.2800     -0.00083
      7       4.5114     -0.00000
      8       5.0060     -0.00000
      9       6.4591     -0.00000
     10       6.9380     -0.00000
     11       8.7010      0.00000
     12       9.0478      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.2875      1.00000
      3      -5.3171      1.00000
      4      -2.5168      1.00000
      5       0.7179      1.00000
      6       3.2800     -0.00083
      7       4.5114     -0.00000
      8       5.0060     -0.00000
      9       6.4591     -0.00000
     10       6.9380     -0.00000
     11       8.7010      0.00000
     12       9.0331      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5182      1.00000
      2      -5.1663      1.00000
      3      -3.2014      1.00000
      4      -0.7579      1.00000
      5      -0.2214      1.00000
      6       1.0703      1.00000
      7       2.8583      0.14780
      8       3.0711     -0.02615
      9       5.5263     -0.00000
     10       6.4936     -0.00000
     11       8.2699      0.00000
     12       8.6813      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5182      1.00000
      2      -5.1663      1.00000
      3      -3.2014      1.00000
      4      -0.7579      1.00000
      5      -0.2214      1.00000
      6       1.0703      1.00000
      7       2.8583      0.14780
      8       3.0711     -0.02615
      9       5.5263     -0.00000
     10       6.4936     -0.00000
     11       8.2699      0.00000
     12       8.6813      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5182      1.00000
      2      -5.1663      1.00000
      3      -3.2014      1.00000
      4      -0.7579      1.00000
      5      -0.2214      1.00000
      6       1.0703      1.00000
      7       2.8583      0.14780
      8       3.0711     -0.02615
      9       5.5263     -0.00000
     10       6.4936     -0.00000
     11       8.2699      0.00000
     12       8.6813      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8084      1.00000
      2      -3.7793      1.00000
      3      -2.4929      1.00000
      4      -2.4456      1.00000
      5      -0.8108      1.00000
      6       0.0377      1.00000
      7       2.3590      1.00726
      8       2.6182      0.97093
      9       5.2594     -0.00000
     10       5.6532     -0.00000
     11       8.4181      0.00000
     12       8.9924      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8084      1.00000
      2      -3.7793      1.00000
      3      -2.4929      1.00000
      4      -2.4456      1.00000
      5      -0.8108      1.00000
      6       0.0377      1.00000
      7       2.3590      1.00726
      8       2.6182      0.97093
      9       5.2594     -0.00000
     10       5.6532     -0.00000
     11       8.4181      0.00000
     12       8.9925      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8084      1.00000
      2      -3.7793      1.00000
      3      -2.4929      1.00000
      4      -2.4456      1.00000
      5      -0.8108      1.00000
      6       0.0377      1.00000
      7       2.3590      1.00726
      8       2.6182      0.97093
      9       5.2594     -0.00000
     10       5.6532     -0.00000
     11       8.4181      0.00000
     12       8.9924      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4370      1.00000
      2      -9.0997      1.00000
      3      -7.1391      1.00000
      4      -4.3505      1.00000
      5      -1.0430      1.00000
      6       2.8387      0.20840
      7       5.2555     -0.00000
      8       7.2497     -0.00000
      9       7.3842     -0.00000
     10       9.9359      0.00000
     11       9.9680      0.00000
     12      10.8608      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4370      1.00000
      2      -9.0997      1.00000
      3      -7.1391      1.00000
      4      -4.3505      1.00000
      5      -1.0430      1.00000
      6       2.8387      0.20840
      7       5.2555     -0.00000
      8       7.2497     -0.00000
      9       7.3842     -0.00000
     10       9.9359      0.00000
     11       9.9680      0.00000
     12      10.8487      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4370      1.00000
      2      -9.0997      1.00000
      3      -7.1391      1.00000
      4      -4.3505      1.00000
      5      -1.0430      1.00000
      6       2.8387      0.20840
      7       5.2555     -0.00000
      8       7.2497     -0.00000
      9       7.3842     -0.00000
     10       9.9359      0.00000
     11       9.9680      0.00000
     12      10.8563      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2341      1.00000
      2      -7.8923      1.00000
      3      -5.9246      1.00000
      4      -3.1232      1.00000
      5       0.1506      1.00000
      6       3.8577     -0.00000
      7       5.6165     -0.00000
      8       6.4159     -0.00000
      9       6.9402     -0.00000
     10       8.0074     -0.00000
     11       8.3981      0.00000
     12       8.5529      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2341      1.00000
      2      -7.8923      1.00000
      3      -5.9246      1.00000
      4      -3.1232      1.00000
      5       0.1506      1.00000
      6       3.8577     -0.00000
      7       5.6165     -0.00000
      8       6.4159     -0.00000
      9       6.9402     -0.00000
     10       8.0074     -0.00000
     11       8.3981      0.00000
     12       8.5529      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2341      1.00000
      2      -7.8923      1.00000
      3      -5.9246      1.00000
      4      -3.1232      1.00000
      5       0.1506      1.00000
      6       3.8577     -0.00000
      7       5.6165     -0.00000
      8       6.4159     -0.00000
      9       6.9402     -0.00000
     10       8.0074     -0.00000
     11       8.3981      0.00000
     12       8.5529      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2341      1.00000
      2      -7.8923      1.00000
      3      -5.9246      1.00000
      4      -3.1232      1.00000
      5       0.1506      1.00000
      6       3.8577     -0.00000
      7       5.6165     -0.00000
      8       6.4159     -0.00000
      9       6.9402     -0.00000
     10       8.0074     -0.00000
     11       8.3981      0.00000
     12       8.5529      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2341      1.00000
      2      -7.8923      1.00000
      3      -5.9246      1.00000
      4      -3.1232      1.00000
      5       0.1506      1.00000
      6       3.8577     -0.00000
      7       5.6165     -0.00000
      8       6.4159     -0.00000
      9       6.9402     -0.00000
     10       8.0074     -0.00000
     11       8.3981      0.00000
     12       8.5529      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2341      1.00000
      2      -7.8923      1.00000
      3      -5.9246      1.00000
      4      -3.1232      1.00000
      5       0.1506      1.00000
      6       3.8577     -0.00000
      7       5.6165     -0.00000
      8       6.4159     -0.00000
      9       6.9402     -0.00000
     10       8.0074     -0.00000
     11       8.3981      0.00000
     12       8.5529      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0763      1.00000
      3      -4.1036      1.00000
      4      -1.3265      1.00000
      5       1.3682      1.00000
      6       2.1583      1.00008
      7       3.1395     -0.01169
      8       4.8907     -0.00000
      9       5.6131     -0.00000
     10       7.0896     -0.00000
     11       7.4602     -0.00000
     12       8.0170     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0763      1.00000
      3      -4.1036      1.00000
      4      -1.3265      1.00000
      5       1.3682      1.00000
      6       2.1583      1.00008
      7       3.1395     -0.01169
      8       4.8907     -0.00000
      9       5.6131     -0.00000
     10       7.0896     -0.00000
     11       7.4602     -0.00000
     12       8.0170     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0763      1.00000
      3      -4.1036      1.00000
      4      -1.3265      1.00000
      5       1.3682      1.00000
      6       2.1583      1.00008
      7       3.1395     -0.01169
      8       4.8907     -0.00000
      9       5.6131     -0.00000
     10       7.0896     -0.00000
     11       7.4602     -0.00000
     12       8.0170     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0763      1.00000
      3      -4.1036      1.00000
      4      -1.3265      1.00000
      5       1.3682      1.00000
      6       2.1583      1.00008
      7       3.1395     -0.01169
      8       4.8907     -0.00000
      9       5.6131     -0.00000
     10       7.0896     -0.00000
     11       7.4602     -0.00000
     12       8.0170     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0763      1.00000
      3      -4.1036      1.00000
      4      -1.3265      1.00000
      5       1.3682      1.00000
      6       2.1583      1.00008
      7       3.1395     -0.01169
      8       4.8907     -0.00000
      9       5.6131     -0.00000
     10       7.0896     -0.00000
     11       7.4602     -0.00000
     12       8.0170     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0763      1.00000
      3      -4.1036      1.00000
      4      -1.3265      1.00000
      5       1.3682      1.00000
      6       2.1583      1.00008
      7       3.1395     -0.01169
      8       4.8907     -0.00000
      9       5.6131     -0.00000
     10       7.0896     -0.00000
     11       7.4602     -0.00000
     12       8.0170     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6546      1.00000
      3      -1.9948      1.00000
      4      -1.7612      1.00000
      5      -0.6182      1.00000
      6       1.0847      1.00000
      7       1.7263      1.00000
      8       4.1112     -0.00000
      9       4.3495     -0.00000
     10       6.5847     -0.00000
     11       7.0462     -0.00000
     12       7.8154     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6546      1.00000
      3      -1.9948      1.00000
      4      -1.7612      1.00000
      5      -0.6182      1.00000
      6       1.0847      1.00000
      7       1.7263      1.00000
      8       4.1112     -0.00000
      9       4.3495     -0.00000
     10       6.5847     -0.00000
     11       7.0462     -0.00000
     12       7.8154     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6546      1.00000
      3      -1.9948      1.00000
      4      -1.7612      1.00000
      5      -0.6182      1.00000
      6       1.0847      1.00000
      7       1.7263      1.00000
      8       4.1112     -0.00000
      9       4.3495     -0.00000
     10       6.5847     -0.00000
     11       7.0462     -0.00000
     12       7.8154     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6546      1.00000
      3      -1.9948      1.00000
      4      -1.7612      1.00000
      5      -0.6182      1.00000
      6       1.0847      1.00000
      7       1.7263      1.00000
      8       4.1112     -0.00000
      9       4.3495     -0.00000
     10       6.5847     -0.00000
     11       7.0462     -0.00000
     12       7.8154     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6546      1.00000
      3      -1.9948      1.00000
      4      -1.7612      1.00000
      5      -0.6182      1.00000
      6       1.0847      1.00000
      7       1.7263      1.00000
      8       4.1112     -0.00000
      9       4.3495     -0.00000
     10       6.5847     -0.00000
     11       7.0462     -0.00000
     12       7.8154     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6546      1.00000
      3      -1.9948      1.00000
      4      -1.7612      1.00000
      5      -0.6182      1.00000
      6       1.0847      1.00000
      7       1.7263      1.00000
      8       4.1112     -0.00000
      9       4.3495     -0.00000
     10       6.5847     -0.00000
     11       7.0462     -0.00000
     12       7.8154     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7269      1.00000
      2      -6.3797      1.00000
      3      -4.4063      1.00000
      4      -1.6099      1.00000
      5       1.5670      1.00000
      6       4.0069     -0.00000
      7       4.2635     -0.00000
      8       5.2906     -0.00000
      9       5.5144     -0.00000
     10       5.9910     -0.00000
     11       7.0943     -0.00000
     12       7.3943     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7269      1.00000
      2      -6.3797      1.00000
      3      -4.4063      1.00000
      4      -1.6099      1.00000
      5       1.5670      1.00000
      6       4.0069     -0.00000
      7       4.2635     -0.00000
      8       5.2906     -0.00000
      9       5.5144     -0.00000
     10       5.9910     -0.00000
     11       7.0943     -0.00000
     12       7.3943     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7269      1.00000
      2      -6.3797      1.00000
      3      -4.4063      1.00000
      4      -1.6099      1.00000
      5       1.5670      1.00000
      6       4.0069     -0.00000
      7       4.2635     -0.00000
      8       5.2906     -0.00000
      9       5.5144     -0.00000
     10       5.9910     -0.00000
     11       7.0943     -0.00000
     12       7.3943     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2590      1.00000
      3      -2.3008      1.00000
      4       0.1106      1.00000
      5       0.6608      1.00000
      6       1.9037      1.00000
      7       3.1672     -0.00779
      8       3.6659     -0.00000
      9       4.0115     -0.00000
     10       4.8323     -0.00000
     11       6.3513     -0.00000
     12       6.8985     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2590      1.00000
      3      -2.3008      1.00000
      4       0.1106      1.00000
      5       0.6608      1.00000
      6       1.9037      1.00000
      7       3.1672     -0.00779
      8       3.6659     -0.00000
      9       4.0115     -0.00000
     10       4.8323     -0.00000
     11       6.3513     -0.00000
     12       6.8985     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2590      1.00000
      3      -2.3008      1.00000
      4       0.1106      1.00000
      5       0.6608      1.00000
      6       1.9037      1.00000
      7       3.1672     -0.00779
      8       3.6659     -0.00000
      9       4.0115     -0.00000
     10       4.8323     -0.00000
     11       6.3513     -0.00000
     12       6.8985     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2590      1.00000
      3      -2.3008      1.00000
      4       0.1106      1.00000
      5       0.6608      1.00000
      6       1.9037      1.00000
      7       3.1672     -0.00779
      8       3.6659     -0.00000
      9       4.0115     -0.00000
     10       4.8323     -0.00000
     11       6.3513     -0.00000
     12       6.8985     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2590      1.00000
      3      -2.3008      1.00000
      4       0.1106      1.00000
      5       0.6608      1.00000
      6       1.9037      1.00000
      7       3.1672     -0.00779
      8       3.6659     -0.00000
      9       4.0115     -0.00000
     10       4.8323     -0.00000
     11       6.3513     -0.00000
     12       6.8985     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2590      1.00000
      3      -2.3008      1.00000
      4       0.1106      1.00000
      5       0.6608      1.00000
      6       1.9037      1.00000
      7       3.1672     -0.00779
      8       3.6659     -0.00000
      9       4.0115     -0.00000
     10       4.8323     -0.00000
     11       6.3513     -0.00000
     12       6.8985     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9035      1.00000
      2      -2.8659      1.00000
      3      -1.5934      1.00000
      4      -1.5596      1.00000
      5       0.0487      1.00000
      6       0.9166      1.00000
      7       2.7060      0.74186
      8       2.9744     -0.02967
      9       3.8407     -0.00000
     10       4.7729     -0.00000
     11       6.1548     -0.00000
     12       6.4655     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9035      1.00000
      2      -2.8659      1.00000
      3      -1.5934      1.00000
      4      -1.5596      1.00000
      5       0.0487      1.00000
      6       0.9166      1.00000
      7       2.7060      0.74186
      8       2.9744     -0.02967
      9       3.8407     -0.00000
     10       4.7729     -0.00000
     11       6.1548     -0.00000
     12       6.4655     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9035      1.00000
      2      -2.8659      1.00000
      3      -1.5934      1.00000
      4      -1.5596      1.00000
      5       0.0487      1.00000
      6       0.9166      1.00000
      7       2.7060      0.74185
      8       2.9744     -0.02967
      9       3.8407     -0.00000
     10       4.7729     -0.00000
     11       6.1548     -0.00000
     12       6.4655     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1844      1.00000
      2      -1.8561      1.00000
      3      -0.2223      1.00000
      4      -0.1869      1.00000
      5      -0.0662      1.00000
      6       0.9796      1.00000
      7       1.2750      1.00000
      8       2.4489      1.02409
      9       3.6661     -0.00000
     10       3.8150     -0.00000
     11       5.9520     -0.00000
     12       6.1623     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1844      1.00000
      2      -1.8561      1.00000
      3      -0.2223      1.00000
      4      -0.1869      1.00000
      5      -0.0662      1.00000
      6       0.9796      1.00000
      7       1.2750      1.00000
      8       2.4489      1.02409
      9       3.6661     -0.00000
     10       3.8150     -0.00000
     11       5.9519     -0.00000
     12       6.1636     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1844      1.00000
      2      -1.8561      1.00000
      3      -0.2223      1.00000
      4      -0.1869      1.00000
      5      -0.0662      1.00000
      6       0.9796      1.00000
      7       1.2750      1.00000
      8       2.4489      1.02409
      9       3.6661     -0.00000
     10       3.8150     -0.00000
     11       5.9519     -0.00000
     12       6.1644     -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
  8.085  13.803  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.803  23.557  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.803  23.557  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.402 -62.169  -0.000  -0.129  -0.000   0.000  -0.014   0.000
-62.169  33.205   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
 -0.129   0.060  -0.000   1.662   0.000   0.000  -0.255  -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  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.6911: real time    114.5786
    FORNL :  cpu time      0.3446: real time      0.3496
    FORCOR:  cpu time      1.8839: real time      1.8953
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.202E-05 0.446E-06 0.155E+03   0.408E-13 0.246E-13 -.154E+03   0.164E-05 -.467E-06 -.112E+01
   -.334E-05 -.385E-06 0.509E+02   -.140E-12 -.832E-13 -.513E+02   0.412E-05 0.271E-06 0.512E+00
   -.970E-06 0.588E-07 -.527E+02   0.142E-12 0.863E-13 0.529E+02   0.993E-06 -.194E-06 -.226E+00
   0.126E-05 -.940E-07 -.153E+03   -.424E-13 -.228E-13 0.153E+03   -.124E-05 0.801E-07 0.823E+00
 -----------------------------------------------------------------------------------------------
   -.264E-05 0.156E-05 -.120E-01   0.721E-15 0.484E-14 0.000E+00   0.551E-05 -.310E-06 -.104E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.156398
      1.42873      0.82488      2.33311         0.000001     -0.000000      0.141606
      2.85746      1.64976      4.65613         0.000000      0.000000      0.001651
      0.00000      0.00000      7.05328        -0.000001     -0.000000      0.013140
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000001     -0.022141


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97647027 eV

  energy  without entropy=      -10.97724096  energy(sigma->0) =      -10.97672717
 
 d Force = 0.4078745E-05[ 0.384E-05, 0.431E-05]  d Energy = 0.3640525E-05 0.438E-06
 d Force = 0.5455499E-01[ 0.546E-01, 0.546E-01]  d Ewald  = 0.5455499E-01-0.142E-10


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


    POTLOK:  cpu time      1.8798: real time      1.8911


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.846E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0579
 eigenvalue spectrum of G is  0.0579


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


    WAVPRE:  cpu time      0.0054: real time      0.0576
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0340: real time      0.0342
    POTLOK:  cpu time      1.8795: real time      1.8925
    EDDIAG:  cpu time    154.3863: real time    155.7916
    CHARGE:  cpu time      0.1528: real time      0.1547
 writing wavefunctions
     LOOP+:  cpu time   1678.9146: real time   1694.1149


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


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2289: real time      1.2343
    TRIAL :  cpu time    154.2302: real time    155.6237
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.2638: real time    157.6708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5510551E-03  (-0.1731392E-02)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020565 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.78859876
  -Hartree energ DENC   =      -501.14864177
  -exchange      EXHF   =        26.42484080
  -V(xc)+E(xc)   XCENC  =       -66.91320381
  PAW double counting   =     81896.31314879   -81815.54578777
  entropy T*S    EENTRO =         0.00077240
  eigenvalues    EBANDS =       -34.80503114
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97591586 eV

  energy without entropy =      -10.97668826  energy(sigma->0) =      -10.97617333
  exchange ACFDT corr.  =        -0.00156912  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2338: real time      1.2393
    TRIAL :  cpu time    154.0220: real time    155.4245
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1546: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    156.0555: real time    157.4709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3844929E-03  (-0.4302606E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020564 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.78859876
  -Hartree energ DENC   =      -501.14824551
  -exchange      EXHF   =        26.42506319
  -V(xc)+E(xc)   XCENC  =       -66.91315445
  PAW double counting   =     81895.21679346   -81814.44943877
  entropy T*S    EENTRO =         0.00076553
  eigenvalues    EBANDS =       -34.80612259
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97630036 eV

  energy without entropy =      -10.97706588  energy(sigma->0) =      -10.97655553
  exchange ACFDT corr.  =        -0.00154514  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2311: real time      1.2368
    TRIAL :  cpu time    154.2383: real time    155.6351
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.2696: real time    157.6794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3945554E-04  (-0.4445696E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020569 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.78859876
  -Hartree energ DENC   =      -501.13544618
  -exchange      EXHF   =        26.42495357
  -V(xc)+E(xc)   XCENC  =       -66.91319111
  PAW double counting   =     81895.74861679   -81814.98125936
  entropy T*S    EENTRO =         0.00073891
  eigenvalues    EBANDS =       -34.81881098
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97633981 eV

  energy without entropy =      -10.97707872  energy(sigma->0) =      -10.97658611
  exchange ACFDT corr.  =        -0.00154881  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6490
    SETDIJ:  cpu time      1.2318: real time      1.2373
    TRIAL :  cpu time    154.2411: real time    155.6276
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.2735: real time    157.6729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8362983E-04  (-0.2263045E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020569 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.78859876
  -Hartree energ DENC   =      -501.12748862
  -exchange      EXHF   =        26.42475469
  -V(xc)+E(xc)   XCENC  =       -66.91324561
  PAW double counting   =     81896.77450232   -81816.00714825
  entropy T*S    EENTRO =         0.00074450
  eigenvalues    EBANDS =       -34.82656879
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642344 eV

  energy without entropy =      -10.97716794  energy(sigma->0) =      -10.97667161
  exchange ACFDT corr.  =        -0.00156294  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2324: real time      1.2379
    TRIAL :  cpu time    154.4488: real time    155.8320
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.4821: real time    157.8781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2008832E-04  (-0.1136397E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020567 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.78859876
  -Hartree energ DENC   =      -501.13514376
  -exchange      EXHF   =        26.42479933
  -V(xc)+E(xc)   XCENC  =       -66.91323216
  PAW double counting   =     81896.76080236   -81815.99345751
  entropy T*S    EENTRO =         0.00076035
  eigenvalues    EBANDS =       -34.81898820
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644353 eV

  energy without entropy =      -10.97720388  energy(sigma->0) =      -10.97669698
  exchange ACFDT corr.  =        -0.00156000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6488
    SETDIJ:  cpu time      1.2327: real time      1.2383
    TRIAL :  cpu time    154.2322: real time    155.6381
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1542: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    156.2649: real time    157.6837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1801075E-04  (-0.9164319E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020567 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.78859876
  -Hartree energ DENC   =      -501.14317549
  -exchange      EXHF   =        26.42491266
  -V(xc)+E(xc)   XCENC  =       -66.91320089
  PAW double counting   =     81896.44684536   -81815.67948698
  entropy T*S    EENTRO =         0.00075790
  eigenvalues    EBANDS =       -34.81114847
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646154 eV

  energy without entropy =      -10.97721944  energy(sigma->0) =      -10.97671417
  exchange ACFDT corr.  =        -0.00155163  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6484
    SETDIJ:  cpu time      1.2321: real time      1.2376
    TRIAL :  cpu time    154.3086: real time    155.7151
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1546: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.3402: real time    157.7602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7836948E-05  (-0.2919801E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020568 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.78859876
  -Hartree energ DENC   =      -501.14101614
  -exchange      EXHF   =        26.42489838
  -V(xc)+E(xc)   XCENC  =       -66.91320486
  PAW double counting   =     81896.85923543   -81816.09188860
  entropy T*S    EENTRO =         0.00074921
  eigenvalues    EBANDS =       -34.81328342
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646938 eV

  energy without entropy =      -10.97721858  energy(sigma->0) =      -10.97671911
  exchange ACFDT corr.  =        -0.00155294  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2310: real time      1.2368
    TRIAL :  cpu time    154.5232: real time    155.9290
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.0376: real time    155.4502
    CHARGE:  cpu time      0.1552: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    310.5931: real time    313.4246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3668305E-05  (-0.3350730E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020567 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.78859876
  -Hartree energ DENC   =      -501.13598550
  -exchange      EXHF   =        26.42484432
  -V(xc)+E(xc)   XCENC  =       -66.91322136
  PAW double counting   =     81897.44118763   -81816.67384120
  entropy T*S    EENTRO =         0.00074992
  eigenvalues    EBANDS =       -34.81823298
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647305 eV

  energy without entropy =      -10.97722296  energy(sigma->0) =      -10.97672302
  exchange ACFDT corr.  =        -0.00155756  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0493


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4825       2 -70.3948       3 -70.3960       4 -70.4845
 
 
 
 E-fermi :   2.7647     XC(G=0):  -4.7905     alpha+bet : -8.1680

 Fermi energy:         2.7647393524

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3397      1.00000
      2     -10.0030      1.00000
      3      -8.0483      1.00000
      4      -5.2776      1.00000
      5      -1.9521      1.00000
      6       1.9590      1.00000
      7       4.4964     -0.00000
      8       6.5213     -0.00000
      9       6.6811     -0.00000
     10      10.8147      0.00000
     11      10.8537      0.00000
     12      15.5661      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0394      1.00000
      2      -9.7017      1.00000
      3      -7.7450      1.00000
      4      -4.9682      1.00000
      5      -1.6482      1.00000
      6       2.2606      1.00105
      7       4.7531     -0.00000
      8       6.7708     -0.00000
      9       6.9252     -0.00000
     10      10.9572      0.00000
     11      11.0687      0.00000
     12      11.9882      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0394      1.00000
      2      -9.7017      1.00000
      3      -7.7450      1.00000
      4      -4.9682      1.00000
      5      -1.6482      1.00000
      6       2.2606      1.00105
      7       4.7531     -0.00000
      8       6.7708     -0.00000
      9       6.9252     -0.00000
     10      10.9572      0.00000
     11      11.0687      0.00000
     12      11.9882      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0394      1.00000
      2      -9.7017      1.00000
      3      -7.7450      1.00000
      4      -4.9682      1.00000
      5      -1.6482      1.00000
      6       2.2606      1.00105
      7       4.7531     -0.00000
      8       6.7708     -0.00000
      9       6.9252     -0.00000
     10      10.9572      0.00000
     11      11.0687      0.00000
     12      11.9882      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1380      1.00000
      2      -8.7971      1.00000
      3      -6.8346      1.00000
      4      -4.0436      1.00000
      5      -0.7426      1.00000
      6       3.1124     -0.01694
      7       5.4888     -0.00000
      8       7.2250     -0.00000
      9       7.5760     -0.00000
     10       8.1013     -0.00000
     11       8.7792      0.00000
     12      10.4241      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1380      1.00000
      2      -8.7971      1.00000
      3      -6.8346      1.00000
      4      -4.0436      1.00000
      5      -0.7426      1.00000
      6       3.1124     -0.01694
      7       5.4888     -0.00000
      8       7.2250     -0.00000
      9       7.5760     -0.00000
     10       8.1013     -0.00000
     11       8.7792      0.00000
     12      10.4241      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1380      1.00000
      2      -8.7971      1.00000
      3      -6.8346      1.00000
      4      -4.0436      1.00000
      5      -0.7426      1.00000
      6       3.1124     -0.01694
      7       5.4888     -0.00000
      8       7.2250     -0.00000
      9       7.5760     -0.00000
     10       8.1013     -0.00000
     11       8.7792      0.00000
     12      10.4241      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6335      1.00000
      2      -7.2865      1.00000
      3      -5.3161      1.00000
      4      -2.5175      1.00000
      5       0.7176      1.00000
      6       3.2786     -0.00083
      7       4.5113     -0.00000
      8       5.0070     -0.00000
      9       6.4600     -0.00000
     10       6.9380     -0.00000
     11       8.7007      0.00000
     12       8.9597      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6335      1.00000
      2      -7.2865      1.00000
      3      -5.3161      1.00000
      4      -2.5175      1.00000
      5       0.7176      1.00000
      6       3.2786     -0.00083
      7       4.5113     -0.00000
      8       5.0070     -0.00000
      9       6.4600     -0.00000
     10       6.9380     -0.00000
     11       8.7007      0.00000
     12       8.9781      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6335      1.00000
      2      -7.2865      1.00000
      3      -5.3161      1.00000
      4      -2.5175      1.00000
      5       0.7176      1.00000
      6       3.2786     -0.00083
      7       4.5113     -0.00000
      8       5.0070     -0.00000
      9       6.4600     -0.00000
     10       6.9380     -0.00000
     11       8.7007      0.00000
     12       8.9738      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5198      1.00000
      2      -5.1653      1.00000
      3      -3.2004      1.00000
      4      -0.7593      1.00000
      5      -0.2218      1.00000
      6       1.0709      1.00000
      7       2.8586      0.14757
      8       3.0715     -0.02614
      9       5.5258     -0.00000
     10       6.4935     -0.00000
     11       8.2696      0.00000
     12       8.6811      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5198      1.00000
      2      -5.1653      1.00000
      3      -3.2004      1.00000
      4      -0.7593      1.00000
      5      -0.2218      1.00000
      6       1.0709      1.00000
      7       2.8586      0.14758
      8       3.0716     -0.02614
      9       5.5258     -0.00000
     10       6.4935     -0.00000
     11       8.2696      0.00000
     12       8.6812      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5198      1.00000
      2      -5.1653      1.00000
      3      -3.2004      1.00000
      4      -0.7593      1.00000
      5      -0.2218      1.00000
      6       1.0709      1.00000
      7       2.8586      0.14757
      8       3.0715     -0.02614
      9       5.5258     -0.00000
     10       6.4935     -0.00000
     11       8.2696      0.00000
     12       8.6811      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8102      1.00000
      2      -3.7808      1.00000
      3      -2.4948      1.00000
      4      -2.4417      1.00000
      5      -0.8096      1.00000
      6       0.0385      1.00000
      7       2.3585      1.00725
      8       2.6176      0.97122
      9       5.2594     -0.00000
     10       5.6526     -0.00000
     11       8.4182      0.00000
     12       8.9941      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8102      1.00000
      2      -3.7808      1.00000
      3      -2.4948      1.00000
      4      -2.4417      1.00000
      5      -0.8096      1.00000
      6       0.0385      1.00000
      7       2.3585      1.00725
      8       2.6176      0.97122
      9       5.2594     -0.00000
     10       5.6526     -0.00000
     11       8.4182      0.00000
     12       8.9926      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8102      1.00000
      2      -3.7808      1.00000
      3      -2.4948      1.00000
      4      -2.4417      1.00000
      5      -0.8096      1.00000
      6       0.0385      1.00000
      7       2.3585      1.00725
      8       2.6176      0.97122
      9       5.2594     -0.00000
     10       5.6526     -0.00000
     11       8.4182      0.00000
     12       8.9925      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4386      1.00000
      2      -9.0988      1.00000
      3      -7.1381      1.00000
      4      -4.3512      1.00000
      5      -1.0433      1.00000
      6       2.8387      0.20988
      7       5.2554     -0.00000
      8       7.2498     -0.00000
      9       7.3840     -0.00000
     10       9.9319      0.00000
     11       9.9687      0.00000
     12      10.8735      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4386      1.00000
      2      -9.0988      1.00000
      3      -7.1381      1.00000
      4      -4.3512      1.00000
      5      -1.0433      1.00000
      6       2.8387      0.20988
      7       5.2554     -0.00000
      8       7.2498     -0.00000
      9       7.3840     -0.00000
     10       9.9319      0.00000
     11       9.9686      0.00000
     12      10.8720      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4386      1.00000
      2      -9.0988      1.00000
      3      -7.1381      1.00000
      4      -4.3512      1.00000
      5      -1.0433      1.00000
      6       2.8387      0.20988
      7       5.2554     -0.00000
      8       7.2498     -0.00000
      9       7.3840     -0.00000
     10       9.9319      0.00000
     11       9.9686      0.00000
     12      10.8752      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2357      1.00000
      2      -7.8913      1.00000
      3      -5.9236      1.00000
      4      -3.1239      1.00000
      5       0.1503      1.00000
      6       3.8576     -0.00000
      7       5.6152     -0.00000
      8       6.4154     -0.00000
      9       6.9413     -0.00000
     10       8.0064     -0.00000
     11       8.3984      0.00000
     12       8.5531      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2357      1.00000
      2      -7.8913      1.00000
      3      -5.9236      1.00000
      4      -3.1239      1.00000
      5       0.1503      1.00000
      6       3.8576     -0.00000
      7       5.6152     -0.00000
      8       6.4154     -0.00000
      9       6.9413     -0.00000
     10       8.0064     -0.00000
     11       8.3984      0.00000
     12       8.5531      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2357      1.00000
      2      -7.8913      1.00000
      3      -5.9236      1.00000
      4      -3.1239      1.00000
      5       0.1503      1.00000
      6       3.8576     -0.00000
      7       5.6152     -0.00000
      8       6.4154     -0.00000
      9       6.9413     -0.00000
     10       8.0064     -0.00000
     11       8.3984      0.00000
     12       8.5531      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2357      1.00000
      2      -7.8913      1.00000
      3      -5.9236      1.00000
      4      -3.1239      1.00000
      5       0.1503      1.00000
      6       3.8576     -0.00000
      7       5.6152     -0.00000
      8       6.4154     -0.00000
      9       6.9413     -0.00000
     10       8.0064     -0.00000
     11       8.3984      0.00000
     12       8.5531      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2357      1.00000
      2      -7.8913      1.00000
      3      -5.9236      1.00000
      4      -3.1239      1.00000
      5       0.1503      1.00000
      6       3.8576     -0.00000
      7       5.6152     -0.00000
      8       6.4154     -0.00000
      9       6.9413     -0.00000
     10       8.0064     -0.00000
     11       8.3984      0.00000
     12       8.5531      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2357      1.00000
      2      -7.8913      1.00000
      3      -5.9236      1.00000
      4      -3.1239      1.00000
      5       0.1503      1.00000
      6       3.8576     -0.00000
      7       5.6152     -0.00000
      8       6.4154     -0.00000
      9       6.9413     -0.00000
     10       8.0064     -0.00000
     11       8.3984      0.00000
     12       8.5531      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4266      1.00000
      2      -6.0754      1.00000
      3      -4.1027      1.00000
      4      -1.3272      1.00000
      5       1.3673      1.00000
      6       2.1574      1.00008
      7       3.1403     -0.01169
      8       4.8918     -0.00000
      9       5.6131     -0.00000
     10       7.0883     -0.00000
     11       7.4599     -0.00000
     12       8.0167     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4266      1.00000
      2      -6.0754      1.00000
      3      -4.1027      1.00000
      4      -1.3272      1.00000
      5       1.3673      1.00000
      6       2.1574      1.00008
      7       3.1403     -0.01169
      8       4.8918     -0.00000
      9       5.6131     -0.00000
     10       7.0883     -0.00000
     11       7.4599     -0.00000
     12       8.0167     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4266      1.00000
      2      -6.0754      1.00000
      3      -4.1027      1.00000
      4      -1.3272      1.00000
      5       1.3673      1.00000
      6       2.1574      1.00008
      7       3.1403     -0.01169
      8       4.8918     -0.00000
      9       5.6131     -0.00000
     10       7.0883     -0.00000
     11       7.4599     -0.00000
     12       8.0167     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4266      1.00000
      2      -6.0754      1.00000
      3      -4.1027      1.00000
      4      -1.3272      1.00000
      5       1.3673      1.00000
      6       2.1574      1.00008
      7       3.1403     -0.01169
      8       4.8918     -0.00000
      9       5.6131     -0.00000
     10       7.0883     -0.00000
     11       7.4599     -0.00000
     12       8.0167     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4266      1.00000
      2      -6.0754      1.00000
      3      -4.1027      1.00000
      4      -1.3272      1.00000
      5       1.3673      1.00000
      6       2.1574      1.00008
      7       3.1403     -0.01169
      8       4.8918     -0.00000
      9       5.6131     -0.00000
     10       7.0883     -0.00000
     11       7.4599     -0.00000
     12       8.0167     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4266      1.00000
      2      -6.0754      1.00000
      3      -4.1027      1.00000
      4      -1.3272      1.00000
      5       1.3673      1.00000
      6       2.1574      1.00008
      7       3.1403     -0.01169
      8       4.8918     -0.00000
      9       5.6131     -0.00000
     10       7.0883     -0.00000
     11       7.4599     -0.00000
     12       8.0167     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0053      1.00000
      2      -3.6536      1.00000
      3      -1.9970      1.00000
      4      -1.7595      1.00000
      5      -0.6173      1.00000
      6       1.0847      1.00000
      7       1.7266      1.00000
      8       4.1107     -0.00000
      9       4.3492     -0.00000
     10       6.5835     -0.00000
     11       7.0459     -0.00000
     12       7.8151     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0053      1.00000
      2      -3.6536      1.00000
      3      -1.9970      1.00000
      4      -1.7595      1.00000
      5      -0.6173      1.00000
      6       1.0847      1.00000
      7       1.7266      1.00000
      8       4.1107     -0.00000
      9       4.3492     -0.00000
     10       6.5835     -0.00000
     11       7.0459     -0.00000
     12       7.8151     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0053      1.00000
      2      -3.6536      1.00000
      3      -1.9970      1.00000
      4      -1.7595      1.00000
      5      -0.6173      1.00000
      6       1.0847      1.00000
      7       1.7266      1.00000
      8       4.1107     -0.00000
      9       4.3492     -0.00000
     10       6.5835     -0.00000
     11       7.0459     -0.00000
     12       7.8151     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0053      1.00000
      2      -3.6536      1.00000
      3      -1.9970      1.00000
      4      -1.7595      1.00000
      5      -0.6173      1.00000
      6       1.0847      1.00000
      7       1.7266      1.00000
      8       4.1107     -0.00000
      9       4.3492     -0.00000
     10       6.5835     -0.00000
     11       7.0459     -0.00000
     12       7.8151     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0053      1.00000
      2      -3.6536      1.00000
      3      -1.9970      1.00000
      4      -1.7595      1.00000
      5      -0.6173      1.00000
      6       1.0847      1.00000
      7       1.7266      1.00000
      8       4.1107     -0.00000
      9       4.3492     -0.00000
     10       6.5835     -0.00000
     11       7.0459     -0.00000
     12       7.8151     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0053      1.00000
      2      -3.6536      1.00000
      3      -1.9970      1.00000
      4      -1.7595      1.00000
      5      -0.6173      1.00000
      6       1.0847      1.00000
      7       1.7266      1.00000
      8       4.1107     -0.00000
      9       4.3492     -0.00000
     10       6.5835     -0.00000
     11       7.0459     -0.00000
     12       7.8151     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7285      1.00000
      2      -6.3788      1.00000
      3      -4.4053      1.00000
      4      -1.6106      1.00000
      5       1.5667      1.00000
      6       4.0058     -0.00000
      7       4.2616     -0.00000
      8       5.2918     -0.00000
      9       5.5134     -0.00000
     10       5.9931     -0.00000
     11       7.0952     -0.00000
     12       7.3947     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7285      1.00000
      2      -6.3788      1.00000
      3      -4.4053      1.00000
      4      -1.6106      1.00000
      5       1.5667      1.00000
      6       4.0058     -0.00000
      7       4.2616     -0.00000
      8       5.2918     -0.00000
      9       5.5134     -0.00000
     10       5.9931     -0.00000
     11       7.0952     -0.00000
     12       7.3947     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7285      1.00000
      2      -6.3788      1.00000
      3      -4.4053      1.00000
      4      -1.6106      1.00000
      5       1.5667      1.00000
      6       4.0058     -0.00000
      7       4.2616     -0.00000
      8       5.2918     -0.00000
      9       5.5134     -0.00000
     10       5.9931     -0.00000
     11       7.0952     -0.00000
     12       7.3947     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6105      1.00000
      2      -4.2581      1.00000
      3      -2.2998      1.00000
      4       0.1092      1.00000
      5       0.6603      1.00000
      6       1.9044      1.00000
      7       3.1656     -0.00775
      8       3.6676     -0.00000
      9       4.0110     -0.00000
     10       4.8329     -0.00000
     11       6.3515     -0.00000
     12       6.8990     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6105      1.00000
      2      -4.2581      1.00000
      3      -2.2998      1.00000
      4       0.1092      1.00000
      5       0.6603      1.00000
      6       1.9044      1.00000
      7       3.1656     -0.00775
      8       3.6676     -0.00000
      9       4.0110     -0.00000
     10       4.8329     -0.00000
     11       6.3515     -0.00000
     12       6.8990     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6105      1.00000
      2      -4.2581      1.00000
      3      -2.2998      1.00000
      4       0.1092      1.00000
      5       0.6603      1.00000
      6       1.9044      1.00000
      7       3.1656     -0.00775
      8       3.6676     -0.00000
      9       4.0110     -0.00000
     10       4.8329     -0.00000
     11       6.3515     -0.00000
     12       6.8990     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6105      1.00000
      2      -4.2581      1.00000
      3      -2.2998      1.00000
      4       0.1092      1.00000
      5       0.6603      1.00000
      6       1.9044      1.00000
      7       3.1656     -0.00775
      8       3.6676     -0.00000
      9       4.0110     -0.00000
     10       4.8329     -0.00000
     11       6.3515     -0.00000
     12       6.8990     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6105      1.00000
      2      -4.2581      1.00000
      3      -2.2998      1.00000
      4       0.1092      1.00000
      5       0.6603      1.00000
      6       1.9044      1.00000
      7       3.1656     -0.00775
      8       3.6676     -0.00000
      9       4.0110     -0.00000
     10       4.8329     -0.00000
     11       6.3515     -0.00000
     12       6.8990     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6105      1.00000
      2      -4.2581      1.00000
      3      -2.2998      1.00000
      4       0.1092      1.00000
      5       0.6603      1.00000
      6       1.9044      1.00000
      7       3.1656     -0.00775
      8       3.6676     -0.00000
      9       4.0110     -0.00000
     10       4.8329     -0.00000
     11       6.3515     -0.00000
     12       6.8990     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9053      1.00000
      2      -2.8674      1.00000
      3      -1.5974      1.00000
      4      -1.5535      1.00000
      5       0.0499      1.00000
      6       0.9174      1.00000
      7       2.7035      0.74039
      8       2.9754     -0.02963
      9       3.8403     -0.00000
     10       4.7731     -0.00000
     11       6.1548     -0.00000
     12       6.4670     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9053      1.00000
      2      -2.8674      1.00000
      3      -1.5974      1.00000
      4      -1.5535      1.00000
      5       0.0499      1.00000
      6       0.9174      1.00000
      7       2.7035      0.74039
      8       2.9754     -0.02963
      9       3.8403     -0.00000
     10       4.7731     -0.00000
     11       6.1548     -0.00000
     12       6.4670     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9053      1.00000
      2      -2.8674      1.00000
      3      -1.5974      1.00000
      4      -1.5535      1.00000
      5       0.0499      1.00000
      6       0.9174      1.00000
      7       2.7035      0.74039
      8       2.9754     -0.02963
      9       3.8403     -0.00000
     10       4.7731     -0.00000
     11       6.1548     -0.00000
     12       6.4670     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1860      1.00000
      2      -1.8551      1.00000
      3      -0.2244      1.00000
      4      -0.1906      1.00000
      5      -0.0627      1.00000
      6       0.9812      1.00000
      7       1.2755      1.00000
      8       2.4495      1.02412
      9       3.6672     -0.00000
     10       3.8148     -0.00000
     11       5.9517     -0.00000
     12       6.1589     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1860      1.00000
      2      -1.8551      1.00000
      3      -0.2244      1.00000
      4      -0.1906      1.00000
      5      -0.0627      1.00000
      6       0.9812      1.00000
      7       1.2755      1.00000
      8       2.4495      1.02412
      9       3.6672     -0.00000
     10       3.8148     -0.00000
     11       5.9514     -0.00000
     12       6.1420     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1860      1.00000
      2      -1.8551      1.00000
      3      -0.2244      1.00000
      4      -0.1906      1.00000
      5      -0.0627      1.00000
      6       0.9812      1.00000
      7       1.2755      1.00000
      8       2.4495      1.02412
      9       3.6672     -0.00000
     10       3.8147     -0.00000
     11       5.9513     -0.00000
     12       6.1587     -0.00000
 Fermi energy:         2.7647393524

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3397      1.00000
      2     -10.0030      1.00000
      3      -8.0483      1.00000
      4      -5.2776      1.00000
      5      -1.9521      1.00000
      6       1.9590      1.00000
      7       4.4964     -0.00000
      8       6.5213     -0.00000
      9       6.6811     -0.00000
     10      10.8147      0.00000
     11      10.8537      0.00000
     12      15.5957      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0394      1.00000
      2      -9.7017      1.00000
      3      -7.7450      1.00000
      4      -4.9682      1.00000
      5      -1.6482      1.00000
      6       2.2606      1.00105
      7       4.7531     -0.00000
      8       6.7708     -0.00000
      9       6.9252     -0.00000
     10      10.9572      0.00000
     11      11.0687      0.00000
     12      11.9882      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0394      1.00000
      2      -9.7017      1.00000
      3      -7.7450      1.00000
      4      -4.9682      1.00000
      5      -1.6482      1.00000
      6       2.2606      1.00105
      7       4.7531     -0.00000
      8       6.7708     -0.00000
      9       6.9252     -0.00000
     10      10.9572      0.00000
     11      11.0687      0.00000
     12      11.9882      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0394      1.00000
      2      -9.7017      1.00000
      3      -7.7450      1.00000
      4      -4.9682      1.00000
      5      -1.6482      1.00000
      6       2.2606      1.00105
      7       4.7531     -0.00000
      8       6.7708     -0.00000
      9       6.9252     -0.00000
     10      10.9572      0.00000
     11      11.0687      0.00000
     12      11.9882      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1380      1.00000
      2      -8.7971      1.00000
      3      -6.8346      1.00000
      4      -4.0436      1.00000
      5      -0.7426      1.00000
      6       3.1124     -0.01694
      7       5.4888     -0.00000
      8       7.2250     -0.00000
      9       7.5760     -0.00000
     10       8.1013     -0.00000
     11       8.7792      0.00000
     12      10.4241      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1380      1.00000
      2      -8.7971      1.00000
      3      -6.8346      1.00000
      4      -4.0436      1.00000
      5      -0.7426      1.00000
      6       3.1124     -0.01694
      7       5.4888     -0.00000
      8       7.2250     -0.00000
      9       7.5760     -0.00000
     10       8.1013     -0.00000
     11       8.7792      0.00000
     12      10.4241      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1380      1.00000
      2      -8.7971      1.00000
      3      -6.8346      1.00000
      4      -4.0436      1.00000
      5      -0.7426      1.00000
      6       3.1124     -0.01694
      7       5.4888     -0.00000
      8       7.2250     -0.00000
      9       7.5760     -0.00000
     10       8.1013     -0.00000
     11       8.7792      0.00000
     12      10.4241      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6335      1.00000
      2      -7.2865      1.00000
      3      -5.3161      1.00000
      4      -2.5175      1.00000
      5       0.7176      1.00000
      6       3.2786     -0.00083
      7       4.5113     -0.00000
      8       5.0070     -0.00000
      9       6.4600     -0.00000
     10       6.9380     -0.00000
     11       8.7007      0.00000
     12       9.0483      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6335      1.00000
      2      -7.2865      1.00000
      3      -5.3161      1.00000
      4      -2.5175      1.00000
      5       0.7176      1.00000
      6       3.2786     -0.00083
      7       4.5113     -0.00000
      8       5.0070     -0.00000
      9       6.4600     -0.00000
     10       6.9380     -0.00000
     11       8.7007      0.00000
     12       9.0461      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6335      1.00000
      2      -7.2865      1.00000
      3      -5.3161      1.00000
      4      -2.5175      1.00000
      5       0.7176      1.00000
      6       3.2786     -0.00083
      7       4.5113     -0.00000
      8       5.0070     -0.00000
      9       6.4600     -0.00000
     10       6.9380     -0.00000
     11       8.7007      0.00000
     12       9.0301      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5198      1.00000
      2      -5.1653      1.00000
      3      -3.2004      1.00000
      4      -0.7593      1.00000
      5      -0.2218      1.00000
      6       1.0709      1.00000
      7       2.8586      0.14757
      8       3.0715     -0.02614
      9       5.5258     -0.00000
     10       6.4935     -0.00000
     11       8.2696      0.00000
     12       8.6811      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5198      1.00000
      2      -5.1653      1.00000
      3      -3.2004      1.00000
      4      -0.7593      1.00000
      5      -0.2218      1.00000
      6       1.0709      1.00000
      7       2.8586      0.14757
      8       3.0715     -0.02614
      9       5.5258     -0.00000
     10       6.4935     -0.00000
     11       8.2696      0.00000
     12       8.6811      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5198      1.00000
      2      -5.1653      1.00000
      3      -3.2004      1.00000
      4      -0.7593      1.00000
      5      -0.2218      1.00000
      6       1.0709      1.00000
      7       2.8586      0.14757
      8       3.0715     -0.02614
      9       5.5258     -0.00000
     10       6.4935     -0.00000
     11       8.2696      0.00000
     12       8.6811      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8102      1.00000
      2      -3.7808      1.00000
      3      -2.4948      1.00000
      4      -2.4417      1.00000
      5      -0.8096      1.00000
      6       0.0385      1.00000
      7       2.3585      1.00725
      8       2.6176      0.97122
      9       5.2594     -0.00000
     10       5.6526     -0.00000
     11       8.4182      0.00000
     12       8.9924      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8102      1.00000
      2      -3.7808      1.00000
      3      -2.4948      1.00000
      4      -2.4417      1.00000
      5      -0.8096      1.00000
      6       0.0385      1.00000
      7       2.3585      1.00725
      8       2.6176      0.97122
      9       5.2594     -0.00000
     10       5.6526     -0.00000
     11       8.4182      0.00000
     12       8.9925      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8102      1.00000
      2      -3.7808      1.00000
      3      -2.4948      1.00000
      4      -2.4417      1.00000
      5      -0.8096      1.00000
      6       0.0385      1.00000
      7       2.3585      1.00725
      8       2.6176      0.97122
      9       5.2594     -0.00000
     10       5.6526     -0.00000
     11       8.4182      0.00000
     12       8.9925      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4386      1.00000
      2      -9.0988      1.00000
      3      -7.1381      1.00000
      4      -4.3512      1.00000
      5      -1.0433      1.00000
      6       2.8387      0.20988
      7       5.2554     -0.00000
      8       7.2498     -0.00000
      9       7.3840     -0.00000
     10       9.9319      0.00000
     11       9.9686      0.00000
     12      10.8611      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4386      1.00000
      2      -9.0988      1.00000
      3      -7.1381      1.00000
      4      -4.3512      1.00000
      5      -1.0433      1.00000
      6       2.8387      0.20988
      7       5.2554     -0.00000
      8       7.2498     -0.00000
      9       7.3840     -0.00000
     10       9.9319      0.00000
     11       9.9686      0.00000
     12      10.8468      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4386      1.00000
      2      -9.0988      1.00000
      3      -7.1381      1.00000
      4      -4.3512      1.00000
      5      -1.0433      1.00000
      6       2.8387      0.20988
      7       5.2554     -0.00000
      8       7.2498     -0.00000
      9       7.3840     -0.00000
     10       9.9319      0.00000
     11       9.9686      0.00000
     12      10.8565      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2357      1.00000
      2      -7.8913      1.00000
      3      -5.9236      1.00000
      4      -3.1239      1.00000
      5       0.1503      1.00000
      6       3.8576     -0.00000
      7       5.6152     -0.00000
      8       6.4154     -0.00000
      9       6.9413     -0.00000
     10       8.0064     -0.00000
     11       8.3984      0.00000
     12       8.5531      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2357      1.00000
      2      -7.8913      1.00000
      3      -5.9236      1.00000
      4      -3.1239      1.00000
      5       0.1503      1.00000
      6       3.8576     -0.00000
      7       5.6152     -0.00000
      8       6.4154     -0.00000
      9       6.9413     -0.00000
     10       8.0064     -0.00000
     11       8.3984      0.00000
     12       8.5531      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2357      1.00000
      2      -7.8913      1.00000
      3      -5.9236      1.00000
      4      -3.1239      1.00000
      5       0.1503      1.00000
      6       3.8576     -0.00000
      7       5.6152     -0.00000
      8       6.4154     -0.00000
      9       6.9413     -0.00000
     10       8.0064     -0.00000
     11       8.3984      0.00000
     12       8.5531      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2357      1.00000
      2      -7.8913      1.00000
      3      -5.9236      1.00000
      4      -3.1239      1.00000
      5       0.1503      1.00000
      6       3.8576     -0.00000
      7       5.6152     -0.00000
      8       6.4154     -0.00000
      9       6.9413     -0.00000
     10       8.0064     -0.00000
     11       8.3984      0.00000
     12       8.5531      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2357      1.00000
      2      -7.8913      1.00000
      3      -5.9236      1.00000
      4      -3.1239      1.00000
      5       0.1503      1.00000
      6       3.8576     -0.00000
      7       5.6152     -0.00000
      8       6.4154     -0.00000
      9       6.9413     -0.00000
     10       8.0064     -0.00000
     11       8.3984      0.00000
     12       8.5531      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2357      1.00000
      2      -7.8913      1.00000
      3      -5.9236      1.00000
      4      -3.1239      1.00000
      5       0.1503      1.00000
      6       3.8576     -0.00000
      7       5.6152     -0.00000
      8       6.4154     -0.00000
      9       6.9413     -0.00000
     10       8.0064     -0.00000
     11       8.3984      0.00000
     12       8.5531      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4266      1.00000
      2      -6.0754      1.00000
      3      -4.1027      1.00000
      4      -1.3272      1.00000
      5       1.3673      1.00000
      6       2.1574      1.00008
      7       3.1403     -0.01169
      8       4.8918     -0.00000
      9       5.6131     -0.00000
     10       7.0883     -0.00000
     11       7.4599     -0.00000
     12       8.0167     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4266      1.00000
      2      -6.0754      1.00000
      3      -4.1027      1.00000
      4      -1.3272      1.00000
      5       1.3673      1.00000
      6       2.1574      1.00008
      7       3.1403     -0.01169
      8       4.8918     -0.00000
      9       5.6131     -0.00000
     10       7.0883     -0.00000
     11       7.4599     -0.00000
     12       8.0167     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4266      1.00000
      2      -6.0754      1.00000
      3      -4.1027      1.00000
      4      -1.3272      1.00000
      5       1.3673      1.00000
      6       2.1574      1.00008
      7       3.1403     -0.01169
      8       4.8918     -0.00000
      9       5.6131     -0.00000
     10       7.0883     -0.00000
     11       7.4599     -0.00000
     12       8.0167     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4266      1.00000
      2      -6.0754      1.00000
      3      -4.1027      1.00000
      4      -1.3272      1.00000
      5       1.3673      1.00000
      6       2.1574      1.00008
      7       3.1403     -0.01169
      8       4.8918     -0.00000
      9       5.6131     -0.00000
     10       7.0883     -0.00000
     11       7.4599     -0.00000
     12       8.0167     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4266      1.00000
      2      -6.0754      1.00000
      3      -4.1027      1.00000
      4      -1.3272      1.00000
      5       1.3673      1.00000
      6       2.1574      1.00008
      7       3.1403     -0.01169
      8       4.8918     -0.00000
      9       5.6131     -0.00000
     10       7.0883     -0.00000
     11       7.4599     -0.00000
     12       8.0167     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4266      1.00000
      2      -6.0754      1.00000
      3      -4.1027      1.00000
      4      -1.3272      1.00000
      5       1.3673      1.00000
      6       2.1574      1.00008
      7       3.1403     -0.01169
      8       4.8918     -0.00000
      9       5.6131     -0.00000
     10       7.0883     -0.00000
     11       7.4599     -0.00000
     12       8.0167     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0053      1.00000
      2      -3.6536      1.00000
      3      -1.9970      1.00000
      4      -1.7595      1.00000
      5      -0.6173      1.00000
      6       1.0847      1.00000
      7       1.7266      1.00000
      8       4.1107     -0.00000
      9       4.3492     -0.00000
     10       6.5835     -0.00000
     11       7.0459     -0.00000
     12       7.8151     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0053      1.00000
      2      -3.6536      1.00000
      3      -1.9970      1.00000
      4      -1.7595      1.00000
      5      -0.6173      1.00000
      6       1.0847      1.00000
      7       1.7266      1.00000
      8       4.1107     -0.00000
      9       4.3492     -0.00000
     10       6.5835     -0.00000
     11       7.0459     -0.00000
     12       7.8151     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0053      1.00000
      2      -3.6536      1.00000
      3      -1.9970      1.00000
      4      -1.7595      1.00000
      5      -0.6173      1.00000
      6       1.0847      1.00000
      7       1.7266      1.00000
      8       4.1107     -0.00000
      9       4.3492     -0.00000
     10       6.5835     -0.00000
     11       7.0459     -0.00000
     12       7.8151     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0053      1.00000
      2      -3.6536      1.00000
      3      -1.9970      1.00000
      4      -1.7595      1.00000
      5      -0.6173      1.00000
      6       1.0847      1.00000
      7       1.7266      1.00000
      8       4.1107     -0.00000
      9       4.3492     -0.00000
     10       6.5835     -0.00000
     11       7.0459     -0.00000
     12       7.8151     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0053      1.00000
      2      -3.6536      1.00000
      3      -1.9970      1.00000
      4      -1.7595      1.00000
      5      -0.6173      1.00000
      6       1.0847      1.00000
      7       1.7266      1.00000
      8       4.1107     -0.00000
      9       4.3492     -0.00000
     10       6.5835     -0.00000
     11       7.0459     -0.00000
     12       7.8151     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0053      1.00000
      2      -3.6536      1.00000
      3      -1.9970      1.00000
      4      -1.7595      1.00000
      5      -0.6173      1.00000
      6       1.0847      1.00000
      7       1.7266      1.00000
      8       4.1107     -0.00000
      9       4.3492     -0.00000
     10       6.5835     -0.00000
     11       7.0459     -0.00000
     12       7.8151     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7285      1.00000
      2      -6.3788      1.00000
      3      -4.4053      1.00000
      4      -1.6106      1.00000
      5       1.5667      1.00000
      6       4.0058     -0.00000
      7       4.2616     -0.00000
      8       5.2918     -0.00000
      9       5.5134     -0.00000
     10       5.9931     -0.00000
     11       7.0952     -0.00000
     12       7.3947     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7285      1.00000
      2      -6.3788      1.00000
      3      -4.4053      1.00000
      4      -1.6106      1.00000
      5       1.5667      1.00000
      6       4.0058     -0.00000
      7       4.2616     -0.00000
      8       5.2918     -0.00000
      9       5.5134     -0.00000
     10       5.9931     -0.00000
     11       7.0952     -0.00000
     12       7.3947     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7285      1.00000
      2      -6.3788      1.00000
      3      -4.4053      1.00000
      4      -1.6106      1.00000
      5       1.5667      1.00000
      6       4.0058     -0.00000
      7       4.2616     -0.00000
      8       5.2918     -0.00000
      9       5.5134     -0.00000
     10       5.9931     -0.00000
     11       7.0952     -0.00000
     12       7.3947     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6105      1.00000
      2      -4.2581      1.00000
      3      -2.2998      1.00000
      4       0.1092      1.00000
      5       0.6603      1.00000
      6       1.9044      1.00000
      7       3.1656     -0.00775
      8       3.6676     -0.00000
      9       4.0110     -0.00000
     10       4.8329     -0.00000
     11       6.3515     -0.00000
     12       6.8990     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6105      1.00000
      2      -4.2581      1.00000
      3      -2.2998      1.00000
      4       0.1092      1.00000
      5       0.6603      1.00000
      6       1.9044      1.00000
      7       3.1656     -0.00775
      8       3.6676     -0.00000
      9       4.0110     -0.00000
     10       4.8329     -0.00000
     11       6.3515     -0.00000
     12       6.8990     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6105      1.00000
      2      -4.2581      1.00000
      3      -2.2998      1.00000
      4       0.1092      1.00000
      5       0.6603      1.00000
      6       1.9044      1.00000
      7       3.1656     -0.00775
      8       3.6676     -0.00000
      9       4.0110     -0.00000
     10       4.8329     -0.00000
     11       6.3515     -0.00000
     12       6.8990     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6105      1.00000
      2      -4.2581      1.00000
      3      -2.2998      1.00000
      4       0.1092      1.00000
      5       0.6603      1.00000
      6       1.9044      1.00000
      7       3.1656     -0.00775
      8       3.6676     -0.00000
      9       4.0110     -0.00000
     10       4.8329     -0.00000
     11       6.3515     -0.00000
     12       6.8990     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6105      1.00000
      2      -4.2581      1.00000
      3      -2.2998      1.00000
      4       0.1092      1.00000
      5       0.6603      1.00000
      6       1.9044      1.00000
      7       3.1656     -0.00775
      8       3.6676     -0.00000
      9       4.0110     -0.00000
     10       4.8329     -0.00000
     11       6.3515     -0.00000
     12       6.8990     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6105      1.00000
      2      -4.2581      1.00000
      3      -2.2998      1.00000
      4       0.1092      1.00000
      5       0.6603      1.00000
      6       1.9044      1.00000
      7       3.1656     -0.00775
      8       3.6676     -0.00000
      9       4.0110     -0.00000
     10       4.8329     -0.00000
     11       6.3515     -0.00000
     12       6.8990     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9053      1.00000
      2      -2.8674      1.00000
      3      -1.5974      1.00000
      4      -1.5535      1.00000
      5       0.0499      1.00000
      6       0.9174      1.00000
      7       2.7035      0.74039
      8       2.9754     -0.02963
      9       3.8403     -0.00000
     10       4.7731     -0.00000
     11       6.1548     -0.00000
     12       6.4670     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9053      1.00000
      2      -2.8674      1.00000
      3      -1.5974      1.00000
      4      -1.5535      1.00000
      5       0.0499      1.00000
      6       0.9174      1.00000
      7       2.7035      0.74040
      8       2.9754     -0.02963
      9       3.8403     -0.00000
     10       4.7731     -0.00000
     11       6.1548     -0.00000
     12       6.4670     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9053      1.00000
      2      -2.8674      1.00000
      3      -1.5974      1.00000
      4      -1.5535      1.00000
      5       0.0499      1.00000
      6       0.9174      1.00000
      7       2.7035      0.74039
      8       2.9754     -0.02963
      9       3.8403     -0.00000
     10       4.7731     -0.00000
     11       6.1548     -0.00000
     12       6.4670     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1860      1.00000
      2      -1.8551      1.00000
      3      -0.2244      1.00000
      4      -0.1906      1.00000
      5      -0.0627      1.00000
      6       0.9812      1.00000
      7       1.2755      1.00000
      8       2.4495      1.02412
      9       3.6672     -0.00000
     10       3.8148     -0.00000
     11       5.9515     -0.00000
     12       6.1616     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1860      1.00000
      2      -1.8551      1.00000
      3      -0.2244      1.00000
      4      -0.1906      1.00000
      5      -0.0627      1.00000
      6       0.9812      1.00000
      7       1.2755      1.00000
      8       2.4495      1.02412
      9       3.6672     -0.00000
     10       3.8148     -0.00000
     11       5.9515     -0.00000
     12       6.1630     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1860      1.00000
      2      -1.8551      1.00000
      3      -0.2244      1.00000
      4      -0.1906      1.00000
      5      -0.0627      1.00000
      6       0.9812      1.00000
      7       1.2755      1.00000
      8       2.4495      1.02412
      9       3.6672     -0.00000
     10       3.8148     -0.00000
     11       5.9515     -0.00000
     12       6.1638     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005  -0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.397 -62.167  -0.000  -0.128  -0.000   0.000  -0.014   0.000
-62.167  33.203   0.000   0.059   0.000  -0.000   0.009  -0.000
 -0.000   0.000   2.099  -0.000  -0.000  -0.326   0.000   0.000
 -0.128   0.059  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0015
    FORHF :  cpu time    113.6044: real time    114.4996
    FORNL :  cpu time      0.3410: real time      0.3460
    FORCOR:  cpu time      1.8815: real time      1.8927
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.109E-05 -.210E-05 0.155E+03   0.411E-13 0.248E-13 -.154E+03   -.836E-06 0.252E-05 -.112E+01
   0.347E-06 -.140E-05 0.510E+02   -.133E-12 -.762E-13 -.513E+02   -.188E-05 0.877E-06 0.513E+00
   0.968E-06 -.924E-06 -.527E+02   0.134E-12 0.784E-13 0.529E+02   -.536E-06 0.140E-05 -.227E+00
   -.227E-05 -.289E-06 -.153E+03   -.409E-13 -.221E-13 0.153E+03   0.170E-05 0.312E-06 0.822E+00
 -----------------------------------------------------------------------------------------------
   0.294E-05 -.333E-05 0.345E-01   0.721E-15 0.484E-14 0.000E+00   -.155E-05 0.511E-05 -.136E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.165377
      1.42873      0.82488      2.33311        -0.000001     -0.000001      0.150931
      2.85746      1.64976      4.65630         0.000001      0.000001      0.010238
      0.00000      0.00000      7.05349        -0.000001     -0.000000      0.004207
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.021051


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97647305 eV

  energy  without entropy=      -10.97722296  energy(sigma->0) =      -10.97672302
 
 d Force = 0.2942257E-05[ 0.273E-05, 0.316E-05]  d Energy = 0.2774323E-05 0.168E-06
 d Force = 0.4264813E-01[ 0.426E-01, 0.426E-01]  d Ewald  = 0.4264813E-01 0.284E-12


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


    POTLOK:  cpu time      1.8749: real time      1.8863


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.591E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0579
 eigenvalue spectrum of G is  0.0579


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


    WAVPRE:  cpu time      0.0054: real time      0.0559
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0340: real time      0.0341
    POTLOK:  cpu time      1.8745: real time      1.8863
    EDDIAG:  cpu time    154.5752: real time    155.9987
    CHARGE:  cpu time      0.1541: real time      0.1557
 writing wavefunctions
     LOOP+:  cpu time   1679.4099: real time   1694.8621


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


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2358: real time      1.2416
    TRIAL :  cpu time    154.5403: real time    155.9401
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1543: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.5808: real time    157.9947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6036515E-03  (-0.1889339E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020598 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.73106338
  -Hartree energ DENC   =      -501.11625917
  -exchange      EXHF   =        26.42486615
  -V(xc)+E(xc)   XCENC  =       -66.91322471
  PAW double counting   =     81896.19731467   -81815.42994799
  entropy T*S    EENTRO =         0.00071332
  eigenvalues    EBANDS =       -34.77989084
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97586573 eV

  energy without entropy =      -10.97657905  energy(sigma->0) =      -10.97610350
  exchange ACFDT corr.  =        -0.00154204  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6484
    SETDIJ:  cpu time      1.2370: real time      1.2427
    TRIAL :  cpu time    154.5128: real time    155.9160
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1543: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    156.5499: real time    157.9660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4199805E-03  (-0.4853057E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020602 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.73106338
  -Hartree energ DENC   =      -501.07468535
  -exchange      EXHF   =        26.42435394
  -V(xc)+E(xc)   XCENC  =       -66.91336761
  PAW double counting   =     81898.32828903   -81817.56091780
  entropy T*S    EENTRO =         0.00071032
  eigenvalues    EBANDS =       -34.82116777
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97628571 eV

  energy without entropy =      -10.97699603  energy(sigma->0) =      -10.97652248
  exchange ACFDT corr.  =        -0.00157730  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2361: real time      1.2419
    TRIAL :  cpu time    154.3869: real time    155.7882
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1550: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    156.4247: real time    157.8393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4410424E-04  (-0.4863367E-03)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020603 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.73106338
  -Hartree energ DENC   =      -501.06287433
  -exchange      EXHF   =        26.42428239
  -V(xc)+E(xc)   XCENC  =       -66.91339198
  PAW double counting   =     81898.23431789   -81817.46695295
  entropy T*S    EENTRO =         0.00074113
  eigenvalues    EBANDS =       -34.83291769
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97632981 eV

  energy without entropy =      -10.97707094  energy(sigma->0) =      -10.97657685
  exchange ACFDT corr.  =        -0.00157899  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6481
    SETDIJ:  cpu time      1.2368: real time      1.2426
    TRIAL :  cpu time    154.5787: real time    155.9938
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1546: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    156.6155: real time    158.0434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9302565E-04  (-0.2380383E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020606 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.73106338
  -Hartree energ DENC   =      -501.07655112
  -exchange      EXHF   =        26.42447513
  -V(xc)+E(xc)   XCENC  =       -66.91334054
  PAW double counting   =     81896.97831552   -81816.21093420
  entropy T*S    EENTRO =         0.00074257
  eigenvalues    EBANDS =       -34.81962529
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642284 eV

  energy without entropy =      -10.97716541  energy(sigma->0) =      -10.97667036
  exchange ACFDT corr.  =        -0.00156273  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6483
    SETDIJ:  cpu time      1.2380: real time      1.2439
    TRIAL :  cpu time    154.5561: real time    155.9515
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1545: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    156.5937: real time    158.0024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2115023E-04  (-0.1248781E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020608 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.73106338
  -Hartree energ DENC   =      -501.08427999
  -exchange      EXHF   =        26.42449405
  -V(xc)+E(xc)   XCENC  =       -66.91333233
  PAW double counting   =     81897.02364662   -81816.25626572
  entropy T*S    EENTRO =         0.00072865
  eigenvalues    EBANDS =       -34.81194572
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644399 eV

  energy without entropy =      -10.97717264  energy(sigma->0) =      -10.97668687
  exchange ACFDT corr.  =        -0.00156203  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6489
    SETDIJ:  cpu time      1.2352: real time      1.2405
    TRIAL :  cpu time    154.6558: real time    156.0571
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1540: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time    156.6908: real time    158.1048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1975238E-04  (-0.1038353E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020607 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.73106338
  -Hartree energ DENC   =      -501.08226609
  -exchange      EXHF   =        26.42440472
  -V(xc)+E(xc)   XCENC  =       -66.91335459
  PAW double counting   =     81897.87183514   -81817.10446611
  entropy T*S    EENTRO =         0.00072896
  eigenvalues    EBANDS =       -34.81384201
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646374 eV

  energy without entropy =      -10.97719270  energy(sigma->0) =      -10.97670672
  exchange ACFDT corr.  =        -0.00156946  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6494
    SETDIJ:  cpu time      1.2366: real time      1.2421
    TRIAL :  cpu time    154.4276: real time    155.8186
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1535: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time    156.4640: real time    157.8680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8842355E-05  (-0.3176824E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020604 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.73106338
  -Hartree energ DENC   =      -501.08050985
  -exchange      EXHF   =        26.42440117
  -V(xc)+E(xc)   XCENC  =       -66.91335606
  PAW double counting   =     81898.42710617   -81817.65973783
  entropy T*S    EENTRO =         0.00073496
  eigenvalues    EBANDS =       -34.81560168
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647258 eV

  energy without entropy =      -10.97720754  energy(sigma->0) =      -10.97671757
  exchange ACFDT corr.  =        -0.00156936  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2368: real time      1.2421
    TRIAL :  cpu time    154.3939: real time    155.7966
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time    154.1949: real time    155.5996
    CHARGE:  cpu time      0.1544: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    310.6258: real time    313.4459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3882960E-05  (-0.3797606E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020602 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.73106338
  -Hartree energ DENC   =      -501.08005679
  -exchange      EXHF   =        26.42442232
  -V(xc)+E(xc)   XCENC  =       -66.91334800
  PAW double counting   =     81898.74520704   -81817.97783713
  entropy T*S    EENTRO =         0.00073317
  eigenvalues    EBANDS =       -34.81610746
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647646 eV

  energy without entropy =      -10.97720964  energy(sigma->0) =      -10.97672086
  exchange ACFDT corr.  =        -0.00156624  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1198


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4529       2 -70.3810       3 -70.4098       4 -70.5140
 
 
 
 E-fermi :   2.7646     XC(G=0):  -4.7905     alpha+bet : -8.1680

 Fermi energy:         2.7645902878

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3375      1.00000
      2     -10.0042      1.00000
      3      -8.0491      1.00000
      4      -5.2775      1.00000
      5      -1.9521      1.00000
      6       1.9578      1.00000
      7       4.4965     -0.00000
      8       6.5212     -0.00000
      9       6.6812     -0.00000
     10      10.8148      0.00000
     11      10.8535      0.00000
     12      15.5683      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0372      1.00000
      2      -9.7029      1.00000
      3      -7.7458      1.00000
      4      -4.9681      1.00000
      5      -1.6482      1.00000
      6       2.2594      1.00104
      7       4.7532     -0.00000
      8       6.7707     -0.00000
      9       6.9252     -0.00000
     10      10.9574      0.00000
     11      11.0687      0.00000
     12      11.9901      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0372      1.00000
      2      -9.7029      1.00000
      3      -7.7458      1.00000
      4      -4.9681      1.00000
      5      -1.6482      1.00000
      6       2.2594      1.00104
      7       4.7532     -0.00000
      8       6.7707     -0.00000
      9       6.9252     -0.00000
     10      10.9574      0.00000
     11      11.0687      0.00000
     12      11.9901      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0372      1.00000
      2      -9.7029      1.00000
      3      -7.7458      1.00000
      4      -4.9681      1.00000
      5      -1.6482      1.00000
      6       2.2594      1.00104
      7       4.7532     -0.00000
      8       6.7707     -0.00000
      9       6.9252     -0.00000
     10      10.9574      0.00000
     11      11.0687      0.00000
     12      11.9901      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1359      1.00000
      2      -8.7983      1.00000
      3      -6.8354      1.00000
      4      -4.0435      1.00000
      5      -0.7426      1.00000
      6       3.1113     -0.01703
      7       5.4889     -0.00000
      8       7.2260     -0.00000
      9       7.5760     -0.00000
     10       8.1026     -0.00000
     11       8.7778      0.00000
     12      10.4233      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1359      1.00000
      2      -8.7983      1.00000
      3      -6.8354      1.00000
      4      -4.0435      1.00000
      5      -0.7426      1.00000
      6       3.1113     -0.01703
      7       5.4889     -0.00000
      8       7.2260     -0.00000
      9       7.5760     -0.00000
     10       8.1026     -0.00000
     11       8.7778      0.00000
     12      10.4233      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1359      1.00000
      2      -8.7983      1.00000
      3      -6.8354      1.00000
      4      -4.0435      1.00000
      5      -0.7426      1.00000
      6       3.1113     -0.01703
      7       5.4889     -0.00000
      8       7.2260     -0.00000
      9       7.5760     -0.00000
     10       8.1026     -0.00000
     11       8.7778      0.00000
     12      10.4233      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6313      1.00000
      2      -7.2877      1.00000
      3      -5.3169      1.00000
      4      -2.5174      1.00000
      5       0.7177      1.00000
      6       3.2805     -0.00082
      7       4.5110     -0.00000
      8       5.0054     -0.00000
      9       6.4593     -0.00000
     10       6.9381     -0.00000
     11       8.7007      0.00000
     12       8.9595      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6313      1.00000
      2      -7.2877      1.00000
      3      -5.3169      1.00000
      4      -2.5174      1.00000
      5       0.7177      1.00000
      6       3.2805     -0.00082
      7       4.5110     -0.00000
      8       5.0054     -0.00000
      9       6.4593     -0.00000
     10       6.9381     -0.00000
     11       8.7007      0.00000
     12       8.9771      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6313      1.00000
      2      -7.2877      1.00000
      3      -5.3169      1.00000
      4      -2.5174      1.00000
      5       0.7177      1.00000
      6       3.2805     -0.00082
      7       4.5110     -0.00000
      8       5.0054     -0.00000
      9       6.4593     -0.00000
     10       6.9381     -0.00000
     11       8.7007      0.00000
     12       8.9727      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5175      1.00000
      2      -5.1666      1.00000
      3      -3.2012      1.00000
      4      -0.7577      1.00000
      5      -0.2214      1.00000
      6       1.0700      1.00000
      7       2.8583      0.14712
      8       3.0711     -0.02609
      9       5.5258     -0.00000
     10       6.4927     -0.00000
     11       8.2697      0.00000
     12       8.6813      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5175      1.00000
      2      -5.1666      1.00000
      3      -3.2012      1.00000
      4      -0.7577      1.00000
      5      -0.2214      1.00000
      6       1.0700      1.00000
      7       2.8583      0.14712
      8       3.0711     -0.02609
      9       5.5258     -0.00000
     10       6.4927     -0.00000
     11       8.2697      0.00000
     12       8.6814      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5175      1.00000
      2      -5.1666      1.00000
      3      -3.2012      1.00000
      4      -0.7577      1.00000
      5      -0.2214      1.00000
      6       1.0700      1.00000
      7       2.8583      0.14712
      8       3.0711     -0.02609
      9       5.5258     -0.00000
     10       6.4927     -0.00000
     11       8.2697      0.00000
     12       8.6813      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8078      1.00000
      2      -3.7785      1.00000
      3      -2.4931      1.00000
      4      -2.4459      1.00000
      5      -0.8106      1.00000
      6       0.0379      1.00000
      7       2.3586      1.00723
      8       2.6176      0.97155
      9       5.2593     -0.00000
     10       5.6529     -0.00000
     11       8.4173      0.00000
     12       8.9928      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8078      1.00000
      2      -3.7785      1.00000
      3      -2.4931      1.00000
      4      -2.4459      1.00000
      5      -0.8106      1.00000
      6       0.0379      1.00000
      7       2.3586      1.00723
      8       2.6176      0.97156
      9       5.2593     -0.00000
     10       5.6529     -0.00000
     11       8.4173      0.00000
     12       8.9920      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8078      1.00000
      2      -3.7785      1.00000
      3      -2.4931      1.00000
      4      -2.4459      1.00000
      5      -0.8106      1.00000
      6       0.0379      1.00000
      7       2.3586      1.00723
      8       2.6176      0.97155
      9       5.2593     -0.00000
     10       5.6529     -0.00000
     11       8.4173      0.00000
     12       8.9920      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4364      1.00000
      2      -9.1000      1.00000
      3      -7.1389      1.00000
      4      -4.3511      1.00000
      5      -1.0433      1.00000
      6       2.8376      0.21143
      7       5.2555     -0.00000
      8       7.2497     -0.00000
      9       7.3841     -0.00000
     10       9.9366      0.00000
     11       9.9686      0.00000
     12      10.8742      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4364      1.00000
      2      -9.1000      1.00000
      3      -7.1389      1.00000
      4      -4.3511      1.00000
      5      -1.0433      1.00000
      6       2.8376      0.21143
      7       5.2555     -0.00000
      8       7.2497     -0.00000
      9       7.3841     -0.00000
     10       9.9366      0.00000
     11       9.9686      0.00000
     12      10.8682      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4364      1.00000
      2      -9.1000      1.00000
      3      -7.1389      1.00000
      4      -4.3511      1.00000
      5      -1.0433      1.00000
      6       2.8376      0.21143
      7       5.2555     -0.00000
      8       7.2497     -0.00000
      9       7.3841     -0.00000
     10       9.9366      0.00000
     11       9.9686      0.00000
     12      10.8708      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2335      1.00000
      2      -7.8926      1.00000
      3      -5.9244      1.00000
      4      -3.1238      1.00000
      5       0.1503      1.00000
      6       3.8568     -0.00000
      7       5.6169     -0.00000
      8       6.4161     -0.00000
      9       6.9399     -0.00000
     10       8.0077     -0.00000
     11       8.3982      0.00000
     12       8.5530      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2335      1.00000
      2      -7.8926      1.00000
      3      -5.9244      1.00000
      4      -3.1238      1.00000
      5       0.1503      1.00000
      6       3.8568     -0.00000
      7       5.6169     -0.00000
      8       6.4161     -0.00000
      9       6.9399     -0.00000
     10       8.0077     -0.00000
     11       8.3982      0.00000
     12       8.5530      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2335      1.00000
      2      -7.8926      1.00000
      3      -5.9244      1.00000
      4      -3.1238      1.00000
      5       0.1503      1.00000
      6       3.8568     -0.00000
      7       5.6169     -0.00000
      8       6.4161     -0.00000
      9       6.9399     -0.00000
     10       8.0077     -0.00000
     11       8.3982      0.00000
     12       8.5530      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2335      1.00000
      2      -7.8926      1.00000
      3      -5.9244      1.00000
      4      -3.1238      1.00000
      5       0.1503      1.00000
      6       3.8568     -0.00000
      7       5.6169     -0.00000
      8       6.4161     -0.00000
      9       6.9399     -0.00000
     10       8.0077     -0.00000
     11       8.3982      0.00000
     12       8.5530      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2335      1.00000
      2      -7.8926      1.00000
      3      -5.9244      1.00000
      4      -3.1238      1.00000
      5       0.1503      1.00000
      6       3.8568     -0.00000
      7       5.6169     -0.00000
      8       6.4161     -0.00000
      9       6.9399     -0.00000
     10       8.0077     -0.00000
     11       8.3982      0.00000
     12       8.5530      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2335      1.00000
      2      -7.8926      1.00000
      3      -5.9244      1.00000
      4      -3.1238      1.00000
      5       0.1503      1.00000
      6       3.8568     -0.00000
      7       5.6169     -0.00000
      8       6.4161     -0.00000
      9       6.9399     -0.00000
     10       8.0077     -0.00000
     11       8.3982      0.00000
     12       8.5530      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4244      1.00000
      2      -6.0766      1.00000
      3      -4.1034      1.00000
      4      -1.3270      1.00000
      5       1.3686      1.00000
      6       2.1584      1.00008
      7       3.1392     -0.01169
      8       4.8910     -0.00000
      9       5.6123     -0.00000
     10       7.0898     -0.00000
     11       7.4599     -0.00000
     12       8.0172     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4244      1.00000
      2      -6.0766      1.00000
      3      -4.1034      1.00000
      4      -1.3270      1.00000
      5       1.3686      1.00000
      6       2.1584      1.00008
      7       3.1392     -0.01169
      8       4.8910     -0.00000
      9       5.6123     -0.00000
     10       7.0898     -0.00000
     11       7.4599     -0.00000
     12       8.0172     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4244      1.00000
      2      -6.0766      1.00000
      3      -4.1034      1.00000
      4      -1.3270      1.00000
      5       1.3686      1.00000
      6       2.1584      1.00008
      7       3.1392     -0.01169
      8       4.8910     -0.00000
      9       5.6123     -0.00000
     10       7.0898     -0.00000
     11       7.4599     -0.00000
     12       8.0172     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4244      1.00000
      2      -6.0766      1.00000
      3      -4.1034      1.00000
      4      -1.3270      1.00000
      5       1.3686      1.00000
      6       2.1584      1.00008
      7       3.1392     -0.01169
      8       4.8910     -0.00000
      9       5.6123     -0.00000
     10       7.0898     -0.00000
     11       7.4599     -0.00000
     12       8.0172     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4244      1.00000
      2      -6.0766      1.00000
      3      -4.1034      1.00000
      4      -1.3270      1.00000
      5       1.3686      1.00000
      6       2.1584      1.00008
      7       3.1392     -0.01169
      8       4.8910     -0.00000
      9       5.6123     -0.00000
     10       7.0898     -0.00000
     11       7.4599     -0.00000
     12       8.0172     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4244      1.00000
      2      -6.0766      1.00000
      3      -4.1034      1.00000
      4      -1.3270      1.00000
      5       1.3686      1.00000
      6       2.1584      1.00008
      7       3.1392     -0.01169
      8       4.8910     -0.00000
      9       5.6123     -0.00000
     10       7.0898     -0.00000
     11       7.4599     -0.00000
     12       8.0172     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0029      1.00000
      2      -3.6548      1.00000
      3      -1.9940      1.00000
      4      -1.7610      1.00000
      5      -0.6185      1.00000
      6       1.0845      1.00000
      7       1.7262      1.00000
      8       4.1109     -0.00000
      9       4.3492     -0.00000
     10       6.5852     -0.00000
     11       7.0459     -0.00000
     12       7.8150     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0029      1.00000
      2      -3.6548      1.00000
      3      -1.9940      1.00000
      4      -1.7610      1.00000
      5      -0.6185      1.00000
      6       1.0845      1.00000
      7       1.7262      1.00000
      8       4.1109     -0.00000
      9       4.3492     -0.00000
     10       6.5852     -0.00000
     11       7.0459     -0.00000
     12       7.8150     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0029      1.00000
      2      -3.6548      1.00000
      3      -1.9940      1.00000
      4      -1.7610      1.00000
      5      -0.6185      1.00000
      6       1.0845      1.00000
      7       1.7262      1.00000
      8       4.1109     -0.00000
      9       4.3492     -0.00000
     10       6.5852     -0.00000
     11       7.0459     -0.00000
     12       7.8150     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0029      1.00000
      2      -3.6548      1.00000
      3      -1.9940      1.00000
      4      -1.7610      1.00000
      5      -0.6185      1.00000
      6       1.0845      1.00000
      7       1.7262      1.00000
      8       4.1109     -0.00000
      9       4.3492     -0.00000
     10       6.5852     -0.00000
     11       7.0459     -0.00000
     12       7.8150     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0029      1.00000
      2      -3.6548      1.00000
      3      -1.9940      1.00000
      4      -1.7610      1.00000
      5      -0.6185      1.00000
      6       1.0845      1.00000
      7       1.7262      1.00000
      8       4.1109     -0.00000
      9       4.3492     -0.00000
     10       6.5852     -0.00000
     11       7.0459     -0.00000
     12       7.8150     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0029      1.00000
      2      -3.6548      1.00000
      3      -1.9940      1.00000
      4      -1.7610      1.00000
      5      -0.6185      1.00000
      6       1.0845      1.00000
      7       1.7262      1.00000
      8       4.1109     -0.00000
      9       4.3492     -0.00000
     10       6.5852     -0.00000
     11       7.0459     -0.00000
     12       7.8150     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7263      1.00000
      2      -6.3800      1.00000
      3      -4.4061      1.00000
      4      -1.6105      1.00000
      5       1.5668      1.00000
      6       4.0074     -0.00000
      7       4.2641     -0.00000
      8       5.2903     -0.00000
      9       5.5142     -0.00000
     10       5.9903     -0.00000
     11       7.0944     -0.00000
     12       7.3944     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7263      1.00000
      2      -6.3800      1.00000
      3      -4.4061      1.00000
      4      -1.6105      1.00000
      5       1.5668      1.00000
      6       4.0074     -0.00000
      7       4.2641     -0.00000
      8       5.2903     -0.00000
      9       5.5142     -0.00000
     10       5.9903     -0.00000
     11       7.0944     -0.00000
     12       7.3944     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7263      1.00000
      2      -6.3800      1.00000
      3      -4.4061      1.00000
      4      -1.6105      1.00000
      5       1.5668      1.00000
      6       4.0074     -0.00000
      7       4.2641     -0.00000
      8       5.2903     -0.00000
      9       5.5142     -0.00000
     10       5.9903     -0.00000
     11       7.0944     -0.00000
     12       7.3944     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6082      1.00000
      2      -4.2593      1.00000
      3      -2.3005      1.00000
      4       0.1108      1.00000
      5       0.6608      1.00000
      6       1.9036      1.00000
      7       3.1677     -0.00771
      8       3.6662     -0.00000
      9       4.0115     -0.00000
     10       4.8320     -0.00000
     11       6.3511     -0.00000
     12       6.8983     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6082      1.00000
      2      -4.2593      1.00000
      3      -2.3005      1.00000
      4       0.1108      1.00000
      5       0.6608      1.00000
      6       1.9036      1.00000
      7       3.1677     -0.00771
      8       3.6662     -0.00000
      9       4.0115     -0.00000
     10       4.8320     -0.00000
     11       6.3511     -0.00000
     12       6.8983     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6082      1.00000
      2      -4.2593      1.00000
      3      -2.3005      1.00000
      4       0.1108      1.00000
      5       0.6608      1.00000
      6       1.9036      1.00000
      7       3.1677     -0.00771
      8       3.6662     -0.00000
      9       4.0115     -0.00000
     10       4.8320     -0.00000
     11       6.3511     -0.00000
     12       6.8983     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6082      1.00000
      2      -4.2593      1.00000
      3      -2.3005      1.00000
      4       0.1108      1.00000
      5       0.6608      1.00000
      6       1.9036      1.00000
      7       3.1677     -0.00771
      8       3.6662     -0.00000
      9       4.0115     -0.00000
     10       4.8320     -0.00000
     11       6.3511     -0.00000
     12       6.8983     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6082      1.00000
      2      -4.2593      1.00000
      3      -2.3005      1.00000
      4       0.1108      1.00000
      5       0.6608      1.00000
      6       1.9036      1.00000
      7       3.1677     -0.00771
      8       3.6662     -0.00000
      9       4.0115     -0.00000
     10       4.8320     -0.00000
     11       6.3511     -0.00000
     12       6.8983     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6082      1.00000
      2      -4.2593      1.00000
      3      -2.3005      1.00000
      4       0.1108      1.00000
      5       0.6608      1.00000
      6       1.9036      1.00000
      7       3.1677     -0.00771
      8       3.6662     -0.00000
      9       4.0115     -0.00000
     10       4.8320     -0.00000
     11       6.3511     -0.00000
     12       6.8983     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9028      1.00000
      2      -2.8651      1.00000
      3      -1.5935      1.00000
      4      -1.5600      1.00000
      5       0.0490      1.00000
      6       0.9168      1.00000
      7       2.7066      0.73903
      8       2.9739     -0.02961
      9       3.8402     -0.00000
     10       4.7726     -0.00000
     11       6.1547     -0.00000
     12       6.4657     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9028      1.00000
      2      -2.8651      1.00000
      3      -1.5935      1.00000
      4      -1.5600      1.00000
      5       0.0490      1.00000
      6       0.9168      1.00000
      7       2.7066      0.73904
      8       2.9739     -0.02961
      9       3.8402     -0.00000
     10       4.7726     -0.00000
     11       6.1547     -0.00000
     12       6.4657     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9028      1.00000
      2      -2.8651      1.00000
      3      -1.5935      1.00000
      4      -1.5600      1.00000
      5       0.0490      1.00000
      6       0.9168      1.00000
      7       2.7066      0.73903
      8       2.9739     -0.02961
      9       3.8402     -0.00000
     10       4.7726     -0.00000
     11       6.1547     -0.00000
     12       6.4657     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1836      1.00000
      2      -1.8563      1.00000
      3      -0.2216      1.00000
      4      -0.1860      1.00000
      5      -0.0660      1.00000
      6       0.9793      1.00000
      7       1.2748      1.00000
      8       2.4490      1.02418
      9       3.6656     -0.00000
     10       3.8152     -0.00000
     11       5.9515     -0.00000
     12       6.1580     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1836      1.00000
      2      -1.8563      1.00000
      3      -0.2216      1.00000
      4      -0.1860      1.00000
      5      -0.0660      1.00000
      6       0.9793      1.00000
      7       1.2748      1.00000
      8       2.4490      1.02418
      9       3.6656     -0.00000
     10       3.8152     -0.00000
     11       5.9513     -0.00000
     12       6.1396     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1836      1.00000
      2      -1.8563      1.00000
      3      -0.2216      1.00000
      4      -0.1860      1.00000
      5      -0.0660      1.00000
      6       0.9793      1.00000
      7       1.2748      1.00000
      8       2.4490      1.02418
      9       3.6656     -0.00000
     10       3.8152     -0.00000
     11       5.9511     -0.00000
     12       6.1578     -0.00000
 Fermi energy:         2.7645902878

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3375      1.00000
      2     -10.0042      1.00000
      3      -8.0491      1.00000
      4      -5.2775      1.00000
      5      -1.9521      1.00000
      6       1.9578      1.00000
      7       4.4965     -0.00000
      8       6.5212     -0.00000
      9       6.6812     -0.00000
     10      10.8148      0.00000
     11      10.8535      0.00000
     12      15.5956      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0372      1.00000
      2      -9.7029      1.00000
      3      -7.7458      1.00000
      4      -4.9681      1.00000
      5      -1.6482      1.00000
      6       2.2594      1.00104
      7       4.7532     -0.00000
      8       6.7707     -0.00000
      9       6.9252     -0.00000
     10      10.9574      0.00000
     11      11.0687      0.00000
     12      11.9901      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0372      1.00000
      2      -9.7029      1.00000
      3      -7.7458      1.00000
      4      -4.9681      1.00000
      5      -1.6482      1.00000
      6       2.2594      1.00104
      7       4.7532     -0.00000
      8       6.7707     -0.00000
      9       6.9252     -0.00000
     10      10.9574      0.00000
     11      11.0687      0.00000
     12      11.9901      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0372      1.00000
      2      -9.7029      1.00000
      3      -7.7458      1.00000
      4      -4.9681      1.00000
      5      -1.6482      1.00000
      6       2.2594      1.00104
      7       4.7532     -0.00000
      8       6.7707     -0.00000
      9       6.9252     -0.00000
     10      10.9574      0.00000
     11      11.0687      0.00000
     12      11.9901      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1359      1.00000
      2      -8.7983      1.00000
      3      -6.8354      1.00000
      4      -4.0435      1.00000
      5      -0.7426      1.00000
      6       3.1113     -0.01703
      7       5.4889     -0.00000
      8       7.2260     -0.00000
      9       7.5760     -0.00000
     10       8.1026     -0.00000
     11       8.7778      0.00000
     12      10.4233      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1359      1.00000
      2      -8.7983      1.00000
      3      -6.8354      1.00000
      4      -4.0435      1.00000
      5      -0.7426      1.00000
      6       3.1113     -0.01703
      7       5.4889     -0.00000
      8       7.2260     -0.00000
      9       7.5760     -0.00000
     10       8.1026     -0.00000
     11       8.7778      0.00000
     12      10.4233      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1359      1.00000
      2      -8.7983      1.00000
      3      -6.8354      1.00000
      4      -4.0435      1.00000
      5      -0.7426      1.00000
      6       3.1113     -0.01703
      7       5.4889     -0.00000
      8       7.2260     -0.00000
      9       7.5760     -0.00000
     10       8.1026     -0.00000
     11       8.7778      0.00000
     12      10.4233      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6313      1.00000
      2      -7.2877      1.00000
      3      -5.3169      1.00000
      4      -2.5174      1.00000
      5       0.7177      1.00000
      6       3.2805     -0.00082
      7       4.5110     -0.00000
      8       5.0054     -0.00000
      9       6.4593     -0.00000
     10       6.9381     -0.00000
     11       8.7007      0.00000
     12       9.0468      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6313      1.00000
      2      -7.2877      1.00000
      3      -5.3169      1.00000
      4      -2.5174      1.00000
      5       0.7177      1.00000
      6       3.2805     -0.00082
      7       4.5110     -0.00000
      8       5.0054     -0.00000
      9       6.4593     -0.00000
     10       6.9381     -0.00000
     11       8.7007      0.00000
     12       9.0452      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6313      1.00000
      2      -7.2877      1.00000
      3      -5.3169      1.00000
      4      -2.5174      1.00000
      5       0.7177      1.00000
      6       3.2805     -0.00082
      7       4.5110     -0.00000
      8       5.0054     -0.00000
      9       6.4593     -0.00000
     10       6.9381     -0.00000
     11       8.7007      0.00000
     12       9.0291      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5175      1.00000
      2      -5.1666      1.00000
      3      -3.2012      1.00000
      4      -0.7577      1.00000
      5      -0.2214      1.00000
      6       1.0700      1.00000
      7       2.8583      0.14712
      8       3.0711     -0.02609
      9       5.5258     -0.00000
     10       6.4927     -0.00000
     11       8.2697      0.00000
     12       8.6813      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5175      1.00000
      2      -5.1666      1.00000
      3      -3.2012      1.00000
      4      -0.7577      1.00000
      5      -0.2214      1.00000
      6       1.0700      1.00000
      7       2.8583      0.14712
      8       3.0711     -0.02609
      9       5.5258     -0.00000
     10       6.4927     -0.00000
     11       8.2697      0.00000
     12       8.6813      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5175      1.00000
      2      -5.1666      1.00000
      3      -3.2012      1.00000
      4      -0.7577      1.00000
      5      -0.2214      1.00000
      6       1.0700      1.00000
      7       2.8583      0.14712
      8       3.0711     -0.02609
      9       5.5258     -0.00000
     10       6.4927     -0.00000
     11       8.2697      0.00000
     12       8.6813      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8078      1.00000
      2      -3.7785      1.00000
      3      -2.4931      1.00000
      4      -2.4459      1.00000
      5      -0.8106      1.00000
      6       0.0379      1.00000
      7       2.3586      1.00723
      8       2.6176      0.97155
      9       5.2593     -0.00000
     10       5.6529     -0.00000
     11       8.4173      0.00000
     12       8.9920      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8078      1.00000
      2      -3.7785      1.00000
      3      -2.4931      1.00000
      4      -2.4459      1.00000
      5      -0.8106      1.00000
      6       0.0379      1.00000
      7       2.3586      1.00723
      8       2.6176      0.97155
      9       5.2593     -0.00000
     10       5.6529     -0.00000
     11       8.4173      0.00000
     12       8.9920      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8078      1.00000
      2      -3.7785      1.00000
      3      -2.4931      1.00000
      4      -2.4459      1.00000
      5      -0.8106      1.00000
      6       0.0379      1.00000
      7       2.3586      1.00723
      8       2.6176      0.97155
      9       5.2593     -0.00000
     10       5.6529     -0.00000
     11       8.4173      0.00000
     12       8.9920      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4364      1.00000
      2      -9.1000      1.00000
      3      -7.1389      1.00000
      4      -4.3511      1.00000
      5      -1.0433      1.00000
      6       2.8376      0.21143
      7       5.2555     -0.00000
      8       7.2497     -0.00000
      9       7.3841     -0.00000
     10       9.9366      0.00000
     11       9.9686      0.00000
     12      10.8593      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4364      1.00000
      2      -9.1000      1.00000
      3      -7.1389      1.00000
      4      -4.3511      1.00000
      5      -1.0433      1.00000
      6       2.8376      0.21143
      7       5.2555     -0.00000
      8       7.2497     -0.00000
      9       7.3841     -0.00000
     10       9.9366      0.00000
     11       9.9686      0.00000
     12      10.8484      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4364      1.00000
      2      -9.1000      1.00000
      3      -7.1389      1.00000
      4      -4.3511      1.00000
      5      -1.0433      1.00000
      6       2.8376      0.21143
      7       5.2555     -0.00000
      8       7.2497     -0.00000
      9       7.3841     -0.00000
     10       9.9366      0.00000
     11       9.9686      0.00000
     12      10.8551      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2335      1.00000
      2      -7.8926      1.00000
      3      -5.9244      1.00000
      4      -3.1238      1.00000
      5       0.1503      1.00000
      6       3.8568     -0.00000
      7       5.6169     -0.00000
      8       6.4161     -0.00000
      9       6.9399     -0.00000
     10       8.0077     -0.00000
     11       8.3982      0.00000
     12       8.5530      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2335      1.00000
      2      -7.8926      1.00000
      3      -5.9244      1.00000
      4      -3.1238      1.00000
      5       0.1503      1.00000
      6       3.8568     -0.00000
      7       5.6169     -0.00000
      8       6.4161     -0.00000
      9       6.9399     -0.00000
     10       8.0077     -0.00000
     11       8.3982      0.00000
     12       8.5530      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2335      1.00000
      2      -7.8926      1.00000
      3      -5.9244      1.00000
      4      -3.1238      1.00000
      5       0.1503      1.00000
      6       3.8568     -0.00000
      7       5.6169     -0.00000
      8       6.4161     -0.00000
      9       6.9399     -0.00000
     10       8.0077     -0.00000
     11       8.3982      0.00000
     12       8.5530      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2335      1.00000
      2      -7.8926      1.00000
      3      -5.9244      1.00000
      4      -3.1238      1.00000
      5       0.1503      1.00000
      6       3.8568     -0.00000
      7       5.6169     -0.00000
      8       6.4161     -0.00000
      9       6.9399     -0.00000
     10       8.0077     -0.00000
     11       8.3982      0.00000
     12       8.5530      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2335      1.00000
      2      -7.8926      1.00000
      3      -5.9244      1.00000
      4      -3.1238      1.00000
      5       0.1503      1.00000
      6       3.8568     -0.00000
      7       5.6169     -0.00000
      8       6.4161     -0.00000
      9       6.9399     -0.00000
     10       8.0077     -0.00000
     11       8.3982      0.00000
     12       8.5530      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2335      1.00000
      2      -7.8926      1.00000
      3      -5.9244      1.00000
      4      -3.1238      1.00000
      5       0.1503      1.00000
      6       3.8568     -0.00000
      7       5.6169     -0.00000
      8       6.4161     -0.00000
      9       6.9399     -0.00000
     10       8.0077     -0.00000
     11       8.3982      0.00000
     12       8.5530      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4244      1.00000
      2      -6.0766      1.00000
      3      -4.1034      1.00000
      4      -1.3270      1.00000
      5       1.3686      1.00000
      6       2.1584      1.00008
      7       3.1392     -0.01169
      8       4.8910     -0.00000
      9       5.6123     -0.00000
     10       7.0898     -0.00000
     11       7.4599     -0.00000
     12       8.0172     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4244      1.00000
      2      -6.0766      1.00000
      3      -4.1034      1.00000
      4      -1.3270      1.00000
      5       1.3686      1.00000
      6       2.1584      1.00008
      7       3.1392     -0.01169
      8       4.8910     -0.00000
      9       5.6123     -0.00000
     10       7.0898     -0.00000
     11       7.4599     -0.00000
     12       8.0172     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4244      1.00000
      2      -6.0766      1.00000
      3      -4.1034      1.00000
      4      -1.3270      1.00000
      5       1.3686      1.00000
      6       2.1584      1.00008
      7       3.1392     -0.01169
      8       4.8910     -0.00000
      9       5.6123     -0.00000
     10       7.0898     -0.00000
     11       7.4599     -0.00000
     12       8.0172     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4244      1.00000
      2      -6.0766      1.00000
      3      -4.1034      1.00000
      4      -1.3270      1.00000
      5       1.3686      1.00000
      6       2.1584      1.00008
      7       3.1392     -0.01169
      8       4.8910     -0.00000
      9       5.6123     -0.00000
     10       7.0898     -0.00000
     11       7.4599     -0.00000
     12       8.0172     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4244      1.00000
      2      -6.0766      1.00000
      3      -4.1034      1.00000
      4      -1.3270      1.00000
      5       1.3686      1.00000
      6       2.1584      1.00008
      7       3.1392     -0.01169
      8       4.8910     -0.00000
      9       5.6123     -0.00000
     10       7.0898     -0.00000
     11       7.4599     -0.00000
     12       8.0172     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4244      1.00000
      2      -6.0766      1.00000
      3      -4.1034      1.00000
      4      -1.3270      1.00000
      5       1.3686      1.00000
      6       2.1584      1.00008
      7       3.1392     -0.01169
      8       4.8910     -0.00000
      9       5.6123     -0.00000
     10       7.0898     -0.00000
     11       7.4599     -0.00000
     12       8.0172     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0029      1.00000
      2      -3.6548      1.00000
      3      -1.9940      1.00000
      4      -1.7610      1.00000
      5      -0.6185      1.00000
      6       1.0845      1.00000
      7       1.7262      1.00000
      8       4.1109     -0.00000
      9       4.3492     -0.00000
     10       6.5852     -0.00000
     11       7.0459     -0.00000
     12       7.8150     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0029      1.00000
      2      -3.6548      1.00000
      3      -1.9940      1.00000
      4      -1.7610      1.00000
      5      -0.6185      1.00000
      6       1.0845      1.00000
      7       1.7262      1.00000
      8       4.1109     -0.00000
      9       4.3492     -0.00000
     10       6.5852     -0.00000
     11       7.0459     -0.00000
     12       7.8150     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0029      1.00000
      2      -3.6548      1.00000
      3      -1.9940      1.00000
      4      -1.7610      1.00000
      5      -0.6185      1.00000
      6       1.0845      1.00000
      7       1.7262      1.00000
      8       4.1109     -0.00000
      9       4.3492     -0.00000
     10       6.5852     -0.00000
     11       7.0459     -0.00000
     12       7.8150     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0029      1.00000
      2      -3.6548      1.00000
      3      -1.9940      1.00000
      4      -1.7610      1.00000
      5      -0.6185      1.00000
      6       1.0845      1.00000
      7       1.7262      1.00000
      8       4.1109     -0.00000
      9       4.3492     -0.00000
     10       6.5852     -0.00000
     11       7.0459     -0.00000
     12       7.8150     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0029      1.00000
      2      -3.6548      1.00000
      3      -1.9940      1.00000
      4      -1.7610      1.00000
      5      -0.6185      1.00000
      6       1.0845      1.00000
      7       1.7262      1.00000
      8       4.1109     -0.00000
      9       4.3492     -0.00000
     10       6.5852     -0.00000
     11       7.0459     -0.00000
     12       7.8150     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0029      1.00000
      2      -3.6548      1.00000
      3      -1.9940      1.00000
      4      -1.7610      1.00000
      5      -0.6185      1.00000
      6       1.0845      1.00000
      7       1.7262      1.00000
      8       4.1109     -0.00000
      9       4.3492     -0.00000
     10       6.5852     -0.00000
     11       7.0459     -0.00000
     12       7.8150     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7263      1.00000
      2      -6.3800      1.00000
      3      -4.4061      1.00000
      4      -1.6105      1.00000
      5       1.5668      1.00000
      6       4.0074     -0.00000
      7       4.2641     -0.00000
      8       5.2903     -0.00000
      9       5.5142     -0.00000
     10       5.9903     -0.00000
     11       7.0944     -0.00000
     12       7.3944     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7263      1.00000
      2      -6.3800      1.00000
      3      -4.4061      1.00000
      4      -1.6105      1.00000
      5       1.5668      1.00000
      6       4.0074     -0.00000
      7       4.2641     -0.00000
      8       5.2903     -0.00000
      9       5.5142     -0.00000
     10       5.9903     -0.00000
     11       7.0944     -0.00000
     12       7.3944     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7263      1.00000
      2      -6.3800      1.00000
      3      -4.4061      1.00000
      4      -1.6105      1.00000
      5       1.5668      1.00000
      6       4.0074     -0.00000
      7       4.2641     -0.00000
      8       5.2903     -0.00000
      9       5.5142     -0.00000
     10       5.9903     -0.00000
     11       7.0944     -0.00000
     12       7.3944     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6082      1.00000
      2      -4.2593      1.00000
      3      -2.3005      1.00000
      4       0.1108      1.00000
      5       0.6608      1.00000
      6       1.9036      1.00000
      7       3.1677     -0.00771
      8       3.6662     -0.00000
      9       4.0115     -0.00000
     10       4.8320     -0.00000
     11       6.3511     -0.00000
     12       6.8983     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6082      1.00000
      2      -4.2593      1.00000
      3      -2.3005      1.00000
      4       0.1108      1.00000
      5       0.6608      1.00000
      6       1.9036      1.00000
      7       3.1677     -0.00771
      8       3.6662     -0.00000
      9       4.0115     -0.00000
     10       4.8320     -0.00000
     11       6.3511     -0.00000
     12       6.8983     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6082      1.00000
      2      -4.2593      1.00000
      3      -2.3005      1.00000
      4       0.1108      1.00000
      5       0.6608      1.00000
      6       1.9036      1.00000
      7       3.1677     -0.00771
      8       3.6662     -0.00000
      9       4.0115     -0.00000
     10       4.8320     -0.00000
     11       6.3511     -0.00000
     12       6.8983     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6082      1.00000
      2      -4.2593      1.00000
      3      -2.3005      1.00000
      4       0.1108      1.00000
      5       0.6608      1.00000
      6       1.9036      1.00000
      7       3.1677     -0.00771
      8       3.6662     -0.00000
      9       4.0115     -0.00000
     10       4.8320     -0.00000
     11       6.3511     -0.00000
     12       6.8983     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6082      1.00000
      2      -4.2593      1.00000
      3      -2.3005      1.00000
      4       0.1108      1.00000
      5       0.6608      1.00000
      6       1.9036      1.00000
      7       3.1677     -0.00771
      8       3.6662     -0.00000
      9       4.0115     -0.00000
     10       4.8320     -0.00000
     11       6.3511     -0.00000
     12       6.8983     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6082      1.00000
      2      -4.2593      1.00000
      3      -2.3005      1.00000
      4       0.1108      1.00000
      5       0.6608      1.00000
      6       1.9036      1.00000
      7       3.1677     -0.00771
      8       3.6662     -0.00000
      9       4.0114     -0.00000
     10       4.8320     -0.00000
     11       6.3511     -0.00000
     12       6.8983     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9028      1.00000
      2      -2.8651      1.00000
      3      -1.5935      1.00000
      4      -1.5600      1.00000
      5       0.0490      1.00000
      6       0.9168      1.00000
      7       2.7066      0.73903
      8       2.9739     -0.02961
      9       3.8402     -0.00000
     10       4.7726     -0.00000
     11       6.1547     -0.00000
     12       6.4657     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9028      1.00000
      2      -2.8651      1.00000
      3      -1.5935      1.00000
      4      -1.5600      1.00000
      5       0.0490      1.00000
      6       0.9168      1.00000
      7       2.7066      0.73903
      8       2.9739     -0.02961
      9       3.8402     -0.00000
     10       4.7726     -0.00000
     11       6.1547     -0.00000
     12       6.4657     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9028      1.00000
      2      -2.8651      1.00000
      3      -1.5935      1.00000
      4      -1.5600      1.00000
      5       0.0490      1.00000
      6       0.9168      1.00000
      7       2.7066      0.73903
      8       2.9739     -0.02961
      9       3.8402     -0.00000
     10       4.7726     -0.00000
     11       6.1547     -0.00000
     12       6.4657     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1836      1.00000
      2      -1.8563      1.00000
      3      -0.2216      1.00000
      4      -0.1860      1.00000
      5      -0.0660      1.00000
      6       0.9793      1.00000
      7       1.2748      1.00000
      8       2.4490      1.02418
      9       3.6656     -0.00000
     10       3.8152     -0.00000
     11       5.9513     -0.00000
     12       6.1611     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1836      1.00000
      2      -1.8563      1.00000
      3      -0.2216      1.00000
      4      -0.1860      1.00000
      5      -0.0660      1.00000
      6       0.9793      1.00000
      7       1.2748      1.00000
      8       2.4490      1.02418
      9       3.6656     -0.00000
     10       3.8152     -0.00000
     11       5.9513     -0.00000
     12       6.1627     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1836      1.00000
      2      -1.8563      1.00000
      3      -0.2216      1.00000
      4      -0.1860      1.00000
      5      -0.0660      1.00000
      6       0.9793      1.00000
      7       1.2748      1.00000
      8       2.4490      1.02418
      9       3.6656     -0.00000
     10       3.8152     -0.00000
     11       5.9513     -0.00000
     12       6.1637     -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
  8.085  13.803  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.803  23.557  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.803  23.557  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.402 -62.169  -0.000  -0.129  -0.000   0.000  -0.014   0.000
-62.169  33.205   0.000   0.060   0.000  -0.000   0.009  -0.000
 -0.000   0.000   2.099  -0.000   0.000  -0.326   0.000  -0.000
 -0.129   0.060  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.6885: real time    114.5907
    FORNL :  cpu time      0.3422: real time      0.3478
    FORCOR:  cpu time      1.8831: real time      1.8944
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.246E-05 0.606E-06 0.155E+03   0.410E-13 0.247E-13 -.154E+03   0.213E-05 -.700E-06 -.112E+01
   -.371E-05 -.774E-07 0.509E+02   -.138E-12 -.800E-13 -.513E+02   0.448E-05 0.424E-07 0.515E+00
   -.130E-05 0.522E-06 -.527E+02   0.134E-12 0.858E-13 0.529E+02   0.140E-05 -.329E-06 -.228E+00
   0.909E-06 0.393E-06 -.153E+03   -.359E-13 -.257E-13 0.153E+03   -.824E-06 -.583E-06 0.824E+00
 -----------------------------------------------------------------------------------------------
   -.414E-05 0.309E-05 -.137E-01   0.721E-15 0.484E-14 0.000E+00   0.719E-05 -.157E-05 -.101E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.156421
      1.42873      0.82488      2.33311         0.000001     -0.000000      0.142372
      2.85746      1.64976      4.65660         0.000000      0.000000      0.000294
      0.00000      0.00000      7.05377        -0.000000     -0.000000      0.013754
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000001     -0.023652


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97647646 eV

  energy  without entropy=      -10.97720964  energy(sigma->0) =      -10.97672086
 
 d Force = 0.4030527E-05[ 0.384E-05, 0.422E-05]  d Energy = 0.3418478E-05 0.612E-06
 d Force = 0.5753538E-01[ 0.575E-01, 0.575E-01]  d Ewald  = 0.5753538E-01-0.164E-10


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


    POTLOK:  cpu time      1.8816: real time      1.8932


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.913E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0415
 eigenvalue spectrum of G is  0.0415


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


    WAVPRE:  cpu time      0.0054: real time      0.0440
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0338: real time      0.0340
    POTLOK:  cpu time      1.8815: real time      1.8938
    EDDIAG:  cpu time    154.8524: real time    156.2613
    CHARGE:  cpu time      0.1542: real time      0.1557
 writing wavefunctions
     LOOP+:  cpu time   1681.7888: real time   1697.1636


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


    POTLOK:  cpu time      0.6433: real time      0.6492
    SETDIJ:  cpu time      1.2286: real time      1.2341
    TRIAL :  cpu time    155.0787: real time    156.4741
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    157.1119: real time    158.5217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6357584E-03  (-0.1994717E-02)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020620 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69822770
  -Hartree energ DENC   =      -501.05387267
  -exchange      EXHF   =        26.42407709
  -V(xc)+E(xc)   XCENC  =       -66.91343786
  PAW double counting   =     81899.88233080   -81819.11493728
  entropy T*S    EENTRO =         0.00073994
  eigenvalues    EBANDS =       -34.80834779
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97583682 eV

  energy without entropy =      -10.97657676  energy(sigma->0) =      -10.97608347
  exchange ACFDT corr.  =        -0.00159078  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2341: real time      1.2397
    TRIAL :  cpu time    154.7242: real time    156.1164
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1544: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    156.7582: real time    158.1634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4434891E-03  (-0.4817659E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020618 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69822770
  -Hartree energ DENC   =      -501.05752672
  -exchange      EXHF   =        26.42434384
  -V(xc)+E(xc)   XCENC  =       -66.91337551
  PAW double counting   =     81898.74635517   -81817.97896997
  entropy T*S    EENTRO =         0.00073349
  eigenvalues    EBANDS =       -34.80550791
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97628031 eV

  energy without entropy =      -10.97701380  energy(sigma->0) =      -10.97652481
  exchange ACFDT corr.  =        -0.00156428  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6488
    SETDIJ:  cpu time      1.2361: real time      1.2415
    TRIAL :  cpu time    154.6577: real time    156.0582
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1543: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    156.6940: real time    158.1072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4428274E-04  (-0.5129711E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020622 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69822770
  -Hartree energ DENC   =      -501.04619829
  -exchange      EXHF   =        26.42424620
  -V(xc)+E(xc)   XCENC  =       -66.91340824
  PAW double counting   =     81899.35249206   -81818.58510699
  entropy T*S    EENTRO =         0.00070463
  eigenvalues    EBANDS =       -34.81674367
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97632459 eV

  energy without entropy =      -10.97702923  energy(sigma->0) =      -10.97655947
  exchange ACFDT corr.  =        -0.00156772  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2322: real time      1.2377
    TRIAL :  cpu time    154.3849: real time    155.7845
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.4170: real time    157.8296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9726922E-04  (-0.2503680E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020622 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69822770
  -Hartree energ DENC   =      -501.03707497
  -exchange      EXHF   =        26.42403423
  -V(xc)+E(xc)   XCENC  =       -66.91346592
  PAW double counting   =     81900.50758510   -81819.74020831
  entropy T*S    EENTRO =         0.00070982
  eigenvalues    EBANDS =       -34.82565748
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642186 eV

  energy without entropy =      -10.97713168  energy(sigma->0) =      -10.97665847
  exchange ACFDT corr.  =        -0.00158305  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2316: real time      1.2384
    TRIAL :  cpu time    154.4301: real time    155.8198
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.4618: real time    157.8656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2230905E-04  (-0.1314718E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020619 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69822770
  -Hartree energ DENC   =      -501.04382485
  -exchange      EXHF   =        26.42407602
  -V(xc)+E(xc)   XCENC  =       -66.91345350
  PAW double counting   =     81900.53589540   -81819.76852477
  entropy T*S    EENTRO =         0.00072652
  eigenvalues    EBANDS =       -34.81898315
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644417 eV

  energy without entropy =      -10.97717069  energy(sigma->0) =      -10.97668635
  exchange ACFDT corr.  =        -0.00158032  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6491
    SETDIJ:  cpu time      1.2264: real time      1.2319
    TRIAL :  cpu time    154.7862: real time    156.1736
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1532: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time    156.8116: real time    158.2126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2118418E-04  (-0.1016036E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020620 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69822770
  -Hartree energ DENC   =      -501.05190320
  -exchange      EXHF   =        26.42419494
  -V(xc)+E(xc)   XCENC  =       -66.91342156
  PAW double counting   =     81900.17719193   -81819.40981414
  entropy T*S    EENTRO =         0.00072416
  eigenvalues    EBANDS =       -34.81110069
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646536 eV

  energy without entropy =      -10.97718952  energy(sigma->0) =      -10.97670674
  exchange ACFDT corr.  =        -0.00157148  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6485
    SETDIJ:  cpu time      1.2323: real time      1.2380
    TRIAL :  cpu time    154.7175: real time    156.1062
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.7502: real time    158.1517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8727598E-05  (-0.3385622E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020621 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69822770
  -Hartree energ DENC   =      -501.04999375
  -exchange      EXHF   =        26.42418145
  -V(xc)+E(xc)   XCENC  =       -66.91342534
  PAW double counting   =     81900.48454846   -81819.71717838
  entropy T*S    EENTRO =         0.00071510
  eigenvalues    EBANDS =       -34.81299154
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647408 eV

  energy without entropy =      -10.97718919  energy(sigma->0) =      -10.97671245
  exchange ACFDT corr.  =        -0.00157274  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2321: real time      1.2382
    TRIAL :  cpu time    154.3729: real time    155.7460
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time    154.4800: real time    155.8745
    CHARGE:  cpu time      0.1539: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time    310.8846: real time    313.6654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4384041E-05  (-0.3717489E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020620 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.69822770
  -Hartree energ DENC   =      -501.04506911
  -exchange      EXHF   =        26.42412580
  -V(xc)+E(xc)   XCENC  =       -66.91344172
  PAW double counting   =     81900.98165474   -81820.21428282
  entropy T*S    EENTRO =         0.00071588
  eigenvalues    EBANDS =       -34.81783557
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647847 eV

  energy without entropy =      -10.97719435  energy(sigma->0) =      -10.97671709
  exchange ACFDT corr.  =        -0.00157755  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0486


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4836       2 -70.3956       3 -70.3958       4 -70.4837
 
 
 
 E-fermi :   2.7645     XC(G=0):  -4.7906     alpha+bet : -8.1680

 Fermi energy:         2.7645078557

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3392      1.00000
      2     -10.0032      1.00000
      3      -8.0482      1.00000
      4      -5.2782      1.00000
      5      -1.9525      1.00000
      6       1.9579      1.00000
      7       4.4963     -0.00000
      8       6.5212     -0.00000
      9       6.6811     -0.00000
     10      10.8143      0.00000
     11      10.8538      0.00000
     12      15.5664      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0389      1.00000
      2      -9.7019      1.00000
      3      -7.7448      1.00000
      4      -4.9688      1.00000
      5      -1.6485      1.00000
      6       2.2595      1.00103
      7       4.7530     -0.00000
      8       6.7707     -0.00000
      9       6.9251     -0.00000
     10      10.9570      0.00000
     11      11.0688      0.00000
     12      11.9884      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0389      1.00000
      2      -9.7019      1.00000
      3      -7.7448      1.00000
      4      -4.9688      1.00000
      5      -1.6485      1.00000
      6       2.2595      1.00103
      7       4.7530     -0.00000
      8       6.7707     -0.00000
      9       6.9251     -0.00000
     10      10.9570      0.00000
     11      11.0688      0.00000
     12      11.9884      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0389      1.00000
      2      -9.7019      1.00000
      3      -7.7448      1.00000
      4      -4.9688      1.00000
      5      -1.6485      1.00000
      6       2.2595      1.00103
      7       4.7530     -0.00000
      8       6.7707     -0.00000
      9       6.9251     -0.00000
     10      10.9570      0.00000
     11      11.0688      0.00000
     12      11.9884      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1376      1.00000
      2      -8.7973      1.00000
      3      -6.8344      1.00000
      4      -4.0442      1.00000
      5      -0.7429      1.00000
      6       3.1114     -0.01710
      7       5.4887     -0.00000
      8       7.2253     -0.00000
      9       7.5759     -0.00000
     10       8.1014     -0.00000
     11       8.7791      0.00000
     12      10.4243      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1376      1.00000
      2      -8.7973      1.00000
      3      -6.8344      1.00000
      4      -4.0442      1.00000
      5      -0.7429      1.00000
      6       3.1114     -0.01710
      7       5.4887     -0.00000
      8       7.2253     -0.00000
      9       7.5759     -0.00000
     10       8.1014     -0.00000
     11       8.7791      0.00000
     12      10.4243      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1376      1.00000
      2      -8.7973      1.00000
      3      -6.8344      1.00000
      4      -4.0442      1.00000
      5      -0.7429      1.00000
      6       3.1114     -0.01710
      7       5.4887     -0.00000
      8       7.2253     -0.00000
      9       7.5759     -0.00000
     10       8.1014     -0.00000
     11       8.7791      0.00000
     12      10.4243      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6330      1.00000
      2      -7.2867      1.00000
      3      -5.3159      1.00000
      4      -2.5180      1.00000
      5       0.7174      1.00000
      6       3.2790     -0.00081
      7       4.5108     -0.00000
      8       5.0065     -0.00000
      9       6.4602     -0.00000
     10       6.9380     -0.00000
     11       8.7005      0.00000
     12       8.9587      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6330      1.00000
      2      -7.2867      1.00000
      3      -5.3159      1.00000
      4      -2.5180      1.00000
      5       0.7174      1.00000
      6       3.2790     -0.00081
      7       4.5108     -0.00000
      8       5.0065     -0.00000
      9       6.4602     -0.00000
     10       6.9380     -0.00000
     11       8.7005      0.00000
     12       8.9748      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6330      1.00000
      2      -7.2867      1.00000
      3      -5.3159      1.00000
      4      -2.5180      1.00000
      5       0.7174      1.00000
      6       3.2790     -0.00081
      7       4.5108     -0.00000
      8       5.0065     -0.00000
      9       6.4602     -0.00000
     10       6.9380     -0.00000
     11       8.7005      0.00000
     12       8.9709      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5193      1.00000
      2      -5.1655      1.00000
      3      -3.2002      1.00000
      4      -0.7592      1.00000
      5      -0.2218      1.00000
      6       1.0706      1.00000
      7       2.8586      0.14694
      8       3.0716     -0.02608
      9       5.5253     -0.00000
     10       6.4927     -0.00000
     11       8.2694      0.00000
     12       8.6812      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5193      1.00000
      2      -5.1655      1.00000
      3      -3.2002      1.00000
      4      -0.7592      1.00000
      5      -0.2218      1.00000
      6       1.0706      1.00000
      7       2.8586      0.14695
      8       3.0716     -0.02608
      9       5.5253     -0.00000
     10       6.4927     -0.00000
     11       8.2694      0.00000
     12       8.6812      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5193      1.00000
      2      -5.1655      1.00000
      3      -3.2002      1.00000
      4      -0.7592      1.00000
      5      -0.2218      1.00000
      6       1.0706      1.00000
      7       2.8586      0.14694
      8       3.0716     -0.02608
      9       5.5253     -0.00000
     10       6.4927     -0.00000
     11       8.2694      0.00000
     12       8.6812      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8098      1.00000
      2      -3.7802      1.00000
      3      -2.4951      1.00000
      4      -2.4417      1.00000
      5      -0.8093      1.00000
      6       0.0388      1.00000
      7       2.3580      1.00722
      8       2.6170      0.97179
      9       5.2593     -0.00000
     10       5.6523     -0.00000
     11       8.4175      0.00000
     12       8.9925      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8098      1.00000
      2      -3.7802      1.00000
      3      -2.4951      1.00000
      4      -2.4417      1.00000
      5      -0.8093      1.00000
      6       0.0388      1.00000
      7       2.3580      1.00722
      8       2.6170      0.97179
      9       5.2593     -0.00000
     10       5.6523     -0.00000
     11       8.4175      0.00000
     12       8.9921      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8098      1.00000
      2      -3.7802      1.00000
      3      -2.4951      1.00000
      4      -2.4417      1.00000
      5      -0.8093      1.00000
      6       0.0388      1.00000
      7       2.3580      1.00722
      8       2.6170      0.97179
      9       5.2593     -0.00000
     10       5.6523     -0.00000
     11       8.4175      0.00000
     12       8.9921      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4381      1.00000
      2      -9.0990      1.00000
      3      -7.1379      1.00000
      4      -4.3518      1.00000
      5      -1.0436      1.00000
      6       2.8377      0.21269
      7       5.2553     -0.00000
      8       7.2498     -0.00000
      9       7.3839     -0.00000
     10       9.9323      0.00000
     11       9.9692      0.00000
     12      10.8713      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4381      1.00000
      2      -9.0990      1.00000
      3      -7.1379      1.00000
      4      -4.3518      1.00000
      5      -1.0436      1.00000
      6       2.8377      0.21269
      7       5.2553     -0.00000
      8       7.2498     -0.00000
      9       7.3839     -0.00000
     10       9.9323      0.00000
     11       9.9691      0.00000
     12      10.8699      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4381      1.00000
      2      -9.0990      1.00000
      3      -7.1379      1.00000
      4      -4.3518      1.00000
      5      -1.0436      1.00000
      6       2.8377      0.21269
      7       5.2553     -0.00000
      8       7.2498     -0.00000
      9       7.3839     -0.00000
     10       9.9323      0.00000
     11       9.9691      0.00000
     12      10.8731      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2352      1.00000
      2      -7.8916      1.00000
      3      -5.9234      1.00000
      4      -3.1245      1.00000
      5       0.1500      1.00000
      6       3.8568     -0.00000
      7       5.6155     -0.00000
      8       6.4156     -0.00000
      9       6.9411     -0.00000
     10       8.0066     -0.00000
     11       8.3985      0.00000
     12       8.5532      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2352      1.00000
      2      -7.8916      1.00000
      3      -5.9234      1.00000
      4      -3.1245      1.00000
      5       0.1500      1.00000
      6       3.8568     -0.00000
      7       5.6154     -0.00000
      8       6.4156     -0.00000
      9       6.9411     -0.00000
     10       8.0066     -0.00000
     11       8.3985      0.00000
     12       8.5532      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2352      1.00000
      2      -7.8916      1.00000
      3      -5.9234      1.00000
      4      -3.1245      1.00000
      5       0.1500      1.00000
      6       3.8568     -0.00000
      7       5.6155     -0.00000
      8       6.4156     -0.00000
      9       6.9411     -0.00000
     10       8.0066     -0.00000
     11       8.3985      0.00000
     12       8.5532      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2352      1.00000
      2      -7.8916      1.00000
      3      -5.9234      1.00000
      4      -3.1245      1.00000
      5       0.1500      1.00000
      6       3.8568     -0.00000
      7       5.6155     -0.00000
      8       6.4156     -0.00000
      9       6.9411     -0.00000
     10       8.0066     -0.00000
     11       8.3985      0.00000
     12       8.5532      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2352      1.00000
      2      -7.8916      1.00000
      3      -5.9234      1.00000
      4      -3.1245      1.00000
      5       0.1500      1.00000
      6       3.8568     -0.00000
      7       5.6155     -0.00000
      8       6.4156     -0.00000
      9       6.9411     -0.00000
     10       8.0066     -0.00000
     11       8.3985      0.00000
     12       8.5532      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2352      1.00000
      2      -7.8916      1.00000
      3      -5.9234      1.00000
      4      -3.1245      1.00000
      5       0.1500      1.00000
      6       3.8568     -0.00000
      7       5.6154     -0.00000
      8       6.4156     -0.00000
      9       6.9411     -0.00000
     10       8.0066     -0.00000
     11       8.3985      0.00000
     12       8.5532      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4262      1.00000
      2      -6.0756      1.00000
      3      -4.1024      1.00000
      4      -1.3277      1.00000
      5       1.3676      1.00000
      6       2.1575      1.00008
      7       3.1400     -0.01170
      8       4.8921     -0.00000
      9       5.6125     -0.00000
     10       7.0883     -0.00000
     11       7.4597     -0.00000
     12       8.0168     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4262      1.00000
      2      -6.0756      1.00000
      3      -4.1024      1.00000
      4      -1.3277      1.00000
      5       1.3676      1.00000
      6       2.1575      1.00008
      7       3.1400     -0.01170
      8       4.8921     -0.00000
      9       5.6125     -0.00000
     10       7.0883     -0.00000
     11       7.4597     -0.00000
     12       8.0168     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4262      1.00000
      2      -6.0756      1.00000
      3      -4.1024      1.00000
      4      -1.3277      1.00000
      5       1.3676      1.00000
      6       2.1575      1.00008
      7       3.1400     -0.01170
      8       4.8921     -0.00000
      9       5.6125     -0.00000
     10       7.0883     -0.00000
     11       7.4597     -0.00000
     12       8.0168     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4262      1.00000
      2      -6.0756      1.00000
      3      -4.1024      1.00000
      4      -1.3277      1.00000
      5       1.3676      1.00000
      6       2.1575      1.00008
      7       3.1400     -0.01170
      8       4.8921     -0.00000
      9       5.6125     -0.00000
     10       7.0883     -0.00000
     11       7.4597     -0.00000
     12       8.0168     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4262      1.00000
      2      -6.0756      1.00000
      3      -4.1024      1.00000
      4      -1.3277      1.00000
      5       1.3676      1.00000
      6       2.1575      1.00008
      7       3.1400     -0.01170
      8       4.8921     -0.00000
      9       5.6125     -0.00000
     10       7.0883     -0.00000
     11       7.4597     -0.00000
     12       8.0168     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4262      1.00000
      2      -6.0756      1.00000
      3      -4.1024      1.00000
      4      -1.3277      1.00000
      5       1.3676      1.00000
      6       2.1575      1.00008
      7       3.1400     -0.01170
      8       4.8921     -0.00000
      9       5.6125     -0.00000
     10       7.0883     -0.00000
     11       7.4597     -0.00000
     12       8.0168     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0048      1.00000
      2      -3.6538      1.00000
      3      -1.9965      1.00000
      4      -1.7592      1.00000
      5      -0.6175      1.00000
      6       1.0846      1.00000
      7       1.7266      1.00000
      8       4.1103     -0.00000
      9       4.3489     -0.00000
     10       6.5839     -0.00000
     11       7.0457     -0.00000
     12       7.8148     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0048      1.00000
      2      -3.6538      1.00000
      3      -1.9965      1.00000
      4      -1.7592      1.00000
      5      -0.6175      1.00000
      6       1.0846      1.00000
      7       1.7266      1.00000
      8       4.1103     -0.00000
      9       4.3489     -0.00000
     10       6.5839     -0.00000
     11       7.0457     -0.00000
     12       7.8148     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0048      1.00000
      2      -3.6538      1.00000
      3      -1.9965      1.00000
      4      -1.7592      1.00000
      5      -0.6175      1.00000
      6       1.0846      1.00000
      7       1.7266      1.00000
      8       4.1103     -0.00000
      9       4.3489     -0.00000
     10       6.5839     -0.00000
     11       7.0457     -0.00000
     12       7.8148     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0048      1.00000
      2      -3.6538      1.00000
      3      -1.9965      1.00000
      4      -1.7592      1.00000
      5      -0.6175      1.00000
      6       1.0846      1.00000
      7       1.7266      1.00000
      8       4.1103     -0.00000
      9       4.3489     -0.00000
     10       6.5839     -0.00000
     11       7.0457     -0.00000
     12       7.8148     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0048      1.00000
      2      -3.6538      1.00000
      3      -1.9965      1.00000
      4      -1.7592      1.00000
      5      -0.6175      1.00000
      6       1.0846      1.00000
      7       1.7266      1.00000
      8       4.1103     -0.00000
      9       4.3489     -0.00000
     10       6.5839     -0.00000
     11       7.0457     -0.00000
     12       7.8148     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0048      1.00000
      2      -3.6538      1.00000
      3      -1.9965      1.00000
      4      -1.7592      1.00000
      5      -0.6175      1.00000
      6       1.0846      1.00000
      7       1.7266      1.00000
      8       4.1103     -0.00000
      9       4.3489     -0.00000
     10       6.5839     -0.00000
     11       7.0457     -0.00000
     12       7.8148     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7280      1.00000
      2      -6.3790      1.00000
      3      -4.4050      1.00000
      4      -1.6112      1.00000
      5       1.5666      1.00000
      6       4.0062     -0.00000
      7       4.2620     -0.00000
      8       5.2916     -0.00000
      9       5.5131     -0.00000
     10       5.9926     -0.00000
     11       7.0953     -0.00000
     12       7.3948     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7280      1.00000
      2      -6.3790      1.00000
      3      -4.4050      1.00000
      4      -1.6112      1.00000
      5       1.5666      1.00000
      6       4.0062     -0.00000
      7       4.2620     -0.00000
      8       5.2916     -0.00000
      9       5.5131     -0.00000
     10       5.9926     -0.00000
     11       7.0953     -0.00000
     12       7.3948     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7280      1.00000
      2      -6.3790      1.00000
      3      -4.4050      1.00000
      4      -1.6112      1.00000
      5       1.5666      1.00000
      6       4.0062     -0.00000
      7       4.2620     -0.00000
      8       5.2916     -0.00000
      9       5.5131     -0.00000
     10       5.9926     -0.00000
     11       7.0953     -0.00000
     12       7.3948     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6100      1.00000
      2      -4.2583      1.00000
      3      -2.2995      1.00000
      4       0.1093      1.00000
      5       0.6603      1.00000
      6       1.9042      1.00000
      7       3.1659     -0.00767
      8       3.6679     -0.00000
      9       4.0110     -0.00000
     10       4.8327     -0.00000
     11       6.3514     -0.00000
     12       6.8989     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6100      1.00000
      2      -4.2583      1.00000
      3      -2.2995      1.00000
      4       0.1093      1.00000
      5       0.6603      1.00000
      6       1.9042      1.00000
      7       3.1659     -0.00767
      8       3.6679     -0.00000
      9       4.0110     -0.00000
     10       4.8327     -0.00000
     11       6.3514     -0.00000
     12       6.8989     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6100      1.00000
      2      -4.2583      1.00000
      3      -2.2995      1.00000
      4       0.1093      1.00000
      5       0.6603      1.00000
      6       1.9042      1.00000
      7       3.1659     -0.00767
      8       3.6679     -0.00000
      9       4.0110     -0.00000
     10       4.8327     -0.00000
     11       6.3514     -0.00000
     12       6.8989     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6100      1.00000
      2      -4.2583      1.00000
      3      -2.2995      1.00000
      4       0.1093      1.00000
      5       0.6603      1.00000
      6       1.9042      1.00000
      7       3.1659     -0.00767
      8       3.6679     -0.00000
      9       4.0110     -0.00000
     10       4.8327     -0.00000
     11       6.3514     -0.00000
     12       6.8989     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6100      1.00000
      2      -4.2583      1.00000
      3      -2.2995      1.00000
      4       0.1093      1.00000
      5       0.6603      1.00000
      6       1.9042      1.00000
      7       3.1659     -0.00767
      8       3.6679     -0.00000
      9       4.0110     -0.00000
     10       4.8327     -0.00000
     11       6.3514     -0.00000
     12       6.8989     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6100      1.00000
      2      -4.2583      1.00000
      3      -2.2995      1.00000
      4       0.1093      1.00000
      5       0.6603      1.00000
      6       1.9042      1.00000
      7       3.1659     -0.00767
      8       3.6679     -0.00000
      9       4.0110     -0.00000
     10       4.8327     -0.00000
     11       6.3514     -0.00000
     12       6.8989     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9048      1.00000
      2      -2.8668      1.00000
      3      -1.5978      1.00000
      4      -1.5535      1.00000
      5       0.0502      1.00000
      6       0.9176      1.00000
      7       2.7039      0.73779
      8       2.9751     -0.02957
      9       3.8399     -0.00000
     10       4.7728     -0.00000
     11       6.1546     -0.00000
     12       6.4672     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9048      1.00000
      2      -2.8668      1.00000
      3      -1.5978      1.00000
      4      -1.5535      1.00000
      5       0.0502      1.00000
      6       0.9176      1.00000
      7       2.7039      0.73779
      8       2.9751     -0.02957
      9       3.8399     -0.00000
     10       4.7728     -0.00000
     11       6.1546     -0.00000
     12       6.4672     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9048      1.00000
      2      -2.8668      1.00000
      3      -1.5978      1.00000
      4      -1.5535      1.00000
      5       0.0502      1.00000
      6       0.9176      1.00000
      7       2.7039      0.73779
      8       2.9751     -0.02957
      9       3.8399     -0.00000
     10       4.7728     -0.00000
     11       6.1546     -0.00000
     12       6.4672     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1855      1.00000
      2      -1.8553      1.00000
      3      -0.2239      1.00000
      4      -0.1900      1.00000
      5      -0.0623      1.00000
      6       0.9810      1.00000
      7       1.2753      1.00000
      8       2.4496      1.02419
      9       3.6668     -0.00000
     10       3.8149     -0.00000
     11       5.9511     -0.00000
     12       6.1571     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1855      1.00000
      2      -1.8553      1.00000
      3      -0.2239      1.00000
      4      -0.1900      1.00000
      5      -0.0623      1.00000
      6       0.9810      1.00000
      7       1.2753      1.00000
      8       2.4496      1.02419
      9       3.6668     -0.00000
     10       3.8149     -0.00000
     11       5.9509     -0.00000
     12       6.1375     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1855      1.00000
      2      -1.8553      1.00000
      3      -0.2239      1.00000
      4      -0.1900      1.00000
      5      -0.0623      1.00000
      6       0.9810      1.00000
      7       1.2753      1.00000
      8       2.4496      1.02419
      9       3.6668     -0.00000
     10       3.8149     -0.00000
     11       5.9508     -0.00000
     12       6.1569     -0.00000
 Fermi energy:         2.7645078557

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3392      1.00000
      2     -10.0032      1.00000
      3      -8.0482      1.00000
      4      -5.2782      1.00000
      5      -1.9525      1.00000
      6       1.9579      1.00000
      7       4.4963     -0.00000
      8       6.5212     -0.00000
      9       6.6811     -0.00000
     10      10.8143      0.00000
     11      10.8538      0.00000
     12      15.5960      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0389      1.00000
      2      -9.7019      1.00000
      3      -7.7448      1.00000
      4      -4.9688      1.00000
      5      -1.6485      1.00000
      6       2.2595      1.00103
      7       4.7530     -0.00000
      8       6.7707     -0.00000
      9       6.9251     -0.00000
     10      10.9570      0.00000
     11      11.0688      0.00000
     12      11.9884      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0389      1.00000
      2      -9.7019      1.00000
      3      -7.7448      1.00000
      4      -4.9688      1.00000
      5      -1.6485      1.00000
      6       2.2595      1.00103
      7       4.7530     -0.00000
      8       6.7707     -0.00000
      9       6.9251     -0.00000
     10      10.9570      0.00000
     11      11.0688      0.00000
     12      11.9884      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0389      1.00000
      2      -9.7019      1.00000
      3      -7.7448      1.00000
      4      -4.9688      1.00000
      5      -1.6485      1.00000
      6       2.2595      1.00103
      7       4.7530     -0.00000
      8       6.7707     -0.00000
      9       6.9251     -0.00000
     10      10.9570      0.00000
     11      11.0688      0.00000
     12      11.9884      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1376      1.00000
      2      -8.7973      1.00000
      3      -6.8344      1.00000
      4      -4.0442      1.00000
      5      -0.7429      1.00000
      6       3.1114     -0.01711
      7       5.4887     -0.00000
      8       7.2253     -0.00000
      9       7.5759     -0.00000
     10       8.1014     -0.00000
     11       8.7791      0.00000
     12      10.4243      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1376      1.00000
      2      -8.7973      1.00000
      3      -6.8344      1.00000
      4      -4.0442      1.00000
      5      -0.7429      1.00000
      6       3.1114     -0.01711
      7       5.4887     -0.00000
      8       7.2253     -0.00000
      9       7.5759     -0.00000
     10       8.1014     -0.00000
     11       8.7791      0.00000
     12      10.4243      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1376      1.00000
      2      -8.7973      1.00000
      3      -6.8344      1.00000
      4      -4.0442      1.00000
      5      -0.7429      1.00000
      6       3.1114     -0.01711
      7       5.4887     -0.00000
      8       7.2253     -0.00000
      9       7.5759     -0.00000
     10       8.1014     -0.00000
     11       8.7791      0.00000
     12      10.4243      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6330      1.00000
      2      -7.2867      1.00000
      3      -5.3159      1.00000
      4      -2.5180      1.00000
      5       0.7174      1.00000
      6       3.2790     -0.00081
      7       4.5108     -0.00000
      8       5.0065     -0.00000
      9       6.4602     -0.00000
     10       6.9380     -0.00000
     11       8.7005      0.00000
     12       9.0461      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6330      1.00000
      2      -7.2867      1.00000
      3      -5.3159      1.00000
      4      -2.5180      1.00000
      5       0.7174      1.00000
      6       3.2790     -0.00081
      7       4.5108     -0.00000
      8       5.0065     -0.00000
      9       6.4602     -0.00000
     10       6.9380     -0.00000
     11       8.7005      0.00000
     12       9.0433      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6330      1.00000
      2      -7.2867      1.00000
      3      -5.3159      1.00000
      4      -2.5180      1.00000
      5       0.7174      1.00000
      6       3.2790     -0.00081
      7       4.5108     -0.00000
      8       5.0065     -0.00000
      9       6.4602     -0.00000
     10       6.9380     -0.00000
     11       8.7005      0.00000
     12       9.0260      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5193      1.00000
      2      -5.1655      1.00000
      3      -3.2002      1.00000
      4      -0.7592      1.00000
      5      -0.2218      1.00000
      6       1.0706      1.00000
      7       2.8586      0.14694
      8       3.0716     -0.02608
      9       5.5253     -0.00000
     10       6.4927     -0.00000
     11       8.2694      0.00000
     12       8.6812      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5193      1.00000
      2      -5.1655      1.00000
      3      -3.2002      1.00000
      4      -0.7592      1.00000
      5      -0.2218      1.00000
      6       1.0706      1.00000
      7       2.8586      0.14694
      8       3.0716     -0.02608
      9       5.5253     -0.00000
     10       6.4927     -0.00000
     11       8.2694      0.00000
     12       8.6812      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5193      1.00000
      2      -5.1655      1.00000
      3      -3.2002      1.00000
      4      -0.7592      1.00000
      5      -0.2218      1.00000
      6       1.0706      1.00000
      7       2.8586      0.14694
      8       3.0716     -0.02608
      9       5.5253     -0.00000
     10       6.4927     -0.00000
     11       8.2694      0.00000
     12       8.6812      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8098      1.00000
      2      -3.7802      1.00000
      3      -2.4951      1.00000
      4      -2.4417      1.00000
      5      -0.8093      1.00000
      6       0.0388      1.00000
      7       2.3580      1.00722
      8       2.6170      0.97179
      9       5.2593     -0.00000
     10       5.6523     -0.00000
     11       8.4175      0.00000
     12       8.9921      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8098      1.00000
      2      -3.7802      1.00000
      3      -2.4951      1.00000
      4      -2.4417      1.00000
      5      -0.8093      1.00000
      6       0.0388      1.00000
      7       2.3580      1.00722
      8       2.6170      0.97179
      9       5.2593     -0.00000
     10       5.6523     -0.00000
     11       8.4175      0.00000
     12       8.9921      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8098      1.00000
      2      -3.7802      1.00000
      3      -2.4951      1.00000
      4      -2.4417      1.00000
      5      -0.8093      1.00000
      6       0.0388      1.00000
      7       2.3580      1.00722
      8       2.6170      0.97179
      9       5.2593     -0.00000
     10       5.6523     -0.00000
     11       8.4175      0.00000
     12       8.9921      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4381      1.00000
      2      -9.0990      1.00000
      3      -7.1379      1.00000
      4      -4.3518      1.00000
      5      -1.0436      1.00000
      6       2.8377      0.21269
      7       5.2553     -0.00000
      8       7.2498     -0.00000
      9       7.3839     -0.00000
     10       9.9323      0.00000
     11       9.9692      0.00000
     12      10.8595      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4381      1.00000
      2      -9.0990      1.00000
      3      -7.1379      1.00000
      4      -4.3518      1.00000
      5      -1.0436      1.00000
      6       2.8377      0.21269
      7       5.2553     -0.00000
      8       7.2498     -0.00000
      9       7.3839     -0.00000
     10       9.9323      0.00000
     11       9.9692      0.00000
     12      10.8463      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4381      1.00000
      2      -9.0990      1.00000
      3      -7.1379      1.00000
      4      -4.3518      1.00000
      5      -1.0436      1.00000
      6       2.8377      0.21269
      7       5.2553     -0.00000
      8       7.2498     -0.00000
      9       7.3839     -0.00000
     10       9.9323      0.00000
     11       9.9692      0.00000
     12      10.8552      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2352      1.00000
      2      -7.8916      1.00000
      3      -5.9234      1.00000
      4      -3.1245      1.00000
      5       0.1500      1.00000
      6       3.8568     -0.00000
      7       5.6155     -0.00000
      8       6.4156     -0.00000
      9       6.9411     -0.00000
     10       8.0066     -0.00000
     11       8.3985      0.00000
     12       8.5532      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2352      1.00000
      2      -7.8916      1.00000
      3      -5.9234      1.00000
      4      -3.1245      1.00000
      5       0.1500      1.00000
      6       3.8568     -0.00000
      7       5.6155     -0.00000
      8       6.4156     -0.00000
      9       6.9411     -0.00000
     10       8.0066     -0.00000
     11       8.3985      0.00000
     12       8.5532      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2352      1.00000
      2      -7.8916      1.00000
      3      -5.9234      1.00000
      4      -3.1245      1.00000
      5       0.1500      1.00000
      6       3.8568     -0.00000
      7       5.6155     -0.00000
      8       6.4156     -0.00000
      9       6.9411     -0.00000
     10       8.0066     -0.00000
     11       8.3985      0.00000
     12       8.5532      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2352      1.00000
      2      -7.8916      1.00000
      3      -5.9234      1.00000
      4      -3.1245      1.00000
      5       0.1500      1.00000
      6       3.8568     -0.00000
      7       5.6155     -0.00000
      8       6.4156     -0.00000
      9       6.9411     -0.00000
     10       8.0066     -0.00000
     11       8.3985      0.00000
     12       8.5532      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2352      1.00000
      2      -7.8916      1.00000
      3      -5.9234      1.00000
      4      -3.1245      1.00000
      5       0.1500      1.00000
      6       3.8568     -0.00000
      7       5.6155     -0.00000
      8       6.4156     -0.00000
      9       6.9411     -0.00000
     10       8.0066     -0.00000
     11       8.3985      0.00000
     12       8.5532      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2352      1.00000
      2      -7.8916      1.00000
      3      -5.9234      1.00000
      4      -3.1245      1.00000
      5       0.1500      1.00000
      6       3.8568     -0.00000
      7       5.6155     -0.00000
      8       6.4156     -0.00000
      9       6.9411     -0.00000
     10       8.0066     -0.00000
     11       8.3985      0.00000
     12       8.5532      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4262      1.00000
      2      -6.0756      1.00000
      3      -4.1024      1.00000
      4      -1.3277      1.00000
      5       1.3676      1.00000
      6       2.1575      1.00008
      7       3.1400     -0.01170
      8       4.8921     -0.00000
      9       5.6125     -0.00000
     10       7.0883     -0.00000
     11       7.4597     -0.00000
     12       8.0168     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4262      1.00000
      2      -6.0756      1.00000
      3      -4.1024      1.00000
      4      -1.3277      1.00000
      5       1.3676      1.00000
      6       2.1575      1.00008
      7       3.1400     -0.01170
      8       4.8921     -0.00000
      9       5.6125     -0.00000
     10       7.0883     -0.00000
     11       7.4597     -0.00000
     12       8.0168     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4262      1.00000
      2      -6.0756      1.00000
      3      -4.1024      1.00000
      4      -1.3277      1.00000
      5       1.3676      1.00000
      6       2.1575      1.00008
      7       3.1400     -0.01170
      8       4.8921     -0.00000
      9       5.6125     -0.00000
     10       7.0883     -0.00000
     11       7.4597     -0.00000
     12       8.0168     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4262      1.00000
      2      -6.0756      1.00000
      3      -4.1024      1.00000
      4      -1.3277      1.00000
      5       1.3676      1.00000
      6       2.1575      1.00008
      7       3.1400     -0.01170
      8       4.8921     -0.00000
      9       5.6125     -0.00000
     10       7.0883     -0.00000
     11       7.4597     -0.00000
     12       8.0168     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4262      1.00000
      2      -6.0756      1.00000
      3      -4.1024      1.00000
      4      -1.3277      1.00000
      5       1.3676      1.00000
      6       2.1575      1.00008
      7       3.1400     -0.01170
      8       4.8921     -0.00000
      9       5.6125     -0.00000
     10       7.0883     -0.00000
     11       7.4597     -0.00000
     12       8.0168     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4262      1.00000
      2      -6.0756      1.00000
      3      -4.1024      1.00000
      4      -1.3277      1.00000
      5       1.3676      1.00000
      6       2.1575      1.00008
      7       3.1400     -0.01170
      8       4.8921     -0.00000
      9       5.6125     -0.00000
     10       7.0883     -0.00000
     11       7.4597     -0.00000
     12       8.0168     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0048      1.00000
      2      -3.6538      1.00000
      3      -1.9965      1.00000
      4      -1.7592      1.00000
      5      -0.6175      1.00000
      6       1.0846      1.00000
      7       1.7266      1.00000
      8       4.1103     -0.00000
      9       4.3489     -0.00000
     10       6.5839     -0.00000
     11       7.0457     -0.00000
     12       7.8148     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0048      1.00000
      2      -3.6538      1.00000
      3      -1.9965      1.00000
      4      -1.7592      1.00000
      5      -0.6175      1.00000
      6       1.0846      1.00000
      7       1.7266      1.00000
      8       4.1103     -0.00000
      9       4.3489     -0.00000
     10       6.5839     -0.00000
     11       7.0457     -0.00000
     12       7.8148     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0048      1.00000
      2      -3.6538      1.00000
      3      -1.9965      1.00000
      4      -1.7592      1.00000
      5      -0.6175      1.00000
      6       1.0846      1.00000
      7       1.7266      1.00000
      8       4.1103     -0.00000
      9       4.3489     -0.00000
     10       6.5839     -0.00000
     11       7.0457     -0.00000
     12       7.8148     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0048      1.00000
      2      -3.6538      1.00000
      3      -1.9965      1.00000
      4      -1.7592      1.00000
      5      -0.6175      1.00000
      6       1.0846      1.00000
      7       1.7266      1.00000
      8       4.1103     -0.00000
      9       4.3489     -0.00000
     10       6.5839     -0.00000
     11       7.0457     -0.00000
     12       7.8148     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0048      1.00000
      2      -3.6538      1.00000
      3      -1.9965      1.00000
      4      -1.7592      1.00000
      5      -0.6175      1.00000
      6       1.0846      1.00000
      7       1.7266      1.00000
      8       4.1103     -0.00000
      9       4.3489     -0.00000
     10       6.5839     -0.00000
     11       7.0457     -0.00000
     12       7.8148     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0048      1.00000
      2      -3.6538      1.00000
      3      -1.9965      1.00000
      4      -1.7592      1.00000
      5      -0.6175      1.00000
      6       1.0846      1.00000
      7       1.7266      1.00000
      8       4.1103     -0.00000
      9       4.3489     -0.00000
     10       6.5839     -0.00000
     11       7.0457     -0.00000
     12       7.8148     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7280      1.00000
      2      -6.3790      1.00000
      3      -4.4050      1.00000
      4      -1.6112      1.00000
      5       1.5666      1.00000
      6       4.0062     -0.00000
      7       4.2620     -0.00000
      8       5.2916     -0.00000
      9       5.5131     -0.00000
     10       5.9926     -0.00000
     11       7.0953     -0.00000
     12       7.3948     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7280      1.00000
      2      -6.3790      1.00000
      3      -4.4050      1.00000
      4      -1.6112      1.00000
      5       1.5666      1.00000
      6       4.0062     -0.00000
      7       4.2620     -0.00000
      8       5.2916     -0.00000
      9       5.5131     -0.00000
     10       5.9926     -0.00000
     11       7.0953     -0.00000
     12       7.3948     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7280      1.00000
      2      -6.3790      1.00000
      3      -4.4050      1.00000
      4      -1.6112      1.00000
      5       1.5666      1.00000
      6       4.0062     -0.00000
      7       4.2620     -0.00000
      8       5.2916     -0.00000
      9       5.5131     -0.00000
     10       5.9926     -0.00000
     11       7.0953     -0.00000
     12       7.3948     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6100      1.00000
      2      -4.2583      1.00000
      3      -2.2995      1.00000
      4       0.1093      1.00000
      5       0.6603      1.00000
      6       1.9042      1.00000
      7       3.1659     -0.00767
      8       3.6679     -0.00000
      9       4.0110     -0.00000
     10       4.8327     -0.00000
     11       6.3514     -0.00000
     12       6.8989     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6100      1.00000
      2      -4.2583      1.00000
      3      -2.2995      1.00000
      4       0.1093      1.00000
      5       0.6603      1.00000
      6       1.9042      1.00000
      7       3.1659     -0.00767
      8       3.6679     -0.00000
      9       4.0110     -0.00000
     10       4.8327     -0.00000
     11       6.3513     -0.00000
     12       6.8989     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6100      1.00000
      2      -4.2583      1.00000
      3      -2.2995      1.00000
      4       0.1093      1.00000
      5       0.6603      1.00000
      6       1.9042      1.00000
      7       3.1659     -0.00767
      8       3.6679     -0.00000
      9       4.0110     -0.00000
     10       4.8327     -0.00000
     11       6.3514     -0.00000
     12       6.8989     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6100      1.00000
      2      -4.2583      1.00000
      3      -2.2995      1.00000
      4       0.1093      1.00000
      5       0.6603      1.00000
      6       1.9042      1.00000
      7       3.1659     -0.00767
      8       3.6679     -0.00000
      9       4.0110     -0.00000
     10       4.8327     -0.00000
     11       6.3514     -0.00000
     12       6.8989     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6100      1.00000
      2      -4.2583      1.00000
      3      -2.2995      1.00000
      4       0.1093      1.00000
      5       0.6603      1.00000
      6       1.9042      1.00000
      7       3.1659     -0.00767
      8       3.6679     -0.00000
      9       4.0110     -0.00000
     10       4.8327     -0.00000
     11       6.3513     -0.00000
     12       6.8989     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6100      1.00000
      2      -4.2583      1.00000
      3      -2.2995      1.00000
      4       0.1093      1.00000
      5       0.6603      1.00000
      6       1.9042      1.00000
      7       3.1659     -0.00767
      8       3.6679     -0.00000
      9       4.0110     -0.00000
     10       4.8327     -0.00000
     11       6.3514     -0.00000
     12       6.8989     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9048      1.00000
      2      -2.8668      1.00000
      3      -1.5978      1.00000
      4      -1.5535      1.00000
      5       0.0502      1.00000
      6       0.9176      1.00000
      7       2.7039      0.73779
      8       2.9751     -0.02957
      9       3.8399     -0.00000
     10       4.7728     -0.00000
     11       6.1546     -0.00000
     12       6.4672     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9048      1.00000
      2      -2.8668      1.00000
      3      -1.5978      1.00000
      4      -1.5535      1.00000
      5       0.0502      1.00000
      6       0.9176      1.00000
      7       2.7039      0.73779
      8       2.9751     -0.02957
      9       3.8399     -0.00000
     10       4.7728     -0.00000
     11       6.1546     -0.00000
     12       6.4672     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9048      1.00000
      2      -2.8668      1.00000
      3      -1.5978      1.00000
      4      -1.5535      1.00000
      5       0.0502      1.00000
      6       0.9176      1.00000
      7       2.7039      0.73779
      8       2.9751     -0.02957
      9       3.8399     -0.00000
     10       4.7728     -0.00000
     11       6.1546     -0.00000
     12       6.4672     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1855      1.00000
      2      -1.8553      1.00000
      3      -0.2239      1.00000
      4      -0.1900      1.00000
      5      -0.0623      1.00000
      6       0.9810      1.00000
      7       1.2753      1.00000
      8       2.4496      1.02419
      9       3.6668     -0.00000
     10       3.8149     -0.00000
     11       5.9510     -0.00000
     12       6.1604     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1855      1.00000
      2      -1.8553      1.00000
      3      -0.2239      1.00000
      4      -0.1900      1.00000
      5      -0.0623      1.00000
      6       0.9810      1.00000
      7       1.2753      1.00000
      8       2.4496      1.02419
      9       3.6668     -0.00000
     10       3.8149     -0.00000
     11       5.9510     -0.00000
     12       6.1621     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1855      1.00000
      2      -1.8553      1.00000
      3      -0.2239      1.00000
      4      -0.1900      1.00000
      5      -0.0623      1.00000
      6       0.9810      1.00000
      7       1.2753      1.00000
      8       2.4496      1.02419
      9       3.6668     -0.00000
     10       3.8149     -0.00000
     11       5.9510     -0.00000
     12       6.1631     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.804  23.560   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.397 -62.167  -0.000  -0.128   0.000   0.000  -0.014  -0.000
-62.167  33.203   0.000   0.059  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099  -0.000  -0.000  -0.326   0.000   0.000
 -0.128   0.059  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.8367: real time    114.7277
    FORNL :  cpu time      0.3435: real time      0.3489
    FORCOR:  cpu time      1.8821: real time      1.8933
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.202E-05 -.318E-05 0.155E+03   0.408E-13 0.246E-13 -.154E+03   -.181E-05 0.377E-05 -.112E+01
   0.124E-05 -.162E-05 0.510E+02   -.137E-12 -.799E-13 -.513E+02   -.345E-05 0.956E-06 0.515E+00
   0.141E-05 -.923E-06 -.527E+02   0.139E-12 0.827E-13 0.529E+02   -.906E-06 0.180E-05 -.229E+00
   -.235E-05 -.615E-06 -.153E+03   -.424E-13 -.225E-13 0.153E+03   0.161E-05 0.601E-06 0.823E+00
 -----------------------------------------------------------------------------------------------
   0.555E-05 -.491E-05 0.365E-01   0.721E-15 0.484E-14 0.000E+00   -.456E-05 0.713E-05 -.138E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.166044
      1.42873      0.82488      2.33311        -0.000002     -0.000001      0.152313
      2.85746      1.64976      4.65674         0.000001      0.000001      0.009598
      0.00000      0.00000      7.05394        -0.000000     -0.000000      0.004134
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.022852


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97647847 eV

  energy  without entropy=      -10.97719435  energy(sigma->0) =      -10.97671709
 
 d Force = 0.2173667E-05[ 0.200E-05, 0.235E-05]  d Energy = 0.2004628E-05 0.169E-06
 d Force = 0.3283569E-01[ 0.328E-01, 0.328E-01]  d Ewald  = 0.3283569E-01-0.136E-11


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


    POTLOK:  cpu time      1.8761: real time      1.8878


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.527E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0412
 eigenvalue spectrum of G is  0.0412


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


    WAVPRE:  cpu time      0.0054: real time      0.0610
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0340
    POTLOK:  cpu time      1.8781: real time      1.8900
    EDDIAG:  cpu time    154.5482: real time    155.9429
    CHARGE:  cpu time      0.1539: real time      0.1554
 writing wavefunctions
     LOOP+:  cpu time   1682.9705: real time   1698.2428


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


    POTLOK:  cpu time      0.6440: real time      0.6498
    SETDIJ:  cpu time      1.2357: real time      1.2413
    TRIAL :  cpu time    154.5054: real time    155.8890
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.5469: real time    157.9441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7057906E-03  (-0.2207079E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020651 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.63933468
  -Hartree energ DENC   =      -501.02417536
  -exchange      EXHF   =        26.42415571
  -V(xc)+E(xc)   XCENC  =       -66.91344405
  PAW double counting   =     81899.58840197   -81818.82101076
  entropy T*S    EENTRO =         0.00067752
  eigenvalues    EBANDS =       -34.77921147
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97576829 eV

  energy without entropy =      -10.97644582  energy(sigma->0) =      -10.97599413
  exchange ACFDT corr.  =        -0.00156076  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6486
    SETDIJ:  cpu time      1.2368: real time      1.2423
    TRIAL :  cpu time    154.6725: real time    156.0526
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1543: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    156.7089: real time    158.1019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4908976E-03  (-0.5592320E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020656 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.63933468
  -Hartree energ DENC   =      -500.98172404
  -exchange      EXHF   =        26.42361545
  -V(xc)+E(xc)   XCENC  =       -66.91359729
  PAW double counting   =     81901.82478946   -81821.05739253
  entropy T*S    EENTRO =         0.00067492
  eigenvalues    EBANDS =       -34.82139560
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97625919 eV

  energy without entropy =      -10.97693412  energy(sigma->0) =      -10.97648417
  exchange ACFDT corr.  =        -0.00159821  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2373: real time      1.2428
    TRIAL :  cpu time    154.3618: real time    155.7390
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1545: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    156.3987: real time    157.7887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5091581E-04  (-0.5685163E-03)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020657 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.63933468
  -Hartree energ DENC   =      -500.97044163
  -exchange      EXHF   =        26.42354776
  -V(xc)+E(xc)   XCENC  =       -66.91361932
  PAW double counting   =     81901.70405238   -81820.93665383
  entropy T*S    EENTRO =         0.00070789
  eigenvalues    EBANDS =       -34.83263823
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97631011 eV

  energy without entropy =      -10.97701799  energy(sigma->0) =      -10.97654607
  exchange ACFDT corr.  =        -0.00159970  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2378: real time      1.2433
    TRIAL :  cpu time    154.3352: real time    155.7096
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1541: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    156.3723: real time    157.7600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1090535E-03  (-0.2734420E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020659 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.63933468
  -Hartree energ DENC   =      -500.98481694
  -exchange      EXHF   =        26.42375585
  -V(xc)+E(xc)   XCENC  =       -66.91356142
  PAW double counting   =     81900.41998050   -81819.65257296
  entropy T*S    EENTRO =         0.00070903
  eigenvalues    EBANDS =       -34.81867991
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97641916 eV

  energy without entropy =      -10.97712819  energy(sigma->0) =      -10.97665550
  exchange ACFDT corr.  =        -0.00158227  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6482
    SETDIJ:  cpu time      1.2366: real time      1.2424
    TRIAL :  cpu time    154.4499: real time    155.8351
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1535: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time    156.4862: real time    157.8844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2434164E-04  (-0.1460868E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020662 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.63933468
  -Hartree energ DENC   =      -500.99216221
  -exchange      EXHF   =        26.42377205
  -V(xc)+E(xc)   XCENC  =       -66.91355382
  PAW double counting   =     81900.47891106   -81819.71150100
  entropy T*S    EENTRO =         0.00069391
  eigenvalues    EBANDS =       -34.81138645
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644350 eV

  energy without entropy =      -10.97713741  energy(sigma->0) =      -10.97667481
  exchange ACFDT corr.  =        -0.00158172  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2361: real time      1.2418
    TRIAL :  cpu time    154.1065: real time    155.4972
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1537: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time    156.1421: real time    157.5456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2326802E-04  (-0.1191844E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020660 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.63933468
  -Hartree energ DENC   =      -500.98959535
  -exchange      EXHF   =        26.42367338
  -V(xc)+E(xc)   XCENC  =       -66.91358023
  PAW double counting   =     81901.38205918   -81820.61466342
  entropy T*S    EENTRO =         0.00069439
  eigenvalues    EBANDS =       -34.81382208
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646677 eV

  energy without entropy =      -10.97716116  energy(sigma->0) =      -10.97669823
  exchange ACFDT corr.  =        -0.00158981  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2372: real time      1.2426
    TRIAL :  cpu time    154.6112: real time    155.9993
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.6487: real time    158.0496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1017097E-04  (-0.3721177E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020657 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.63933468
  -Hartree energ DENC   =      -500.98801661
  -exchange      EXHF   =        26.42367105
  -V(xc)+E(xc)   XCENC  =       -66.91358118
  PAW double counting   =     81901.94109810   -81821.17370536
  entropy T*S    EENTRO =         0.00070106
  eigenvalues    EBANDS =       -34.81540518
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647694 eV

  energy without entropy =      -10.97717800  energy(sigma->0) =      -10.97671063
  exchange ACFDT corr.  =        -0.00158961  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6488
    SETDIJ:  cpu time      1.2366: real time      1.2421
    TRIAL :  cpu time    154.6396: real time    156.0286
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.3868: real time    155.8065
    CHARGE:  cpu time      0.1541: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time    311.0630: real time    313.8844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4620379E-05  (-0.4346649E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020656 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.63933468
  -Hartree energ DENC   =      -500.98792507
  -exchange      EXHF   =        26.42369653
  -V(xc)+E(xc)   XCENC  =       -66.91357082
  PAW double counting   =     81902.22641269   -81821.45901882
  entropy T*S    EENTRO =         0.00069921
  eigenvalues    EBANDS =       -34.81555757
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648156 eV

  energy without entropy =      -10.97718077  energy(sigma->0) =      -10.97671463
  exchange ACFDT corr.  =        -0.00158613  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1184


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4519       2 -70.3807       3 -70.4106       4 -70.5152
 
 
 
 E-fermi :   2.7644     XC(G=0):  -4.7906     alpha+bet : -8.1680

 Fermi energy:         2.7643644353

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3369      1.00000
      2     -10.0045      1.00000
      3      -8.0490      1.00000
      4      -5.2781      1.00000
      5      -1.9524      1.00000
      6       1.9567      1.00000
      7       4.4964     -0.00000
      8       6.5211     -0.00000
      9       6.6811     -0.00000
     10      10.8145      0.00000
     11      10.8536      0.00000
     12      15.5687      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0366      1.00000
      2      -9.7032      1.00000
      3      -7.7456      1.00000
      4      -4.9687      1.00000
      5      -1.6485      1.00000
      6       2.2583      1.00102
      7       4.7531     -0.00000
      8       6.7706     -0.00000
      9       6.9251     -0.00000
     10      10.9572      0.00000
     11      11.0688      0.00000
     12      11.9905      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0366      1.00000
      2      -9.7032      1.00000
      3      -7.7456      1.00000
      4      -4.9687      1.00000
      5      -1.6485      1.00000
      6       2.2583      1.00102
      7       4.7531     -0.00000
      8       6.7706     -0.00000
      9       6.9251     -0.00000
     10      10.9572      0.00000
     11      11.0688      0.00000
     12      11.9905      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0366      1.00000
      2      -9.7032      1.00000
      3      -7.7456      1.00000
      4      -4.9687      1.00000
      5      -1.6485      1.00000
      6       2.2583      1.00102
      7       4.7531     -0.00000
      8       6.7706     -0.00000
      9       6.9251     -0.00000
     10      10.9572      0.00000
     11      11.0688      0.00000
     12      11.9905      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1353      1.00000
      2      -8.7986      1.00000
      3      -6.8353      1.00000
      4      -4.0441      1.00000
      5      -0.7428      1.00000
      6       3.1103     -0.01720
      7       5.4888     -0.00000
      8       7.2264     -0.00000
      9       7.5760     -0.00000
     10       8.1028     -0.00000
     11       8.7775      0.00000
     12      10.4234      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1353      1.00000
      2      -8.7986      1.00000
      3      -6.8353      1.00000
      4      -4.0441      1.00000
      5      -0.7428      1.00000
      6       3.1103     -0.01720
      7       5.4888     -0.00000
      8       7.2264     -0.00000
      9       7.5760     -0.00000
     10       8.1028     -0.00000
     11       8.7775      0.00000
     12      10.4234      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1353      1.00000
      2      -8.7986      1.00000
      3      -6.8353      1.00000
      4      -4.0441      1.00000
      5      -0.7428      1.00000
      6       3.1103     -0.01720
      7       5.4888     -0.00000
      8       7.2264     -0.00000
      9       7.5760     -0.00000
     10       8.1028     -0.00000
     11       8.7775      0.00000
     12      10.4234      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6307      1.00000
      2      -7.2880      1.00000
      3      -5.3167      1.00000
      4      -2.5179      1.00000
      5       0.7175      1.00000
      6       3.2810     -0.00081
      7       4.5105     -0.00000
      8       5.0047     -0.00000
      9       6.4594     -0.00000
     10       6.9381     -0.00000
     11       8.7005      0.00000
     12       8.9586      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6307      1.00000
      2      -7.2880      1.00000
      3      -5.3167      1.00000
      4      -2.5179      1.00000
      5       0.7175      1.00000
      6       3.2810     -0.00081
      7       4.5105     -0.00000
      8       5.0047     -0.00000
      9       6.4594     -0.00000
     10       6.9381     -0.00000
     11       8.7005      0.00000
     12       8.9738      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6307      1.00000
      2      -7.2880      1.00000
      3      -5.3167      1.00000
      4      -2.5179      1.00000
      5       0.7175      1.00000
      6       3.2810     -0.00081
      7       4.5105     -0.00000
      8       5.0047     -0.00000
      9       6.4594     -0.00000
     10       6.9381     -0.00000
     11       8.7005      0.00000
     12       8.9698      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5169      1.00000
      2      -5.1668      1.00000
      3      -3.2010      1.00000
      4      -0.7575      1.00000
      5      -0.2214      1.00000
      6       1.0698      1.00000
      7       2.8583      0.14650
      8       3.0711     -0.02603
      9       5.5253     -0.00000
     10       6.4918     -0.00000
     11       8.2695      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5169      1.00000
      2      -5.1668      1.00000
      3      -3.2010      1.00000
      4      -0.7575      1.00000
      5      -0.2214      1.00000
      6       1.0698      1.00000
      7       2.8583      0.14650
      8       3.0711     -0.02603
      9       5.5253     -0.00000
     10       6.4918     -0.00000
     11       8.2695      0.00000
     12       8.6814      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5169      1.00000
      2      -5.1668      1.00000
      3      -3.2010      1.00000
      4      -0.7575      1.00000
      5      -0.2214      1.00000
      6       1.0698      1.00000
      7       2.8583      0.14650
      8       3.0711     -0.02603
      9       5.5253     -0.00000
     10       6.4918     -0.00000
     11       8.2695      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8072      1.00000
      2      -3.7778      1.00000
      3      -2.4933      1.00000
      4      -2.4462      1.00000
      5      -0.8104      1.00000
      6       0.0381      1.00000
      7       2.3581      1.00720
      8       2.6171      0.97212
      9       5.2592     -0.00000
     10       5.6526     -0.00000
     11       8.4166      0.00000
     12       8.9918      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8072      1.00000
      2      -3.7778      1.00000
      3      -2.4933      1.00000
      4      -2.4462      1.00000
      5      -0.8104      1.00000
      6       0.0381      1.00000
      7       2.3581      1.00720
      8       2.6171      0.97212
      9       5.2592     -0.00000
     10       5.6526     -0.00000
     11       8.4166      0.00000
     12       8.9916      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8072      1.00000
      2      -3.7778      1.00000
      3      -2.4933      1.00000
      4      -2.4462      1.00000
      5      -0.8104      1.00000
      6       0.0381      1.00000
      7       2.3581      1.00720
      8       2.6171      0.97212
      9       5.2592     -0.00000
     10       5.6526     -0.00000
     11       8.4166      0.00000
     12       8.9916      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4358      1.00000
      2      -9.1003      1.00000
      3      -7.1388      1.00000
      4      -4.3517      1.00000
      5      -1.0436      1.00000
      6       2.8365      0.21423
      7       5.2554     -0.00000
      8       7.2497     -0.00000
      9       7.3841     -0.00000
     10       9.9373      0.00000
     11       9.9691      0.00000
     12      10.8723      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4358      1.00000
      2      -9.1003      1.00000
      3      -7.1388      1.00000
      4      -4.3517      1.00000
      5      -1.0436      1.00000
      6       2.8365      0.21422
      7       5.2554     -0.00000
      8       7.2497     -0.00000
      9       7.3841     -0.00000
     10       9.9373      0.00000
     11       9.9691      0.00000
     12      10.8663      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4358      1.00000
      2      -9.1003      1.00000
      3      -7.1388      1.00000
      4      -4.3517      1.00000
      5      -1.0436      1.00000
      6       2.8365      0.21422
      7       5.2554     -0.00000
      8       7.2497     -0.00000
      9       7.3841     -0.00000
     10       9.9373      0.00000
     11       9.9691      0.00000
     12      10.8688      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2329      1.00000
      2      -7.8928      1.00000
      3      -5.9242      1.00000
      4      -3.1243      1.00000
      5       0.1501      1.00000
      6       3.8560     -0.00000
      7       5.6172     -0.00000
      8       6.4162     -0.00000
      9       6.9396     -0.00000
     10       8.0080     -0.00000
     11       8.3982      0.00000
     12       8.5531      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2329      1.00000
      2      -7.8928      1.00000
      3      -5.9242      1.00000
      4      -3.1243      1.00000
      5       0.1501      1.00000
      6       3.8560     -0.00000
      7       5.6172     -0.00000
      8       6.4162     -0.00000
      9       6.9396     -0.00000
     10       8.0080     -0.00000
     11       8.3982      0.00000
     12       8.5531      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2329      1.00000
      2      -7.8928      1.00000
      3      -5.9242      1.00000
      4      -3.1243      1.00000
      5       0.1501      1.00000
      6       3.8560     -0.00000
      7       5.6172     -0.00000
      8       6.4162     -0.00000
      9       6.9396     -0.00000
     10       8.0080     -0.00000
     11       8.3982      0.00000
     12       8.5531      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2329      1.00000
      2      -7.8928      1.00000
      3      -5.9242      1.00000
      4      -3.1243      1.00000
      5       0.1501      1.00000
      6       3.8560     -0.00000
      7       5.6172     -0.00000
      8       6.4162     -0.00000
      9       6.9396     -0.00000
     10       8.0080     -0.00000
     11       8.3982      0.00000
     12       8.5531      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2329      1.00000
      2      -7.8928      1.00000
      3      -5.9242      1.00000
      4      -3.1243      1.00000
      5       0.1501      1.00000
      6       3.8560     -0.00000
      7       5.6172     -0.00000
      8       6.4162     -0.00000
      9       6.9396     -0.00000
     10       8.0080     -0.00000
     11       8.3982      0.00000
     12       8.5531      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2329      1.00000
      2      -7.8928      1.00000
      3      -5.9242      1.00000
      4      -3.1243      1.00000
      5       0.1501      1.00000
      6       3.8560     -0.00000
      7       5.6172     -0.00000
      8       6.4162     -0.00000
      9       6.9396     -0.00000
     10       8.0080     -0.00000
     11       8.3982      0.00000
     12       8.5531      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4238      1.00000
      2      -6.0769      1.00000
      3      -4.1032      1.00000
      4      -1.3275      1.00000
      5       1.3690      1.00000
      6       2.1585      1.00008
      7       3.1389     -0.01170
      8       4.8912     -0.00000
      9       5.6116     -0.00000
     10       7.0899     -0.00000
     11       7.4597     -0.00000
     12       8.0173     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4238      1.00000
      2      -6.0769      1.00000
      3      -4.1032      1.00000
      4      -1.3275      1.00000
      5       1.3690      1.00000
      6       2.1585      1.00008
      7       3.1389     -0.01170
      8       4.8912     -0.00000
      9       5.6116     -0.00000
     10       7.0899     -0.00000
     11       7.4597     -0.00000
     12       8.0173     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4238      1.00000
      2      -6.0769      1.00000
      3      -4.1032      1.00000
      4      -1.3275      1.00000
      5       1.3690      1.00000
      6       2.1585      1.00008
      7       3.1389     -0.01170
      8       4.8912     -0.00000
      9       5.6116     -0.00000
     10       7.0899     -0.00000
     11       7.4597     -0.00000
     12       8.0173     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4238      1.00000
      2      -6.0769      1.00000
      3      -4.1032      1.00000
      4      -1.3275      1.00000
      5       1.3690      1.00000
      6       2.1585      1.00008
      7       3.1389     -0.01170
      8       4.8912     -0.00000
      9       5.6116     -0.00000
     10       7.0899     -0.00000
     11       7.4597     -0.00000
     12       8.0173     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4238      1.00000
      2      -6.0769      1.00000
      3      -4.1032      1.00000
      4      -1.3275      1.00000
      5       1.3690      1.00000
      6       2.1585      1.00008
      7       3.1389     -0.01170
      8       4.8912     -0.00000
      9       5.6116     -0.00000
     10       7.0899     -0.00000
     11       7.4597     -0.00000
     12       8.0173     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4238      1.00000
      2      -6.0769      1.00000
      3      -4.1032      1.00000
      4      -1.3275      1.00000
      5       1.3690      1.00000
      6       2.1585      1.00008
      7       3.1389     -0.01170
      8       4.8912     -0.00000
      9       5.6116     -0.00000
     10       7.0899     -0.00000
     11       7.4597     -0.00000
     12       8.0173     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0023      1.00000
      2      -3.6551      1.00000
      3      -1.9933      1.00000
      4      -1.7608      1.00000
      5      -0.6188      1.00000
      6       1.0844      1.00000
      7       1.7261      1.00000
      8       4.1106     -0.00000
      9       4.3489     -0.00000
     10       6.5857     -0.00000
     11       7.0457     -0.00000
     12       7.8146     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0023      1.00000
      2      -3.6551      1.00000
      3      -1.9933      1.00000
      4      -1.7608      1.00000
      5      -0.6188      1.00000
      6       1.0844      1.00000
      7       1.7261      1.00000
      8       4.1106     -0.00000
      9       4.3489     -0.00000
     10       6.5857     -0.00000
     11       7.0457     -0.00000
     12       7.8146     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0023      1.00000
      2      -3.6551      1.00000
      3      -1.9933      1.00000
      4      -1.7608      1.00000
      5      -0.6188      1.00000
      6       1.0844      1.00000
      7       1.7261      1.00000
      8       4.1106     -0.00000
      9       4.3489     -0.00000
     10       6.5857     -0.00000
     11       7.0457     -0.00000
     12       7.8146     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0023      1.00000
      2      -3.6551      1.00000
      3      -1.9933      1.00000
      4      -1.7608      1.00000
      5      -0.6188      1.00000
      6       1.0844      1.00000
      7       1.7261      1.00000
      8       4.1106     -0.00000
      9       4.3489     -0.00000
     10       6.5857     -0.00000
     11       7.0457     -0.00000
     12       7.8146     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0023      1.00000
      2      -3.6551      1.00000
      3      -1.9933      1.00000
      4      -1.7608      1.00000
      5      -0.6188      1.00000
      6       1.0844      1.00000
      7       1.7261      1.00000
      8       4.1106     -0.00000
      9       4.3489     -0.00000
     10       6.5857     -0.00000
     11       7.0457     -0.00000
     12       7.8146     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0023      1.00000
      2      -3.6551      1.00000
      3      -1.9933      1.00000
      4      -1.7608      1.00000
      5      -0.6188      1.00000
      6       1.0844      1.00000
      7       1.7261      1.00000
      8       4.1106     -0.00000
      9       4.3489     -0.00000
     10       6.5857     -0.00000
     11       7.0457     -0.00000
     12       7.8146     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7256      1.00000
      2      -6.3803      1.00000
      3      -4.4059      1.00000
      4      -1.6110      1.00000
      5       1.5667      1.00000
      6       4.0079     -0.00000
      7       4.2647     -0.00000
      8       5.2900     -0.00000
      9       5.5140     -0.00000
     10       5.9896     -0.00000
     11       7.0945     -0.00000
     12       7.3944     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7256      1.00000
      2      -6.3803      1.00000
      3      -4.4059      1.00000
      4      -1.6110      1.00000
      5       1.5667      1.00000
      6       4.0079     -0.00000
      7       4.2647     -0.00000
      8       5.2900     -0.00000
      9       5.5140     -0.00000
     10       5.9896     -0.00000
     11       7.0945     -0.00000
     12       7.3944     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7256      1.00000
      2      -6.3803      1.00000
      3      -4.4059      1.00000
      4      -1.6110      1.00000
      5       1.5667      1.00000
      6       4.0079     -0.00000
      7       4.2647     -0.00000
      8       5.2900     -0.00000
      9       5.5140     -0.00000
     10       5.9896     -0.00000
     11       7.0945     -0.00000
     12       7.3944     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2596      1.00000
      3      -2.3003      1.00000
      4       0.1110      1.00000
      5       0.6609      1.00000
      6       1.9034      1.00000
      7       3.1681     -0.00764
      8       3.6664     -0.00000
      9       4.0114     -0.00000
     10       4.8318     -0.00000
     11       6.3509     -0.00000
     12       6.8982     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2596      1.00000
      3      -2.3003      1.00000
      4       0.1110      1.00000
      5       0.6609      1.00000
      6       1.9034      1.00000
      7       3.1681     -0.00764
      8       3.6664     -0.00000
      9       4.0114     -0.00000
     10       4.8318     -0.00000
     11       6.3509     -0.00000
     12       6.8982     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2596      1.00000
      3      -2.3003      1.00000
      4       0.1110      1.00000
      5       0.6609      1.00000
      6       1.9034      1.00000
      7       3.1681     -0.00764
      8       3.6664     -0.00000
      9       4.0114     -0.00000
     10       4.8318     -0.00000
     11       6.3509     -0.00000
     12       6.8982     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2596      1.00000
      3      -2.3003      1.00000
      4       0.1110      1.00000
      5       0.6609      1.00000
      6       1.9034      1.00000
      7       3.1681     -0.00764
      8       3.6664     -0.00000
      9       4.0114     -0.00000
     10       4.8318     -0.00000
     11       6.3509     -0.00000
     12       6.8982     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2596      1.00000
      3      -2.3003      1.00000
      4       0.1110      1.00000
      5       0.6609      1.00000
      6       1.9034      1.00000
      7       3.1681     -0.00764
      8       3.6664     -0.00000
      9       4.0114     -0.00000
     10       4.8318     -0.00000
     11       6.3509     -0.00000
     12       6.8982     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2596      1.00000
      3      -2.3003      1.00000
      4       0.1110      1.00000
      5       0.6609      1.00000
      6       1.9034      1.00000
      7       3.1681     -0.00764
      8       3.6664     -0.00000
      9       4.0114     -0.00000
     10       4.8318     -0.00000
     11       6.3509     -0.00000
     12       6.8982     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9022      1.00000
      2      -2.8644      1.00000
      3      -1.5936      1.00000
      4      -1.5605      1.00000
      5       0.0492      1.00000
      6       0.9170      1.00000
      7       2.7073      0.73643
      8       2.9735     -0.02954
      9       3.8398     -0.00000
     10       4.7724     -0.00000
     11       6.1545     -0.00000
     12       6.4659     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9022      1.00000
      2      -2.8644      1.00000
      3      -1.5936      1.00000
      4      -1.5605      1.00000
      5       0.0492      1.00000
      6       0.9170      1.00000
      7       2.7073      0.73644
      8       2.9735     -0.02954
      9       3.8398     -0.00000
     10       4.7724     -0.00000
     11       6.1545     -0.00000
     12       6.4658     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9022      1.00000
      2      -2.8644      1.00000
      3      -1.5936      1.00000
      4      -1.5605      1.00000
      5       0.0492      1.00000
      6       0.9170      1.00000
      7       2.7073      0.73643
      8       2.9735     -0.02954
      9       3.8398     -0.00000
     10       4.7724     -0.00000
     11       6.1545     -0.00000
     12       6.4658     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1829      1.00000
      2      -1.8565      1.00000
      3      -0.2209      1.00000
      4      -0.1851      1.00000
      5      -0.0658      1.00000
      6       0.9790      1.00000
      7       1.2746      1.00000
      8       2.4491      1.02425
      9       3.6652     -0.00000
     10       3.8153     -0.00000
     11       5.9509     -0.00000
     12       6.1561     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1829      1.00000
      2      -1.8565      1.00000
      3      -0.2209      1.00000
      4      -0.1851      1.00000
      5      -0.0658      1.00000
      6       0.9790      1.00000
      7       1.2746      1.00000
      8       2.4491      1.02425
      9       3.6652     -0.00000
     10       3.8153     -0.00000
     11       5.9507     -0.00000
     12       6.1349     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1829      1.00000
      2      -1.8565      1.00000
      3      -0.2209      1.00000
      4      -0.1851      1.00000
      5      -0.0658      1.00000
      6       0.9790      1.00000
      7       1.2746      1.00000
      8       2.4491      1.02425
      9       3.6652     -0.00000
     10       3.8153     -0.00000
     11       5.9505     -0.00000
     12       6.1559     -0.00000
 Fermi energy:         2.7643644353

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3369      1.00000
      2     -10.0045      1.00000
      3      -8.0490      1.00000
      4      -5.2781      1.00000
      5      -1.9524      1.00000
      6       1.9567      1.00000
      7       4.4964     -0.00000
      8       6.5211     -0.00000
      9       6.6811     -0.00000
     10      10.8145      0.00000
     11      10.8536      0.00000
     12      15.5958      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0366      1.00000
      2      -9.7032      1.00000
      3      -7.7456      1.00000
      4      -4.9687      1.00000
      5      -1.6485      1.00000
      6       2.2583      1.00102
      7       4.7531     -0.00000
      8       6.7706     -0.00000
      9       6.9251     -0.00000
     10      10.9572      0.00000
     11      11.0688      0.00000
     12      11.9905      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0366      1.00000
      2      -9.7032      1.00000
      3      -7.7456      1.00000
      4      -4.9687      1.00000
      5      -1.6485      1.00000
      6       2.2583      1.00102
      7       4.7531     -0.00000
      8       6.7706     -0.00000
      9       6.9251     -0.00000
     10      10.9572      0.00000
     11      11.0688      0.00000
     12      11.9905      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0366      1.00000
      2      -9.7032      1.00000
      3      -7.7456      1.00000
      4      -4.9687      1.00000
      5      -1.6485      1.00000
      6       2.2583      1.00102
      7       4.7531     -0.00000
      8       6.7706     -0.00000
      9       6.9251     -0.00000
     10      10.9572      0.00000
     11      11.0688      0.00000
     12      11.9905      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1353      1.00000
      2      -8.7986      1.00000
      3      -6.8353      1.00000
      4      -4.0441      1.00000
      5      -0.7428      1.00000
      6       3.1103     -0.01720
      7       5.4888     -0.00000
      8       7.2264     -0.00000
      9       7.5760     -0.00000
     10       8.1028     -0.00000
     11       8.7775      0.00000
     12      10.4234      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1353      1.00000
      2      -8.7986      1.00000
      3      -6.8353      1.00000
      4      -4.0441      1.00000
      5      -0.7428      1.00000
      6       3.1103     -0.01720
      7       5.4888     -0.00000
      8       7.2264     -0.00000
      9       7.5760     -0.00000
     10       8.1028     -0.00000
     11       8.7775      0.00000
     12      10.4234      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1353      1.00000
      2      -8.7986      1.00000
      3      -6.8353      1.00000
      4      -4.0441      1.00000
      5      -0.7428      1.00000
      6       3.1103     -0.01720
      7       5.4888     -0.00000
      8       7.2264     -0.00000
      9       7.5760     -0.00000
     10       8.1028     -0.00000
     11       8.7775      0.00000
     12      10.4234      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6307      1.00000
      2      -7.2880      1.00000
      3      -5.3167      1.00000
      4      -2.5179      1.00000
      5       0.7175      1.00000
      6       3.2810     -0.00081
      7       4.5105     -0.00000
      8       5.0047     -0.00000
      9       6.4594     -0.00000
     10       6.9381     -0.00000
     11       8.7005      0.00000
     12       9.0443      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6307      1.00000
      2      -7.2880      1.00000
      3      -5.3167      1.00000
      4      -2.5179      1.00000
      5       0.7175      1.00000
      6       3.2810     -0.00081
      7       4.5105     -0.00000
      8       5.0047     -0.00000
      9       6.4594     -0.00000
     10       6.9381     -0.00000
     11       8.7005      0.00000
     12       9.0423      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6307      1.00000
      2      -7.2880      1.00000
      3      -5.3167      1.00000
      4      -2.5179      1.00000
      5       0.7175      1.00000
      6       3.2810     -0.00081
      7       4.5105     -0.00000
      8       5.0047     -0.00000
      9       6.4594     -0.00000
     10       6.9381     -0.00000
     11       8.7005      0.00000
     12       9.0250      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5169      1.00000
      2      -5.1668      1.00000
      3      -3.2010      1.00000
      4      -0.7575      1.00000
      5      -0.2214      1.00000
      6       1.0698      1.00000
      7       2.8583      0.14650
      8       3.0711     -0.02603
      9       5.5253     -0.00000
     10       6.4918     -0.00000
     11       8.2695      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5169      1.00000
      2      -5.1668      1.00000
      3      -3.2010      1.00000
      4      -0.7575      1.00000
      5      -0.2214      1.00000
      6       1.0698      1.00000
      7       2.8583      0.14650
      8       3.0711     -0.02603
      9       5.5253     -0.00000
     10       6.4918     -0.00000
     11       8.2695      0.00000
     12       8.6814      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5169      1.00000
      2      -5.1668      1.00000
      3      -3.2010      1.00000
      4      -0.7575      1.00000
      5      -0.2214      1.00000
      6       1.0698      1.00000
      7       2.8583      0.14650
      8       3.0711     -0.02603
      9       5.5253     -0.00000
     10       6.4918     -0.00000
     11       8.2695      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8072      1.00000
      2      -3.7778      1.00000
      3      -2.4933      1.00000
      4      -2.4462      1.00000
      5      -0.8104      1.00000
      6       0.0381      1.00000
      7       2.3581      1.00720
      8       2.6171      0.97212
      9       5.2592     -0.00000
     10       5.6526     -0.00000
     11       8.4166      0.00000
     12       8.9916      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8072      1.00000
      2      -3.7778      1.00000
      3      -2.4933      1.00000
      4      -2.4462      1.00000
      5      -0.8104      1.00000
      6       0.0381      1.00000
      7       2.3581      1.00720
      8       2.6171      0.97212
      9       5.2592     -0.00000
     10       5.6526     -0.00000
     11       8.4166      0.00000
     12       8.9916      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8072      1.00000
      2      -3.7778      1.00000
      3      -2.4933      1.00000
      4      -2.4462      1.00000
      5      -0.8104      1.00000
      6       0.0381      1.00000
      7       2.3581      1.00720
      8       2.6171      0.97212
      9       5.2592     -0.00000
     10       5.6526     -0.00000
     11       8.4166      0.00000
     12       8.9916      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4358      1.00000
      2      -9.1003      1.00000
      3      -7.1388      1.00000
      4      -4.3517      1.00000
      5      -1.0436      1.00000
      6       2.8365      0.21423
      7       5.2554     -0.00000
      8       7.2497     -0.00000
      9       7.3841     -0.00000
     10       9.9373      0.00000
     11       9.9691      0.00000
     12      10.8580      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4358      1.00000
      2      -9.1003      1.00000
      3      -7.1388      1.00000
      4      -4.3517      1.00000
      5      -1.0436      1.00000
      6       2.8365      0.21423
      7       5.2554     -0.00000
      8       7.2497     -0.00000
      9       7.3841     -0.00000
     10       9.9373      0.00000
     11       9.9691      0.00000
     12      10.8481      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4358      1.00000
      2      -9.1003      1.00000
      3      -7.1388      1.00000
      4      -4.3517      1.00000
      5      -1.0436      1.00000
      6       2.8365      0.21423
      7       5.2554     -0.00000
      8       7.2497     -0.00000
      9       7.3841     -0.00000
     10       9.9373      0.00000
     11       9.9691      0.00000
     12      10.8541      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2329      1.00000
      2      -7.8928      1.00000
      3      -5.9242      1.00000
      4      -3.1243      1.00000
      5       0.1501      1.00000
      6       3.8560     -0.00000
      7       5.6172     -0.00000
      8       6.4162     -0.00000
      9       6.9396     -0.00000
     10       8.0080     -0.00000
     11       8.3982      0.00000
     12       8.5531      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2329      1.00000
      2      -7.8928      1.00000
      3      -5.9242      1.00000
      4      -3.1243      1.00000
      5       0.1501      1.00000
      6       3.8560     -0.00000
      7       5.6172     -0.00000
      8       6.4162     -0.00000
      9       6.9396     -0.00000
     10       8.0080     -0.00000
     11       8.3982      0.00000
     12       8.5531      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2329      1.00000
      2      -7.8928      1.00000
      3      -5.9242      1.00000
      4      -3.1243      1.00000
      5       0.1501      1.00000
      6       3.8560     -0.00000
      7       5.6172     -0.00000
      8       6.4162     -0.00000
      9       6.9396     -0.00000
     10       8.0080     -0.00000
     11       8.3982      0.00000
     12       8.5531      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2329      1.00000
      2      -7.8928      1.00000
      3      -5.9242      1.00000
      4      -3.1243      1.00000
      5       0.1501      1.00000
      6       3.8560     -0.00000
      7       5.6172     -0.00000
      8       6.4162     -0.00000
      9       6.9396     -0.00000
     10       8.0080     -0.00000
     11       8.3982      0.00000
     12       8.5531      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2329      1.00000
      2      -7.8928      1.00000
      3      -5.9242      1.00000
      4      -3.1243      1.00000
      5       0.1501      1.00000
      6       3.8560     -0.00000
      7       5.6172     -0.00000
      8       6.4162     -0.00000
      9       6.9396     -0.00000
     10       8.0080     -0.00000
     11       8.3982      0.00000
     12       8.5531      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2329      1.00000
      2      -7.8928      1.00000
      3      -5.9242      1.00000
      4      -3.1243      1.00000
      5       0.1501      1.00000
      6       3.8560     -0.00000
      7       5.6172     -0.00000
      8       6.4162     -0.00000
      9       6.9396     -0.00000
     10       8.0080     -0.00000
     11       8.3982      0.00000
     12       8.5531      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4238      1.00000
      2      -6.0769      1.00000
      3      -4.1032      1.00000
      4      -1.3275      1.00000
      5       1.3690      1.00000
      6       2.1585      1.00008
      7       3.1389     -0.01170
      8       4.8912     -0.00000
      9       5.6116     -0.00000
     10       7.0899     -0.00000
     11       7.4597     -0.00000
     12       8.0173     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4238      1.00000
      2      -6.0769      1.00000
      3      -4.1032      1.00000
      4      -1.3275      1.00000
      5       1.3690      1.00000
      6       2.1585      1.00008
      7       3.1389     -0.01170
      8       4.8912     -0.00000
      9       5.6116     -0.00000
     10       7.0899     -0.00000
     11       7.4597     -0.00000
     12       8.0173     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4238      1.00000
      2      -6.0769      1.00000
      3      -4.1032      1.00000
      4      -1.3275      1.00000
      5       1.3690      1.00000
      6       2.1585      1.00008
      7       3.1389     -0.01170
      8       4.8912     -0.00000
      9       5.6116     -0.00000
     10       7.0899     -0.00000
     11       7.4597     -0.00000
     12       8.0173     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4238      1.00000
      2      -6.0769      1.00000
      3      -4.1032      1.00000
      4      -1.3275      1.00000
      5       1.3690      1.00000
      6       2.1585      1.00008
      7       3.1389     -0.01170
      8       4.8912     -0.00000
      9       5.6116     -0.00000
     10       7.0899     -0.00000
     11       7.4597     -0.00000
     12       8.0173     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4238      1.00000
      2      -6.0769      1.00000
      3      -4.1032      1.00000
      4      -1.3275      1.00000
      5       1.3690      1.00000
      6       2.1585      1.00008
      7       3.1389     -0.01170
      8       4.8912     -0.00000
      9       5.6116     -0.00000
     10       7.0899     -0.00000
     11       7.4597     -0.00000
     12       8.0173     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4238      1.00000
      2      -6.0769      1.00000
      3      -4.1032      1.00000
      4      -1.3275      1.00000
      5       1.3690      1.00000
      6       2.1585      1.00008
      7       3.1389     -0.01170
      8       4.8912     -0.00000
      9       5.6116     -0.00000
     10       7.0899     -0.00000
     11       7.4597     -0.00000
     12       8.0173     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0023      1.00000
      2      -3.6551      1.00000
      3      -1.9933      1.00000
      4      -1.7608      1.00000
      5      -0.6188      1.00000
      6       1.0844      1.00000
      7       1.7261      1.00000
      8       4.1106     -0.00000
      9       4.3489     -0.00000
     10       6.5857     -0.00000
     11       7.0457     -0.00000
     12       7.8146     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0023      1.00000
      2      -3.6551      1.00000
      3      -1.9933      1.00000
      4      -1.7608      1.00000
      5      -0.6188      1.00000
      6       1.0844      1.00000
      7       1.7261      1.00000
      8       4.1106     -0.00000
      9       4.3489     -0.00000
     10       6.5857     -0.00000
     11       7.0457     -0.00000
     12       7.8146     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0023      1.00000
      2      -3.6551      1.00000
      3      -1.9933      1.00000
      4      -1.7608      1.00000
      5      -0.6188      1.00000
      6       1.0844      1.00000
      7       1.7261      1.00000
      8       4.1106     -0.00000
      9       4.3489     -0.00000
     10       6.5857     -0.00000
     11       7.0457     -0.00000
     12       7.8146     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0023      1.00000
      2      -3.6551      1.00000
      3      -1.9933      1.00000
      4      -1.7608      1.00000
      5      -0.6188      1.00000
      6       1.0844      1.00000
      7       1.7261      1.00000
      8       4.1106     -0.00000
      9       4.3489     -0.00000
     10       6.5857     -0.00000
     11       7.0457     -0.00000
     12       7.8146     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0023      1.00000
      2      -3.6551      1.00000
      3      -1.9933      1.00000
      4      -1.7608      1.00000
      5      -0.6188      1.00000
      6       1.0844      1.00000
      7       1.7261      1.00000
      8       4.1106     -0.00000
      9       4.3489     -0.00000
     10       6.5857     -0.00000
     11       7.0457     -0.00000
     12       7.8146     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0023      1.00000
      2      -3.6551      1.00000
      3      -1.9933      1.00000
      4      -1.7608      1.00000
      5      -0.6188      1.00000
      6       1.0844      1.00000
      7       1.7261      1.00000
      8       4.1106     -0.00000
      9       4.3489     -0.00000
     10       6.5857     -0.00000
     11       7.0457     -0.00000
     12       7.8146     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7256      1.00000
      2      -6.3803      1.00000
      3      -4.4059      1.00000
      4      -1.6110      1.00000
      5       1.5667      1.00000
      6       4.0079     -0.00000
      7       4.2647     -0.00000
      8       5.2900     -0.00000
      9       5.5140     -0.00000
     10       5.9896     -0.00000
     11       7.0945     -0.00000
     12       7.3944     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7256      1.00000
      2      -6.3803      1.00000
      3      -4.4059      1.00000
      4      -1.6110      1.00000
      5       1.5667      1.00000
      6       4.0079     -0.00000
      7       4.2647     -0.00000
      8       5.2900     -0.00000
      9       5.5140     -0.00000
     10       5.9896     -0.00000
     11       7.0945     -0.00000
     12       7.3944     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7256      1.00000
      2      -6.3803      1.00000
      3      -4.4059      1.00000
      4      -1.6110      1.00000
      5       1.5667      1.00000
      6       4.0079     -0.00000
      7       4.2647     -0.00000
      8       5.2900     -0.00000
      9       5.5140     -0.00000
     10       5.9896     -0.00000
     11       7.0945     -0.00000
     12       7.3944     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2596      1.00000
      3      -2.3003      1.00000
      4       0.1110      1.00000
      5       0.6609      1.00000
      6       1.9034      1.00000
      7       3.1681     -0.00764
      8       3.6664     -0.00000
      9       4.0114     -0.00000
     10       4.8318     -0.00000
     11       6.3509     -0.00000
     12       6.8982     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2596      1.00000
      3      -2.3003      1.00000
      4       0.1110      1.00000
      5       0.6609      1.00000
      6       1.9034      1.00000
      7       3.1681     -0.00764
      8       3.6664     -0.00000
      9       4.0114     -0.00000
     10       4.8318     -0.00000
     11       6.3509     -0.00000
     12       6.8982     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2596      1.00000
      3      -2.3003      1.00000
      4       0.1110      1.00000
      5       0.6609      1.00000
      6       1.9034      1.00000
      7       3.1681     -0.00764
      8       3.6664     -0.00000
      9       4.0114     -0.00000
     10       4.8318     -0.00000
     11       6.3509     -0.00000
     12       6.8982     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2596      1.00000
      3      -2.3003      1.00000
      4       0.1110      1.00000
      5       0.6609      1.00000
      6       1.9034      1.00000
      7       3.1681     -0.00764
      8       3.6664     -0.00000
      9       4.0114     -0.00000
     10       4.8318     -0.00000
     11       6.3509     -0.00000
     12       6.8982     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2596      1.00000
      3      -2.3003      1.00000
      4       0.1110      1.00000
      5       0.6609      1.00000
      6       1.9034      1.00000
      7       3.1681     -0.00764
      8       3.6664     -0.00000
      9       4.0114     -0.00000
     10       4.8318     -0.00000
     11       6.3509     -0.00000
     12       6.8982     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6076      1.00000
      2      -4.2596      1.00000
      3      -2.3003      1.00000
      4       0.1110      1.00000
      5       0.6609      1.00000
      6       1.9034      1.00000
      7       3.1681     -0.00764
      8       3.6664     -0.00000
      9       4.0114     -0.00000
     10       4.8318     -0.00000
     11       6.3509     -0.00000
     12       6.8982     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9022      1.00000
      2      -2.8644      1.00000
      3      -1.5936      1.00000
      4      -1.5605      1.00000
      5       0.0492      1.00000
      6       0.9170      1.00000
      7       2.7073      0.73643
      8       2.9735     -0.02954
      9       3.8398     -0.00000
     10       4.7724     -0.00000
     11       6.1545     -0.00000
     12       6.4658     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9022      1.00000
      2      -2.8644      1.00000
      3      -1.5936      1.00000
      4      -1.5605      1.00000
      5       0.0492      1.00000
      6       0.9170      1.00000
      7       2.7073      0.73643
      8       2.9735     -0.02955
      9       3.8398     -0.00000
     10       4.7724     -0.00000
     11       6.1545     -0.00000
     12       6.4659     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9022      1.00000
      2      -2.8644      1.00000
      3      -1.5936      1.00000
      4      -1.5605      1.00000
      5       0.0492      1.00000
      6       0.9170      1.00000
      7       2.7073      0.73643
      8       2.9735     -0.02954
      9       3.8398     -0.00000
     10       4.7724     -0.00000
     11       6.1545     -0.00000
     12       6.4658     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1829      1.00000
      2      -1.8565      1.00000
      3      -0.2209      1.00000
      4      -0.1851      1.00000
      5      -0.0658      1.00000
      6       0.9790      1.00000
      7       1.2746      1.00000
      8       2.4491      1.02425
      9       3.6652     -0.00000
     10       3.8153     -0.00000
     11       5.9508     -0.00000
     12       6.1598     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1829      1.00000
      2      -1.8565      1.00000
      3      -0.2209      1.00000
      4      -0.1851      1.00000
      5      -0.0658      1.00000
      6       0.9790      1.00000
      7       1.2746      1.00000
      8       2.4491      1.02425
      9       3.6652     -0.00000
     10       3.8153     -0.00000
     11       5.9507     -0.00000
     12       6.1618     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1829      1.00000
      2      -1.8565      1.00000
      3      -0.2209      1.00000
      4      -0.1851      1.00000
      5      -0.0658      1.00000
      6       0.9790      1.00000
      7       1.2746      1.00000
      8       2.4491      1.02425
      9       3.6652     -0.00000
     10       3.8153     -0.00000
     11       5.9507     -0.00000
     12       6.1630     -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
  8.085  13.803  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.803  23.557  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.803  23.557  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.402 -62.170  -0.000  -0.129  -0.000   0.000  -0.014   0.000
-62.170  33.205   0.000   0.060   0.000  -0.000   0.009  -0.000
 -0.000   0.000   2.099  -0.000   0.000  -0.326   0.000  -0.000
 -0.129   0.060  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.7633: real time    114.6661
    FORNL :  cpu time      0.3444: real time      0.3494
    FORCOR:  cpu time      1.8819: real time      1.8930
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.233E-05 0.557E-06 0.155E+03   0.407E-13 0.243E-13 -.154E+03   0.206E-05 -.716E-06 -.112E+01
   -.444E-05 0.160E-06 0.509E+02   -.128E-12 -.752E-13 -.513E+02   0.487E-05 -.248E-06 0.517E+00
   -.191E-05 0.791E-06 -.527E+02   0.131E-12 0.789E-13 0.529E+02   0.172E-05 -.190E-06 -.230E+00
   0.609E-06 0.830E-06 -.153E+03   -.427E-13 -.231E-13 0.153E+03   -.291E-06 -.120E-05 0.825E+00
 -----------------------------------------------------------------------------------------------
   -.602E-05 0.384E-05 -.159E-01   0.721E-15 0.484E-14 0.000E+00   0.836E-05 -.235E-05 -.991E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.156326
      1.42873      0.82488      2.33311         0.000000     -0.000000      0.142951
      2.85746      1.64976      4.65704         0.000000      0.000001     -0.001026
      0.00000      0.00000      7.05422        -0.000001     -0.000001      0.014402
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000001     -0.025568


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97648156 eV

  energy  without entropy=      -10.97718077  energy(sigma->0) =      -10.97671463
 
 d Force = 0.3898592E-05[ 0.374E-05, 0.406E-05]  d Energy = 0.3093301E-05 0.805E-06
 d Force = 0.5889301E-01[ 0.589E-01, 0.589E-01]  d Ewald  = 0.5889301E-01-0.111E-10


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


    POTLOK:  cpu time      1.8797: real time      1.8913


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.101E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0299
 eigenvalue spectrum of G is  0.0299


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


    WAVPRE:  cpu time      0.0054: real time      0.0532
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0338: real time      0.0340
    POTLOK:  cpu time      1.8804: real time      1.8923
    EDDIAG:  cpu time    154.5278: real time    155.9201
    CHARGE:  cpu time      0.1536: real time      0.1552
 writing wavefunctions
     LOOP+:  cpu time   1681.3601: real time   1696.5540


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


    POTLOK:  cpu time      0.6419: real time      0.6480
    SETDIJ:  cpu time      1.2310: real time      1.2364
    TRIAL :  cpu time    154.5990: real time    155.9932
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1539: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    156.6327: real time    158.0411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7515003E-03  (-0.2355316E-02)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020670 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.61399937
  -Hartree energ DENC   =      -500.96550663
  -exchange      EXHF   =        26.42336334
  -V(xc)+E(xc)   XCENC  =       -66.91365890
  PAW double counting   =     81903.48044382   -81822.71302736
  entropy T*S    EENTRO =         0.00071037
  eigenvalues    EBANDS =       -34.81142725
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97572544 eV

  energy without entropy =      -10.97643582  energy(sigma->0) =      -10.97596223
  exchange ACFDT corr.  =        -0.00161128  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6484
    SETDIJ:  cpu time      1.2356: real time      1.2416
    TRIAL :  cpu time    154.5068: real time    155.9107
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1546: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.5427: real time    157.9599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5240797E-03  (-0.5579689E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020668 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.61399937
  -Hartree energ DENC   =      -500.97317063
  -exchange      EXHF   =        26.42367804
  -V(xc)+E(xc)   XCENC  =       -66.91358154
  PAW double counting   =     81902.14196891   -81821.37455659
  entropy T*S    EENTRO =         0.00070423
  eigenvalues    EBANDS =       -34.80473062
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97624952 eV

  energy without entropy =      -10.97695375  energy(sigma->0) =      -10.97648426
  exchange ACFDT corr.  =        -0.00158181  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2370: real time      1.2430
    TRIAL :  cpu time    154.5060: real time    155.9002
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1540: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    156.5426: real time    157.9502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5137021E-04  (-0.6064118E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020671 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.61399937
  -Hartree energ DENC   =      -500.96304616
  -exchange      EXHF   =        26.42358944
  -V(xc)+E(xc)   XCENC  =       -66.91361116
  PAW double counting   =     81902.77918561   -81822.01177332
  entropy T*S    EENTRO =         0.00067266
  eigenvalues    EBANDS =       -34.81478206
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97630089 eV

  energy without entropy =      -10.97697355  energy(sigma->0) =      -10.97652511
  exchange ACFDT corr.  =        -0.00158509  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2324: real time      1.2382
    TRIAL :  cpu time    154.5916: real time    155.9903
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.6246: real time    158.0361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1156375E-03  (-0.2874589E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020670 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.61399937
  -Hartree energ DENC   =      -500.95262852
  -exchange      EXHF   =        26.42336006
  -V(xc)+E(xc)   XCENC  =       -66.91367490
  PAW double counting   =     81904.09046644   -81823.32306977
  entropy T*S    EENTRO =         0.00067759
  eigenvalues    EBANDS =       -34.82497503
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97641653 eV

  energy without entropy =      -10.97709412  energy(sigma->0) =      -10.97664239
  exchange ACFDT corr.  =        -0.00160187  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6482
    SETDIJ:  cpu time      1.2329: real time      1.2389
    TRIAL :  cpu time    154.4733: real time    155.8757
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.5064: real time    157.9218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2567886E-04  (-0.1556954E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020668 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.61399937
  -Hartree energ DENC   =      -500.95864129
  -exchange      EXHF   =        26.42339993
  -V(xc)+E(xc)   XCENC  =       -66.91366307
  PAW double counting   =     81904.12423512   -81823.35684311
  entropy T*S    EENTRO =         0.00069543
  eigenvalues    EBANDS =       -34.81903990
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644221 eV

  energy without entropy =      -10.97713763  energy(sigma->0) =      -10.97667402
  exchange ACFDT corr.  =        -0.00159927  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6483
    SETDIJ:  cpu time      1.2344: real time      1.2406
    TRIAL :  cpu time    154.7475: real time    156.1431
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1551: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.7825: real time    158.1913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2536712E-04  (-0.1168876E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020668 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.61399937
  -Hartree energ DENC   =      -500.96691010
  -exchange      EXHF   =        26.42352669
  -V(xc)+E(xc)   XCENC  =       -66.91362805
  PAW double counting   =     81903.67191006   -81822.90451074
  entropy T*S    EENTRO =         0.00069309
  eigenvalues    EBANDS =       -34.81098338
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646757 eV

  energy without entropy =      -10.97716067  energy(sigma->0) =      -10.97669861
  exchange ACFDT corr.  =        -0.00158980  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6487
    SETDIJ:  cpu time      1.2332: real time      1.2387
    TRIAL :  cpu time    154.6069: real time    155.9970
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1542: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    156.6397: real time    158.0430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007153E-04  (-0.4014278E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020670 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.61399937
  -Hartree energ DENC   =      -500.96518774
  -exchange      EXHF   =        26.42351364
  -V(xc)+E(xc)   XCENC  =       -66.91363175
  PAW double counting   =     81903.90166323   -81823.13426913
  entropy T*S    EENTRO =         0.00068352
  eigenvalues    EBANDS =       -34.81269151
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647765 eV

  energy without entropy =      -10.97716117  energy(sigma->0) =      -10.97670549
  exchange ACFDT corr.  =        -0.00159105  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6490
    SETDIJ:  cpu time      1.2328: real time      1.2385
    TRIAL :  cpu time    154.7378: real time    156.1340
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.7243: real time    156.1306
    CHARGE:  cpu time      0.1543: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    311.4957: real time    314.3112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5294045E-05  (-0.4292970E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020669 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.61399937
  -Hartree energ DENC   =      -500.96027515
  -exchange      EXHF   =        26.42345546
  -V(xc)+E(xc)   XCENC  =       -66.91364982
  PAW double counting   =     81904.36490200   -81823.59750586
  entropy T*S    EENTRO =         0.00068440
  eigenvalues    EBANDS =       -34.81751901
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648294 eV

  energy without entropy =      -10.97716734  energy(sigma->0) =      -10.97671107
  exchange ACFDT corr.  =        -0.00159614  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0564


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4850       2 -70.3965       3 -70.3955       4 -70.4825
 
 
 
 E-fermi :   2.7643     XC(G=0):  -4.7906     alpha+bet : -8.1680

 Fermi energy:         2.7642923088

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3389      1.00000
      2     -10.0034      1.00000
      3      -8.0480      1.00000
      4      -5.2788      1.00000
      5      -1.9527      1.00000
      6       1.9568      1.00000
      7       4.4962     -0.00000
      8       6.5211     -0.00000
      9       6.6810     -0.00000
     10      10.8140      0.00000
     11      10.8540      0.00000
     12      15.5666      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0386      1.00000
      2      -9.7021      1.00000
      3      -7.7446      1.00000
      4      -4.9694      1.00000
      5      -1.6488      1.00000
      6       2.2585      1.00101
      7       4.7529     -0.00000
      8       6.7707     -0.00000
      9       6.9250     -0.00000
     10      10.9569      0.00000
     11      11.0689      0.00000
     12      11.9887      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0386      1.00000
      2      -9.7021      1.00000
      3      -7.7446      1.00000
      4      -4.9694      1.00000
      5      -1.6488      1.00000
      6       2.2585      1.00101
      7       4.7529     -0.00000
      8       6.7707     -0.00000
      9       6.9250     -0.00000
     10      10.9569      0.00000
     11      11.0689      0.00000
     12      11.9887      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0386      1.00000
      2      -9.7021      1.00000
      3      -7.7446      1.00000
      4      -4.9694      1.00000
      5      -1.6488      1.00000
      6       2.2585      1.00101
      7       4.7529     -0.00000
      8       6.7707     -0.00000
      9       6.9250     -0.00000
     10      10.9569      0.00000
     11      11.0689      0.00000
     12      11.9887      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1372      1.00000
      2      -8.7975      1.00000
      3      -6.8342      1.00000
      4      -4.0448      1.00000
      5      -0.7431      1.00000
      6       3.1105     -0.01726
      7       5.4886     -0.00000
      8       7.2255     -0.00000
      9       7.5759     -0.00000
     10       8.1015     -0.00000
     11       8.7789      0.00000
     12      10.4245      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1372      1.00000
      2      -8.7975      1.00000
      3      -6.8342      1.00000
      4      -4.0448      1.00000
      5      -0.7431      1.00000
      6       3.1105     -0.01726
      7       5.4886     -0.00000
      8       7.2255     -0.00000
      9       7.5759     -0.00000
     10       8.1015     -0.00000
     11       8.7789      0.00000
     12      10.4245      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1372      1.00000
      2      -8.7975      1.00000
      3      -6.8342      1.00000
      4      -4.0448      1.00000
      5      -0.7431      1.00000
      6       3.1105     -0.01726
      7       5.4886     -0.00000
      8       7.2255     -0.00000
      9       7.5759     -0.00000
     10       8.1015     -0.00000
     11       8.7789      0.00000
     12      10.4245      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6326      1.00000
      2      -7.2869      1.00000
      3      -5.3156      1.00000
      4      -2.5186      1.00000
      5       0.7172      1.00000
      6       3.2793     -0.00080
      7       4.5104     -0.00000
      8       5.0060     -0.00000
      9       6.4605     -0.00000
     10       6.9380     -0.00000
     11       8.7002      0.00000
     12       8.9579      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6326      1.00000
      2      -7.2869      1.00000
      3      -5.3156      1.00000
      4      -2.5186      1.00000
      5       0.7172      1.00000
      6       3.2793     -0.00080
      7       4.5104     -0.00000
      8       5.0060     -0.00000
      9       6.4605     -0.00000
     10       6.9380     -0.00000
     11       8.7002      0.00000
     12       8.9715      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6326      1.00000
      2      -7.2869      1.00000
      3      -5.3156      1.00000
      4      -2.5186      1.00000
      5       0.7172      1.00000
      6       3.2793     -0.00080
      7       4.5104     -0.00000
      8       5.0060     -0.00000
      9       6.4605     -0.00000
     10       6.9380     -0.00000
     11       8.7002      0.00000
     12       8.9681      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5189      1.00000
      2      -5.1657      1.00000
      3      -3.1999      1.00000
      4      -0.7592      1.00000
      5      -0.2219      1.00000
      6       1.0705      1.00000
      7       2.8586      0.14636
      8       3.0717     -0.02603
      9       5.5248     -0.00000
     10       6.4920     -0.00000
     11       8.2692      0.00000
     12       8.6812      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5189      1.00000
      2      -5.1657      1.00000
      3      -3.1999      1.00000
      4      -0.7592      1.00000
      5      -0.2219      1.00000
      6       1.0705      1.00000
      7       2.8586      0.14637
      8       3.0717     -0.02603
      9       5.5248     -0.00000
     10       6.4920     -0.00000
     11       8.2692      0.00000
     12       8.6812      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5189      1.00000
      2      -5.1657      1.00000
      3      -3.1999      1.00000
      4      -0.7592      1.00000
      5      -0.2219      1.00000
      6       1.0705      1.00000
      7       2.8586      0.14636
      8       3.0717     -0.02603
      9       5.5248     -0.00000
     10       6.4920     -0.00000
     11       8.2692      0.00000
     12       8.6812      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8094      1.00000
      2      -3.7797      1.00000
      3      -2.4954      1.00000
      4      -2.4417      1.00000
      5      -0.8090      1.00000
      6       0.0390      1.00000
      7       2.3576      1.00719
      8       2.6164      0.97232
      9       5.2592     -0.00000
     10       5.6520     -0.00000
     11       8.4168      0.00000
     12       8.9919      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8094      1.00000
      2      -3.7797      1.00000
      3      -2.4954      1.00000
      4      -2.4417      1.00000
      5      -0.8090      1.00000
      6       0.0390      1.00000
      7       2.3576      1.00719
      8       2.6164      0.97231
      9       5.2592     -0.00000
     10       5.6520     -0.00000
     11       8.4168      0.00000
     12       8.9917      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8094      1.00000
      2      -3.7797      1.00000
      3      -2.4954      1.00000
      4      -2.4417      1.00000
      5      -0.8090      1.00000
      6       0.0390      1.00000
      7       2.3576      1.00719
      8       2.6164      0.97232
      9       5.2592     -0.00000
     10       5.6520     -0.00000
     11       8.4168      0.00000
     12       8.9917      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4377      1.00000
      2      -9.0992      1.00000
      3      -7.1377      1.00000
      4      -4.3523      1.00000
      5      -1.0439      1.00000
      6       2.8367      0.21532
      7       5.2552     -0.00000
      8       7.2497     -0.00000
      9       7.3839     -0.00000
     10       9.9326      0.00000
     11       9.9697      0.00000
     12      10.8691      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4377      1.00000
      2      -9.0992      1.00000
      3      -7.1377      1.00000
      4      -4.3523      1.00000
      5      -1.0439      1.00000
      6       2.8367      0.21531
      7       5.2552     -0.00000
      8       7.2497     -0.00000
      9       7.3839     -0.00000
     10       9.9326      0.00000
     11       9.9696      0.00000
     12      10.8680      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4377      1.00000
      2      -9.0992      1.00000
      3      -7.1377      1.00000
      4      -4.3523      1.00000
      5      -1.0439      1.00000
      6       2.8367      0.21531
      7       5.2552     -0.00000
      8       7.2497     -0.00000
      9       7.3839     -0.00000
     10       9.9326      0.00000
     11       9.9696      0.00000
     12      10.8711      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2349      1.00000
      2      -7.8917      1.00000
      3      -5.9231      1.00000
      4      -3.1250      1.00000
      5       0.1498      1.00000
      6       3.8561     -0.00000
      7       5.6156     -0.00000
      8       6.4157     -0.00000
      9       6.9409     -0.00000
     10       8.0068     -0.00000
     11       8.3986      0.00000
     12       8.5533      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2349      1.00000
      2      -7.8917      1.00000
      3      -5.9231      1.00000
      4      -3.1250      1.00000
      5       0.1498      1.00000
      6       3.8561     -0.00000
      7       5.6156     -0.00000
      8       6.4157     -0.00000
      9       6.9409     -0.00000
     10       8.0068     -0.00000
     11       8.3986      0.00000
     12       8.5533      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2349      1.00000
      2      -7.8917      1.00000
      3      -5.9231      1.00000
      4      -3.1250      1.00000
      5       0.1498      1.00000
      6       3.8561     -0.00000
      7       5.6156     -0.00000
      8       6.4157     -0.00000
      9       6.9409     -0.00000
     10       8.0068     -0.00000
     11       8.3986      0.00000
     12       8.5533      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2349      1.00000
      2      -7.8917      1.00000
      3      -5.9231      1.00000
      4      -3.1250      1.00000
      5       0.1498      1.00000
      6       3.8561     -0.00000
      7       5.6156     -0.00000
      8       6.4157     -0.00000
      9       6.9409     -0.00000
     10       8.0068     -0.00000
     11       8.3986      0.00000
     12       8.5533      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2349      1.00000
      2      -7.8917      1.00000
      3      -5.9231      1.00000
      4      -3.1250      1.00000
      5       0.1498      1.00000
      6       3.8561     -0.00000
      7       5.6156     -0.00000
      8       6.4157     -0.00000
      9       6.9409     -0.00000
     10       8.0068     -0.00000
     11       8.3986      0.00000
     12       8.5533      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2349      1.00000
      2      -7.8917      1.00000
      3      -5.9231      1.00000
      4      -3.1250      1.00000
      5       0.1498      1.00000
      6       3.8561     -0.00000
      7       5.6156     -0.00000
      8       6.4157     -0.00000
      9       6.9409     -0.00000
     10       8.0068     -0.00000
     11       8.3986      0.00000
     12       8.5533      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4258      1.00000
      2      -6.0758      1.00000
      3      -4.1021      1.00000
      4      -1.3282      1.00000
      5       1.3679      1.00000
      6       2.1575      1.00008
      7       3.1398     -0.01170
      8       4.8924     -0.00000
      9       5.6119     -0.00000
     10       7.0883     -0.00000
     11       7.4594     -0.00000
     12       8.0169     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4258      1.00000
      2      -6.0758      1.00000
      3      -4.1021      1.00000
      4      -1.3282      1.00000
      5       1.3679      1.00000
      6       2.1575      1.00008
      7       3.1398     -0.01170
      8       4.8924     -0.00000
      9       5.6119     -0.00000
     10       7.0883     -0.00000
     11       7.4594     -0.00000
     12       8.0169     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4258      1.00000
      2      -6.0758      1.00000
      3      -4.1021      1.00000
      4      -1.3282      1.00000
      5       1.3679      1.00000
      6       2.1575      1.00008
      7       3.1398     -0.01170
      8       4.8924     -0.00000
      9       5.6119     -0.00000
     10       7.0883     -0.00000
     11       7.4594     -0.00000
     12       8.0169     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4258      1.00000
      2      -6.0758      1.00000
      3      -4.1021      1.00000
      4      -1.3282      1.00000
      5       1.3679      1.00000
      6       2.1575      1.00008
      7       3.1398     -0.01170
      8       4.8924     -0.00000
      9       5.6119     -0.00000
     10       7.0883     -0.00000
     11       7.4594     -0.00000
     12       8.0169     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4258      1.00000
      2      -6.0758      1.00000
      3      -4.1021      1.00000
      4      -1.3282      1.00000
      5       1.3679      1.00000
      6       2.1575      1.00008
      7       3.1398     -0.01170
      8       4.8924     -0.00000
      9       5.6119     -0.00000
     10       7.0883     -0.00000
     11       7.4594     -0.00000
     12       8.0169     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4258      1.00000
      2      -6.0758      1.00000
      3      -4.1021      1.00000
      4      -1.3282      1.00000
      5       1.3679      1.00000
      6       2.1575      1.00008
      7       3.1398     -0.01170
      8       4.8924     -0.00000
      9       5.6119     -0.00000
     10       7.0883     -0.00000
     11       7.4594     -0.00000
     12       8.0169     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0043      1.00000
      2      -3.6540      1.00000
      3      -1.9960      1.00000
      4      -1.7589      1.00000
      5      -0.6177      1.00000
      6       1.0844      1.00000
      7       1.7265      1.00000
      8       4.1100     -0.00000
      9       4.3486     -0.00000
     10       6.5842     -0.00000
     11       7.0454     -0.00000
     12       7.8144     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0043      1.00000
      2      -3.6540      1.00000
      3      -1.9960      1.00000
      4      -1.7589      1.00000
      5      -0.6177      1.00000
      6       1.0844      1.00000
      7       1.7265      1.00000
      8       4.1100     -0.00000
      9       4.3486     -0.00000
     10       6.5842     -0.00000
     11       7.0454     -0.00000
     12       7.8144     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0043      1.00000
      2      -3.6540      1.00000
      3      -1.9960      1.00000
      4      -1.7589      1.00000
      5      -0.6177      1.00000
      6       1.0844      1.00000
      7       1.7265      1.00000
      8       4.1100     -0.00000
      9       4.3486     -0.00000
     10       6.5842     -0.00000
     11       7.0454     -0.00000
     12       7.8144     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0043      1.00000
      2      -3.6540      1.00000
      3      -1.9960      1.00000
      4      -1.7589      1.00000
      5      -0.6177      1.00000
      6       1.0844      1.00000
      7       1.7265      1.00000
      8       4.1100     -0.00000
      9       4.3486     -0.00000
     10       6.5842     -0.00000
     11       7.0454     -0.00000
     12       7.8144     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0043      1.00000
      2      -3.6540      1.00000
      3      -1.9960      1.00000
      4      -1.7589      1.00000
      5      -0.6177      1.00000
      6       1.0844      1.00000
      7       1.7265      1.00000
      8       4.1100     -0.00000
      9       4.3486     -0.00000
     10       6.5842     -0.00000
     11       7.0454     -0.00000
     12       7.8144     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0043      1.00000
      2      -3.6540      1.00000
      3      -1.9960      1.00000
      4      -1.7589      1.00000
      5      -0.6177      1.00000
      6       1.0844      1.00000
      7       1.7265      1.00000
      8       4.1100     -0.00000
      9       4.3486     -0.00000
     10       6.5842     -0.00000
     11       7.0454     -0.00000
     12       7.8144     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7276      1.00000
      2      -6.3792      1.00000
      3      -4.4048      1.00000
      4      -1.6117      1.00000
      5       1.5664      1.00000
      6       4.0066     -0.00000
      7       4.2623     -0.00000
      8       5.2914     -0.00000
      9       5.5129     -0.00000
     10       5.9921     -0.00000
     11       7.0955     -0.00000
     12       7.3949     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7276      1.00000
      2      -6.3792      1.00000
      3      -4.4048      1.00000
      4      -1.6117      1.00000
      5       1.5664      1.00000
      6       4.0066     -0.00000
      7       4.2623     -0.00000
      8       5.2914     -0.00000
      9       5.5129     -0.00000
     10       5.9921     -0.00000
     11       7.0955     -0.00000
     12       7.3949     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7276      1.00000
      2      -6.3792      1.00000
      3      -4.4048      1.00000
      4      -1.6117      1.00000
      5       1.5664      1.00000
      6       4.0066     -0.00000
      7       4.2623     -0.00000
      8       5.2914     -0.00000
      9       5.5129     -0.00000
     10       5.9921     -0.00000
     11       7.0955     -0.00000
     12       7.3949     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2584      1.00000
      3      -2.2992      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9041      1.00000
      7       3.1661     -0.00761
      8       3.6682     -0.00000
      9       4.0109     -0.00000
     10       4.8326     -0.00000
     11       6.3512     -0.00000
     12       6.8988     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2584      1.00000
      3      -2.2992      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9041      1.00000
      7       3.1661     -0.00761
      8       3.6682     -0.00000
      9       4.0109     -0.00000
     10       4.8326     -0.00000
     11       6.3512     -0.00000
     12       6.8988     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2584      1.00000
      3      -2.2992      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9041      1.00000
      7       3.1661     -0.00761
      8       3.6682     -0.00000
      9       4.0109     -0.00000
     10       4.8326     -0.00000
     11       6.3512     -0.00000
     12       6.8988     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2584      1.00000
      3      -2.2992      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9041      1.00000
      7       3.1662     -0.00761
      8       3.6682     -0.00000
      9       4.0109     -0.00000
     10       4.8326     -0.00000
     11       6.3512     -0.00000
     12       6.8988     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2584      1.00000
      3      -2.2992      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9041      1.00000
      7       3.1662     -0.00761
      8       3.6682     -0.00000
      9       4.0109     -0.00000
     10       4.8326     -0.00000
     11       6.3512     -0.00000
     12       6.8988     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2584      1.00000
      3      -2.2992      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9041      1.00000
      7       3.1661     -0.00761
      8       3.6682     -0.00000
      9       4.0109     -0.00000
     10       4.8326     -0.00000
     11       6.3512     -0.00000
     12       6.8988     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9044      1.00000
      2      -2.8663      1.00000
      3      -1.5981      1.00000
      4      -1.5534      1.00000
      5       0.0505      1.00000
      6       0.9178      1.00000
      7       2.7042      0.73535
      8       2.9748     -0.02951
      9       3.8395     -0.00000
     10       4.7726     -0.00000
     11       6.1545     -0.00000
     12       6.4675     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9044      1.00000
      2      -2.8663      1.00000
      3      -1.5981      1.00000
      4      -1.5534      1.00000
      5       0.0505      1.00000
      6       0.9178      1.00000
      7       2.7042      0.73535
      8       2.9748     -0.02951
      9       3.8395     -0.00000
     10       4.7726     -0.00000
     11       6.1545     -0.00000
     12       6.4675     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9044      1.00000
      2      -2.8663      1.00000
      3      -1.5981      1.00000
      4      -1.5534      1.00000
      5       0.0505      1.00000
      6       0.9178      1.00000
      7       2.7042      0.73535
      8       2.9748     -0.02951
      9       3.8395     -0.00000
     10       4.7726     -0.00000
     11       6.1545     -0.00000
     12       6.4675     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1850      1.00000
      2      -1.8554      1.00000
      3      -0.2234      1.00000
      4      -0.1895      1.00000
      5      -0.0618      1.00000
      6       0.9808      1.00000
      7       1.2752      1.00000
      8       2.4497      1.02427
      9       3.6666     -0.00000
     10       3.8151     -0.00000
     11       5.9505     -0.00000
     12       6.1551     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1850      1.00000
      2      -1.8554      1.00000
      3      -0.2234      1.00000
      4      -0.1895      1.00000
      5      -0.0618      1.00000
      6       0.9808      1.00000
      7       1.2752      1.00000
      8       2.4497      1.02427
      9       3.6666     -0.00000
     10       3.8151     -0.00000
     11       5.9503     -0.00000
     12       6.1327     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1850      1.00000
      2      -1.8554      1.00000
      3      -0.2234      1.00000
      4      -0.1895      1.00000
      5      -0.0618      1.00000
      6       0.9808      1.00000
      7       1.2752      1.00000
      8       2.4497      1.02427
      9       3.6666     -0.00000
     10       3.8151     -0.00000
     11       5.9503     -0.00000
     12       6.1549     -0.00000
 Fermi energy:         2.7642923088

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3389      1.00000
      2     -10.0034      1.00000
      3      -8.0480      1.00000
      4      -5.2788      1.00000
      5      -1.9527      1.00000
      6       1.9568      1.00000
      7       4.4962     -0.00000
      8       6.5211     -0.00000
      9       6.6810     -0.00000
     10      10.8140      0.00000
     11      10.8540      0.00000
     12      15.5962      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0386      1.00000
      2      -9.7021      1.00000
      3      -7.7446      1.00000
      4      -4.9694      1.00000
      5      -1.6488      1.00000
      6       2.2585      1.00101
      7       4.7529     -0.00000
      8       6.7707     -0.00000
      9       6.9250     -0.00000
     10      10.9569      0.00000
     11      11.0689      0.00000
     12      11.9887      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0386      1.00000
      2      -9.7021      1.00000
      3      -7.7446      1.00000
      4      -4.9694      1.00000
      5      -1.6488      1.00000
      6       2.2585      1.00101
      7       4.7529     -0.00000
      8       6.7707     -0.00000
      9       6.9250     -0.00000
     10      10.9569      0.00000
     11      11.0689      0.00000
     12      11.9887      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0386      1.00000
      2      -9.7021      1.00000
      3      -7.7446      1.00000
      4      -4.9694      1.00000
      5      -1.6488      1.00000
      6       2.2585      1.00101
      7       4.7529     -0.00000
      8       6.7707     -0.00000
      9       6.9250     -0.00000
     10      10.9569      0.00000
     11      11.0689      0.00000
     12      11.9887      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1372      1.00000
      2      -8.7975      1.00000
      3      -6.8342      1.00000
      4      -4.0448      1.00000
      5      -0.7431      1.00000
      6       3.1105     -0.01726
      7       5.4886     -0.00000
      8       7.2255     -0.00000
      9       7.5759     -0.00000
     10       8.1015     -0.00000
     11       8.7789      0.00000
     12      10.4245      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1372      1.00000
      2      -8.7975      1.00000
      3      -6.8342      1.00000
      4      -4.0448      1.00000
      5      -0.7431      1.00000
      6       3.1105     -0.01726
      7       5.4886     -0.00000
      8       7.2255     -0.00000
      9       7.5759     -0.00000
     10       8.1015     -0.00000
     11       8.7789      0.00000
     12      10.4245      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1372      1.00000
      2      -8.7975      1.00000
      3      -6.8342      1.00000
      4      -4.0448      1.00000
      5      -0.7431      1.00000
      6       3.1105     -0.01726
      7       5.4886     -0.00000
      8       7.2255     -0.00000
      9       7.5759     -0.00000
     10       8.1015     -0.00000
     11       8.7789      0.00000
     12      10.4245      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6326      1.00000
      2      -7.2869      1.00000
      3      -5.3156      1.00000
      4      -2.5186      1.00000
      5       0.7172      1.00000
      6       3.2793     -0.00080
      7       4.5104     -0.00000
      8       5.0060     -0.00000
      9       6.4605     -0.00000
     10       6.9380     -0.00000
     11       8.7002      0.00000
     12       9.0436      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6326      1.00000
      2      -7.2869      1.00000
      3      -5.3156      1.00000
      4      -2.5186      1.00000
      5       0.7172      1.00000
      6       3.2793     -0.00080
      7       4.5104     -0.00000
      8       5.0060     -0.00000
      9       6.4605     -0.00000
     10       6.9380     -0.00000
     11       8.7002      0.00000
     12       9.0402      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6326      1.00000
      2      -7.2869      1.00000
      3      -5.3156      1.00000
      4      -2.5186      1.00000
      5       0.7172      1.00000
      6       3.2793     -0.00080
      7       4.5104     -0.00000
      8       5.0060     -0.00000
      9       6.4605     -0.00000
     10       6.9380     -0.00000
     11       8.7002      0.00000
     12       9.0217      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5189      1.00000
      2      -5.1657      1.00000
      3      -3.1999      1.00000
      4      -0.7592      1.00000
      5      -0.2219      1.00000
      6       1.0705      1.00000
      7       2.8586      0.14636
      8       3.0717     -0.02603
      9       5.5248     -0.00000
     10       6.4920     -0.00000
     11       8.2692      0.00000
     12       8.6812      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5189      1.00000
      2      -5.1657      1.00000
      3      -3.1999      1.00000
      4      -0.7592      1.00000
      5      -0.2219      1.00000
      6       1.0705      1.00000
      7       2.8586      0.14636
      8       3.0717     -0.02603
      9       5.5248     -0.00000
     10       6.4920     -0.00000
     11       8.2692      0.00000
     12       8.6812      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5189      1.00000
      2      -5.1657      1.00000
      3      -3.1999      1.00000
      4      -0.7592      1.00000
      5      -0.2219      1.00000
      6       1.0705      1.00000
      7       2.8586      0.14636
      8       3.0717     -0.02603
      9       5.5248     -0.00000
     10       6.4920     -0.00000
     11       8.2692      0.00000
     12       8.6812      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8094      1.00000
      2      -3.7797      1.00000
      3      -2.4954      1.00000
      4      -2.4417      1.00000
      5      -0.8090      1.00000
      6       0.0390      1.00000
      7       2.3576      1.00719
      8       2.6164      0.97232
      9       5.2592     -0.00000
     10       5.6520     -0.00000
     11       8.4168      0.00000
     12       8.9917      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8094      1.00000
      2      -3.7797      1.00000
      3      -2.4954      1.00000
      4      -2.4417      1.00000
      5      -0.8090      1.00000
      6       0.0390      1.00000
      7       2.3576      1.00719
      8       2.6164      0.97232
      9       5.2592     -0.00000
     10       5.6520     -0.00000
     11       8.4168      0.00000
     12       8.9917      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8094      1.00000
      2      -3.7797      1.00000
      3      -2.4954      1.00000
      4      -2.4417      1.00000
      5      -0.8090      1.00000
      6       0.0390      1.00000
      7       2.3576      1.00719
      8       2.6164      0.97232
      9       5.2592     -0.00000
     10       5.6520     -0.00000
     11       8.4168      0.00000
     12       8.9917      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4377      1.00000
      2      -9.0992      1.00000
      3      -7.1377      1.00000
      4      -4.3523      1.00000
      5      -1.0439      1.00000
      6       2.8367      0.21532
      7       5.2552     -0.00000
      8       7.2497     -0.00000
      9       7.3839     -0.00000
     10       9.9326      0.00000
     11       9.9696      0.00000
     12      10.8581      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4377      1.00000
      2      -9.0992      1.00000
      3      -7.1377      1.00000
      4      -4.3523      1.00000
      5      -1.0439      1.00000
      6       2.8367      0.21532
      7       5.2552     -0.00000
      8       7.2497     -0.00000
      9       7.3839     -0.00000
     10       9.9326      0.00000
     11       9.9697      0.00000
     12      10.8458      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4377      1.00000
      2      -9.0992      1.00000
      3      -7.1377      1.00000
      4      -4.3523      1.00000
      5      -1.0439      1.00000
      6       2.8367      0.21532
      7       5.2552     -0.00000
      8       7.2497     -0.00000
      9       7.3839     -0.00000
     10       9.9326      0.00000
     11       9.9696      0.00000
     12      10.8540      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2349      1.00000
      2      -7.8917      1.00000
      3      -5.9231      1.00000
      4      -3.1250      1.00000
      5       0.1498      1.00000
      6       3.8561     -0.00000
      7       5.6156     -0.00000
      8       6.4157     -0.00000
      9       6.9409     -0.00000
     10       8.0068     -0.00000
     11       8.3986      0.00000
     12       8.5533      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2349      1.00000
      2      -7.8917      1.00000
      3      -5.9231      1.00000
      4      -3.1250      1.00000
      5       0.1498      1.00000
      6       3.8561     -0.00000
      7       5.6156     -0.00000
      8       6.4157     -0.00000
      9       6.9409     -0.00000
     10       8.0068     -0.00000
     11       8.3986      0.00000
     12       8.5533      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2349      1.00000
      2      -7.8917      1.00000
      3      -5.9231      1.00000
      4      -3.1250      1.00000
      5       0.1498      1.00000
      6       3.8561     -0.00000
      7       5.6156     -0.00000
      8       6.4157     -0.00000
      9       6.9409     -0.00000
     10       8.0068     -0.00000
     11       8.3986      0.00000
     12       8.5533      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2349      1.00000
      2      -7.8917      1.00000
      3      -5.9231      1.00000
      4      -3.1250      1.00000
      5       0.1498      1.00000
      6       3.8561     -0.00000
      7       5.6156     -0.00000
      8       6.4157     -0.00000
      9       6.9409     -0.00000
     10       8.0068     -0.00000
     11       8.3986      0.00000
     12       8.5533      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2349      1.00000
      2      -7.8917      1.00000
      3      -5.9231      1.00000
      4      -3.1250      1.00000
      5       0.1498      1.00000
      6       3.8561     -0.00000
      7       5.6156     -0.00000
      8       6.4157     -0.00000
      9       6.9409     -0.00000
     10       8.0068     -0.00000
     11       8.3986      0.00000
     12       8.5533      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2349      1.00000
      2      -7.8917      1.00000
      3      -5.9231      1.00000
      4      -3.1250      1.00000
      5       0.1498      1.00000
      6       3.8561     -0.00000
      7       5.6156     -0.00000
      8       6.4157     -0.00000
      9       6.9409     -0.00000
     10       8.0068     -0.00000
     11       8.3986      0.00000
     12       8.5533      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4258      1.00000
      2      -6.0758      1.00000
      3      -4.1021      1.00000
      4      -1.3282      1.00000
      5       1.3679      1.00000
      6       2.1575      1.00008
      7       3.1398     -0.01170
      8       4.8924     -0.00000
      9       5.6119     -0.00000
     10       7.0883     -0.00000
     11       7.4594     -0.00000
     12       8.0169     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4258      1.00000
      2      -6.0758      1.00000
      3      -4.1021      1.00000
      4      -1.3282      1.00000
      5       1.3679      1.00000
      6       2.1575      1.00008
      7       3.1398     -0.01170
      8       4.8924     -0.00000
      9       5.6119     -0.00000
     10       7.0883     -0.00000
     11       7.4594     -0.00000
     12       8.0169     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4258      1.00000
      2      -6.0758      1.00000
      3      -4.1021      1.00000
      4      -1.3282      1.00000
      5       1.3679      1.00000
      6       2.1575      1.00008
      7       3.1398     -0.01170
      8       4.8924     -0.00000
      9       5.6119     -0.00000
     10       7.0883     -0.00000
     11       7.4594     -0.00000
     12       8.0169     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4258      1.00000
      2      -6.0758      1.00000
      3      -4.1021      1.00000
      4      -1.3282      1.00000
      5       1.3679      1.00000
      6       2.1575      1.00008
      7       3.1398     -0.01170
      8       4.8924     -0.00000
      9       5.6119     -0.00000
     10       7.0883     -0.00000
     11       7.4594     -0.00000
     12       8.0169     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4258      1.00000
      2      -6.0758      1.00000
      3      -4.1021      1.00000
      4      -1.3282      1.00000
      5       1.3679      1.00000
      6       2.1575      1.00008
      7       3.1398     -0.01170
      8       4.8924     -0.00000
      9       5.6119     -0.00000
     10       7.0883     -0.00000
     11       7.4594     -0.00000
     12       8.0169     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4258      1.00000
      2      -6.0758      1.00000
      3      -4.1021      1.00000
      4      -1.3282      1.00000
      5       1.3679      1.00000
      6       2.1575      1.00008
      7       3.1398     -0.01170
      8       4.8924     -0.00000
      9       5.6119     -0.00000
     10       7.0883     -0.00000
     11       7.4594     -0.00000
     12       8.0169     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0043      1.00000
      2      -3.6540      1.00000
      3      -1.9960      1.00000
      4      -1.7589      1.00000
      5      -0.6177      1.00000
      6       1.0844      1.00000
      7       1.7265      1.00000
      8       4.1100     -0.00000
      9       4.3486     -0.00000
     10       6.5842     -0.00000
     11       7.0454     -0.00000
     12       7.8144     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0043      1.00000
      2      -3.6540      1.00000
      3      -1.9960      1.00000
      4      -1.7589      1.00000
      5      -0.6177      1.00000
      6       1.0844      1.00000
      7       1.7265      1.00000
      8       4.1100     -0.00000
      9       4.3486     -0.00000
     10       6.5842     -0.00000
     11       7.0454     -0.00000
     12       7.8144     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0043      1.00000
      2      -3.6540      1.00000
      3      -1.9960      1.00000
      4      -1.7589      1.00000
      5      -0.6177      1.00000
      6       1.0844      1.00000
      7       1.7265      1.00000
      8       4.1100     -0.00000
      9       4.3486     -0.00000
     10       6.5842     -0.00000
     11       7.0454     -0.00000
     12       7.8144     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0043      1.00000
      2      -3.6540      1.00000
      3      -1.9960      1.00000
      4      -1.7589      1.00000
      5      -0.6177      1.00000
      6       1.0844      1.00000
      7       1.7265      1.00000
      8       4.1100     -0.00000
      9       4.3486     -0.00000
     10       6.5842     -0.00000
     11       7.0454     -0.00000
     12       7.8144     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0043      1.00000
      2      -3.6540      1.00000
      3      -1.9960      1.00000
      4      -1.7589      1.00000
      5      -0.6177      1.00000
      6       1.0844      1.00000
      7       1.7265      1.00000
      8       4.1100     -0.00000
      9       4.3486     -0.00000
     10       6.5842     -0.00000
     11       7.0454     -0.00000
     12       7.8144     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0043      1.00000
      2      -3.6540      1.00000
      3      -1.9960      1.00000
      4      -1.7589      1.00000
      5      -0.6177      1.00000
      6       1.0844      1.00000
      7       1.7265      1.00000
      8       4.1100     -0.00000
      9       4.3486     -0.00000
     10       6.5842     -0.00000
     11       7.0454     -0.00000
     12       7.8144     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7276      1.00000
      2      -6.3792      1.00000
      3      -4.4048      1.00000
      4      -1.6117      1.00000
      5       1.5664      1.00000
      6       4.0066     -0.00000
      7       4.2623     -0.00000
      8       5.2914     -0.00000
      9       5.5129     -0.00000
     10       5.9921     -0.00000
     11       7.0955     -0.00000
     12       7.3949     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7276      1.00000
      2      -6.3792      1.00000
      3      -4.4048      1.00000
      4      -1.6117      1.00000
      5       1.5664      1.00000
      6       4.0066     -0.00000
      7       4.2623     -0.00000
      8       5.2914     -0.00000
      9       5.5129     -0.00000
     10       5.9921     -0.00000
     11       7.0955     -0.00000
     12       7.3949     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7276      1.00000
      2      -6.3792      1.00000
      3      -4.4048      1.00000
      4      -1.6117      1.00000
      5       1.5664      1.00000
      6       4.0066     -0.00000
      7       4.2623     -0.00000
      8       5.2914     -0.00000
      9       5.5129     -0.00000
     10       5.9921     -0.00000
     11       7.0955     -0.00000
     12       7.3949     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2584      1.00000
      3      -2.2992      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9041      1.00000
      7       3.1662     -0.00761
      8       3.6682     -0.00000
      9       4.0109     -0.00000
     10       4.8326     -0.00000
     11       6.3512     -0.00000
     12       6.8988     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2584      1.00000
      3      -2.2992      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9041      1.00000
      7       3.1661     -0.00761
      8       3.6682     -0.00000
      9       4.0109     -0.00000
     10       4.8326     -0.00000
     11       6.3512     -0.00000
     12       6.8988     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2584      1.00000
      3      -2.2992      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9041      1.00000
      7       3.1661     -0.00761
      8       3.6682     -0.00000
      9       4.0109     -0.00000
     10       4.8326     -0.00000
     11       6.3512     -0.00000
     12       6.8988     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2584      1.00000
      3      -2.2992      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9041      1.00000
      7       3.1661     -0.00761
      8       3.6682     -0.00000
      9       4.0109     -0.00000
     10       4.8326     -0.00000
     11       6.3512     -0.00000
     12       6.8988     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2584      1.00000
      3      -2.2992      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9041      1.00000
      7       3.1661     -0.00761
      8       3.6682     -0.00000
      9       4.0109     -0.00000
     10       4.8326     -0.00000
     11       6.3512     -0.00000
     12       6.8988     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6096      1.00000
      2      -4.2584      1.00000
      3      -2.2992      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9041      1.00000
      7       3.1661     -0.00761
      8       3.6682     -0.00000
      9       4.0109     -0.00000
     10       4.8326     -0.00000
     11       6.3512     -0.00000
     12       6.8988     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9044      1.00000
      2      -2.8663      1.00000
      3      -1.5981      1.00000
      4      -1.5534      1.00000
      5       0.0505      1.00000
      6       0.9178      1.00000
      7       2.7042      0.73535
      8       2.9748     -0.02951
      9       3.8395     -0.00000
     10       4.7726     -0.00000
     11       6.1545     -0.00000
     12       6.4675     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9044      1.00000
      2      -2.8663      1.00000
      3      -1.5981      1.00000
      4      -1.5534      1.00000
      5       0.0505      1.00000
      6       0.9178      1.00000
      7       2.7042      0.73535
      8       2.9748     -0.02951
      9       3.8395     -0.00000
     10       4.7726     -0.00000
     11       6.1545     -0.00000
     12       6.4675     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9044      1.00000
      2      -2.8663      1.00000
      3      -1.5981      1.00000
      4      -1.5534      1.00000
      5       0.0505      1.00000
      6       0.9178      1.00000
      7       2.7042      0.73535
      8       2.9748     -0.02951
      9       3.8395     -0.00000
     10       4.7726     -0.00000
     11       6.1545     -0.00000
     12       6.4675     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1850      1.00000
      2      -1.8554      1.00000
      3      -0.2234      1.00000
      4      -0.1895      1.00000
      5      -0.0618      1.00000
      6       0.9808      1.00000
      7       1.2752      1.00000
      8       2.4497      1.02426
      9       3.6666     -0.00000
     10       3.8151     -0.00000
     11       5.9505     -0.00000
     12       6.1591     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1850      1.00000
      2      -1.8554      1.00000
      3      -0.2234      1.00000
      4      -0.1895      1.00000
      5      -0.0618      1.00000
      6       0.9808      1.00000
      7       1.2752      1.00000
      8       2.4497      1.02426
      9       3.6666     -0.00000
     10       3.8151     -0.00000
     11       5.9505     -0.00000
     12       6.1613     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1850      1.00000
      2      -1.8554      1.00000
      3      -0.2234      1.00000
      4      -0.1895      1.00000
      5      -0.0618      1.00000
      6       0.9808      1.00000
      7       1.2752      1.00000
      8       2.4497      1.02426
      9       3.6666     -0.00000
     10       3.8151     -0.00000
     11       5.9504     -0.00000
     12       6.1624     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.804  23.560   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.397 -62.167  -0.000  -0.127   0.000   0.000  -0.014  -0.000
-62.167  33.203   0.000   0.059  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099  -0.000  -0.000  -0.326   0.000   0.000
 -0.127   0.059  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    113.8698: real time    114.7616
    FORNL :  cpu time      0.3432: real time      0.3486
    FORCOR:  cpu time      1.8737: real time      1.8850
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.364E-05 -.460E-05 0.155E+03   0.413E-13 0.249E-13 -.154E+03   -.360E-05 0.541E-05 -.112E+01
   0.223E-05 -.183E-05 0.509E+02   -.136E-12 -.816E-13 -.513E+02   -.517E-05 0.108E-05 0.517E+00
   0.196E-05 -.766E-06 -.526E+02   0.132E-12 0.817E-13 0.529E+02   -.164E-05 0.203E-05 -.231E+00
   -.215E-05 -.111E-05 -.153E+03   -.367E-13 -.201E-13 0.153E+03   0.133E-05 0.116E-05 0.823E+00
 -----------------------------------------------------------------------------------------------
   0.879E-05 -.720E-05 0.388E-01   0.721E-15 0.484E-14 -.284E-13   -.907E-05 0.967E-05 -.139E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.166785
      1.42873      0.82488      2.33311        -0.000002     -0.000001      0.153694
      2.85746      1.64976      4.65714         0.000002      0.000001      0.009127
      0.00000      0.00000      7.05435        -0.000001     -0.000001      0.003964
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000003      0.025038


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97648294 eV

  energy  without entropy=      -10.97716734  energy(sigma->0) =      -10.97671107
 
 d Force = 0.1614148E-05[ 0.146E-05, 0.176E-05]  d Energy = 0.1378343E-05 0.236E-06
 d Force = 0.2533532E-01[ 0.253E-01, 0.253E-01]  d Ewald  = 0.2533532E-01-0.216E-11


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


    POTLOK:  cpu time      1.8758: real time      1.8874


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.478E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0293
 eigenvalue spectrum of G is  0.0293


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


    WAVPRE:  cpu time      0.0054: real time      0.0710
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0340: real time      0.0342
    POTLOK:  cpu time      1.8754: real time      1.8874
    EDDIAG:  cpu time    154.6464: real time    156.0493
    CHARGE:  cpu time      0.1540: real time      0.1559
 writing wavefunctions
     LOOP+:  cpu time   1682.9673: real time   1698.2716


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


    POTLOK:  cpu time      0.6436: real time      0.6495
    SETDIJ:  cpu time      1.2344: real time      1.2398
    TRIAL :  cpu time    154.3630: real time    155.7344
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1551: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.4028: real time    157.7879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8390450E-03  (-0.2622012E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020700 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.55531161
  -Hartree energ DENC   =      -500.93987698
  -exchange      EXHF   =        26.42350692
  -V(xc)+E(xc)   XCENC  =       -66.91364654
  PAW double counting   =     81902.84836546   -81822.08095434
  entropy T*S    EENTRO =         0.00064469
  eigenvalues    EBANDS =       -34.77849781
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97563860 eV

  energy without entropy =      -10.97628329  energy(sigma->0) =      -10.97585350
  exchange ACFDT corr.  =        -0.00157733  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2374: real time      1.2430
    TRIAL :  cpu time    154.7907: real time    156.1681
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1552: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.8287: real time    158.2189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5836141E-03  (-0.6521748E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020705 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.55531161
  -Hartree energ DENC   =      -500.89635469
  -exchange      EXHF   =        26.42293358
  -V(xc)+E(xc)   XCENC  =       -66.91380755
  PAW double counting   =     81905.19077603   -81824.42335616
  entropy T*S    EENTRO =         0.00064251
  eigenvalues    EBANDS =       -34.82180287
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97622222 eV

  energy without entropy =      -10.97686473  energy(sigma->0) =      -10.97643639
  exchange ACFDT corr.  =        -0.00161748  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6486
    SETDIJ:  cpu time      1.2371: real time      1.2426
    TRIAL :  cpu time    154.6170: real time    156.0040
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1543: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    156.6537: real time    158.0537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5951241E-04  (-0.6761049E-03)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020706 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.55531161
  -Hartree energ DENC   =      -500.88568967
  -exchange      EXHF   =        26.42287118
  -V(xc)+E(xc)   XCENC  =       -66.91382815
  PAW double counting   =     81905.00143800   -81824.23401331
  entropy T*S    EENTRO =         0.00067807
  eigenvalues    EBANDS =       -34.83244705
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97628173 eV

  energy without entropy =      -10.97695979  energy(sigma->0) =      -10.97650775
  exchange ACFDT corr.  =        -0.00161875  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6480
    SETDIJ:  cpu time      1.2362: real time      1.2416
    TRIAL :  cpu time    154.7465: real time    156.1217
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1536: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time    156.7815: real time    158.1700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301394E-03  (-0.3185668E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020708 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.55531161
  -Hartree energ DENC   =      -500.90091818
  -exchange      EXHF   =        26.42309831
  -V(xc)+E(xc)   XCENC  =       -66.91376590
  PAW double counting   =     81903.60809380   -81822.84066145
  entropy T*S    EENTRO =         0.00067885
  eigenvalues    EBANDS =       -34.81768129
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97641187 eV

  energy without entropy =      -10.97709072  energy(sigma->0) =      -10.97663815
  exchange ACFDT corr.  =        -0.00159990  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6488
    SETDIJ:  cpu time      1.2371: real time      1.2428
    TRIAL :  cpu time    154.8616: real time    156.2359
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.8998: real time    158.2871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2841912E-04  (-0.1738808E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020711 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.55531161
  -Hartree energ DENC   =      -500.90782095
  -exchange      EXHF   =        26.42311152
  -V(xc)+E(xc)   XCENC  =       -66.91375972
  PAW double counting   =     81903.65796589   -81822.89053153
  entropy T*S    EENTRO =         0.00066226
  eigenvalues    EBANDS =       -34.81082912
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644029 eV

  energy without entropy =      -10.97710255  energy(sigma->0) =      -10.97666104
  exchange ACFDT corr.  =        -0.00159955  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6490
    SETDIJ:  cpu time      1.2365: real time      1.2421
    TRIAL :  cpu time    154.6237: real time    156.0096
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1551: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    156.6610: real time    158.0599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2791766E-04  (-0.1386821E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020709 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.55531161
  -Hartree energ DENC   =      -500.90459534
  -exchange      EXHF   =        26.42300170
  -V(xc)+E(xc)   XCENC  =       -66.91378808
  PAW double counting   =     81904.60349860   -81823.83608070
  entropy T*S    EENTRO =         0.00066294
  eigenvalues    EBANDS =       -34.81391140
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646820 eV

  energy without entropy =      -10.97713115  energy(sigma->0) =      -10.97668918
  exchange ACFDT corr.  =        -0.00160843  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6492
    SETDIJ:  cpu time      1.2363: real time      1.2418
    TRIAL :  cpu time    154.7485: real time    156.1314
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1552: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    156.7860: real time    158.1818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1186485E-04  (-0.4435750E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020707 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.55531161
  -Hartree energ DENC   =      -500.90322441
  -exchange      EXHF   =        26.42300080
  -V(xc)+E(xc)   XCENC  =       -66.91378876
  PAW double counting   =     81905.14456312   -81824.37714766
  entropy T*S    EENTRO =         0.00067040
  eigenvalues    EBANDS =       -34.81529086
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648007 eV

  energy without entropy =      -10.97715046  energy(sigma->0) =      -10.97670353
  exchange ACFDT corr.  =        -0.00160813  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6486
    SETDIJ:  cpu time      1.2364: real time      1.2419
    TRIAL :  cpu time    154.7597: real time    156.1281
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time    154.5139: real time    155.9019
    CHARGE:  cpu time      0.1542: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time    311.3098: real time    314.0790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5603986E-05  (-0.5051364E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020705 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.55531161
  -Hartree energ DENC   =      -500.90355628
  -exchange      EXHF   =        26.42303141
  -V(xc)+E(xc)   XCENC  =       -66.91377782
  PAW double counting   =     81905.39081886   -81824.62340112
  entropy T*S    EENTRO =         0.00066846
  eigenvalues    EBANDS =       -34.81502914
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648567 eV

  energy without entropy =      -10.97715413  energy(sigma->0) =      -10.97670849
  exchange ACFDT corr.  =        -0.00160422  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1193


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4506       2 -70.3803       3 -70.4115       4 -70.5167
 
 
 
 E-fermi :   2.7642     XC(G=0):  -4.7907     alpha+bet : -8.1680

 Fermi energy:         2.7641533187

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3364      1.00000
      2     -10.0047      1.00000
      3      -8.0489      1.00000
      4      -5.2786      1.00000
      5      -1.9527      1.00000
      6       1.9556      1.00000
      7       4.4963     -0.00000
      8       6.5210     -0.00000
      9       6.6810     -0.00000
     10      10.8141      0.00000
     11      10.8537      0.00000
     12      15.5692      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0361      1.00000
      2      -9.7034      1.00000
      3      -7.7455      1.00000
      4      -4.9692      1.00000
      5      -1.6487      1.00000
      6       2.2572      1.00100
      7       4.7530     -0.00000
      8       6.7706     -0.00000
      9       6.9250     -0.00000
     10      10.9570      0.00000
     11      11.0688      0.00000
     12      11.9909      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0361      1.00000
      2      -9.7034      1.00000
      3      -7.7455      1.00000
      4      -4.9692      1.00000
      5      -1.6487      1.00000
      6       2.2572      1.00100
      7       4.7530     -0.00000
      8       6.7706     -0.00000
      9       6.9250     -0.00000
     10      10.9570      0.00000
     11      11.0688      0.00000
     12      11.9909      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0361      1.00000
      2      -9.7034      1.00000
      3      -7.7455      1.00000
      4      -4.9692      1.00000
      5      -1.6487      1.00000
      6       2.2572      1.00100
      7       4.7530     -0.00000
      8       6.7706     -0.00000
      9       6.9250     -0.00000
     10      10.9570      0.00000
     11      11.0688      0.00000
     12      11.9909      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1347      1.00000
      2      -8.7989      1.00000
      3      -6.8351      1.00000
      4      -4.0446      1.00000
      5      -0.7431      1.00000
      6       3.1093     -0.01735
      7       5.4888     -0.00000
      8       7.2266     -0.00000
      9       7.5759     -0.00000
     10       8.1030     -0.00000
     11       8.7773      0.00000
     12      10.4235      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1347      1.00000
      2      -8.7989      1.00000
      3      -6.8351      1.00000
      4      -4.0446      1.00000
      5      -0.7431      1.00000
      6       3.1093     -0.01735
      7       5.4888     -0.00000
      8       7.2266     -0.00000
      9       7.5759     -0.00000
     10       8.1030     -0.00000
     11       8.7773      0.00000
     12      10.4235      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1347      1.00000
      2      -8.7989      1.00000
      3      -6.8351      1.00000
      4      -4.0446      1.00000
      5      -0.7431      1.00000
      6       3.1093     -0.01735
      7       5.4888     -0.00000
      8       7.2266     -0.00000
      9       7.5759     -0.00000
     10       8.1030     -0.00000
     11       8.7773      0.00000
     12      10.4235      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6301      1.00000
      2      -7.2883      1.00000
      3      -5.3166      1.00000
      4      -2.5184      1.00000
      5       0.7173      1.00000
      6       3.2814     -0.00080
      7       4.5101     -0.00000
      8       5.0042     -0.00000
      9       6.4596     -0.00000
     10       6.9381     -0.00000
     11       8.7002      0.00000
     12       8.9578      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6301      1.00000
      2      -7.2883      1.00000
      3      -5.3166      1.00000
      4      -2.5184      1.00000
      5       0.7173      1.00000
      6       3.2814     -0.00080
      7       4.5101     -0.00000
      8       5.0042     -0.00000
      9       6.4596     -0.00000
     10       6.9381     -0.00000
     11       8.7002      0.00000
     12       8.9707      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6301      1.00000
      2      -7.2883      1.00000
      3      -5.3166      1.00000
      4      -2.5184      1.00000
      5       0.7173      1.00000
      6       3.2814     -0.00080
      7       4.5101     -0.00000
      8       5.0042     -0.00000
      9       6.4596     -0.00000
     10       6.9381     -0.00000
     11       8.7002      0.00000
     12       8.9672      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5163      1.00000
      2      -5.1671      1.00000
      3      -3.2008      1.00000
      4      -0.7573      1.00000
      5      -0.2214      1.00000
      6       1.0695      1.00000
      7       2.8582      0.14592
      8       3.0711     -0.02597
      9       5.5249     -0.00000
     10       6.4911     -0.00000
     11       8.2693      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5163      1.00000
      2      -5.1671      1.00000
      3      -3.2008      1.00000
      4      -0.7573      1.00000
      5      -0.2214      1.00000
      6       1.0695      1.00000
      7       2.8582      0.14592
      8       3.0711     -0.02597
      9       5.5249     -0.00000
     10       6.4911     -0.00000
     11       8.2693      0.00000
     12       8.6814      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5163      1.00000
      2      -5.1671      1.00000
      3      -3.2008      1.00000
      4      -0.7573      1.00000
      5      -0.2214      1.00000
      6       1.0695      1.00000
      7       2.8582      0.14592
      8       3.0711     -0.02597
      9       5.5249     -0.00000
     10       6.4911     -0.00000
     11       8.2693      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8066      1.00000
      2      -3.7771      1.00000
      3      -2.4934      1.00000
      4      -2.4466      1.00000
      5      -0.8102      1.00000
      6       0.0383      1.00000
      7       2.3577      1.00717
      8       2.6165      0.97263
      9       5.2591     -0.00000
     10       5.6524     -0.00000
     11       8.4159      0.00000
     12       8.9913      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8066      1.00000
      2      -3.7771      1.00000
      3      -2.4934      1.00000
      4      -2.4466      1.00000
      5      -0.8102      1.00000
      6       0.0383      1.00000
      7       2.3577      1.00717
      8       2.6165      0.97263
      9       5.2591     -0.00000
     10       5.6524     -0.00000
     11       8.4159      0.00000
     12       8.9912      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8066      1.00000
      2      -3.7771      1.00000
      3      -2.4934      1.00000
      4      -2.4466      1.00000
      5      -0.8102      1.00000
      6       0.0383      1.00000
      7       2.3577      1.00717
      8       2.6165      0.97263
      9       5.2591     -0.00000
     10       5.6524     -0.00000
     11       8.4159      0.00000
     12       8.9912      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4353      1.00000
      2      -9.1005      1.00000
      3      -7.1387      1.00000
      4      -4.3522      1.00000
      5      -1.0438      1.00000
      6       2.8355      0.21681
      7       5.2553     -0.00000
      8       7.2497     -0.00000
      9       7.3840     -0.00000
     10       9.9380      0.00000
     11       9.9695      0.00000
     12      10.8705      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4353      1.00000
      2      -9.1005      1.00000
      3      -7.1387      1.00000
      4      -4.3522      1.00000
      5      -1.0438      1.00000
      6       2.8355      0.21681
      7       5.2553     -0.00000
      8       7.2497     -0.00000
      9       7.3840     -0.00000
     10       9.9380      0.00000
     11       9.9696      0.00000
     12      10.8645      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4353      1.00000
      2      -9.1005      1.00000
      3      -7.1387      1.00000
      4      -4.3522      1.00000
      5      -1.0438      1.00000
      6       2.8355      0.21681
      7       5.2553     -0.00000
      8       7.2497     -0.00000
      9       7.3840     -0.00000
     10       9.9380      0.00000
     11       9.9696      0.00000
     12      10.8668      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8931      1.00000
      3      -5.9241      1.00000
      4      -3.1248      1.00000
      5       0.1499      1.00000
      6       3.8553     -0.00000
      7       5.6175     -0.00000
      8       6.4164     -0.00000
      9       6.9393     -0.00000
     10       8.0083     -0.00000
     11       8.3983      0.00000
     12       8.5532      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8931      1.00000
      3      -5.9241      1.00000
      4      -3.1248      1.00000
      5       0.1499      1.00000
      6       3.8553     -0.00000
      7       5.6175     -0.00000
      8       6.4164     -0.00000
      9       6.9393     -0.00000
     10       8.0083     -0.00000
     11       8.3983      0.00000
     12       8.5532      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8931      1.00000
      3      -5.9241      1.00000
      4      -3.1248      1.00000
      5       0.1499      1.00000
      6       3.8553     -0.00000
      7       5.6175     -0.00000
      8       6.4164     -0.00000
      9       6.9393     -0.00000
     10       8.0083     -0.00000
     11       8.3983      0.00000
     12       8.5532      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8931      1.00000
      3      -5.9241      1.00000
      4      -3.1248      1.00000
      5       0.1499      1.00000
      6       3.8553     -0.00000
      7       5.6175     -0.00000
      8       6.4164     -0.00000
      9       6.9393     -0.00000
     10       8.0083     -0.00000
     11       8.3983      0.00000
     12       8.5532      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8931      1.00000
      3      -5.9241      1.00000
      4      -3.1248      1.00000
      5       0.1499      1.00000
      6       3.8553     -0.00000
      7       5.6175     -0.00000
      8       6.4164     -0.00000
      9       6.9393     -0.00000
     10       8.0083     -0.00000
     11       8.3983      0.00000
     12       8.5532      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8931      1.00000
      3      -5.9241      1.00000
      4      -3.1248      1.00000
      5       0.1499      1.00000
      6       3.8553     -0.00000
      7       5.6175     -0.00000
      8       6.4164     -0.00000
      9       6.9393     -0.00000
     10       8.0083     -0.00000
     11       8.3983      0.00000
     12       8.5532      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4232      1.00000
      2      -6.0771      1.00000
      3      -4.1031      1.00000
      4      -1.3280      1.00000
      5       1.3694      1.00000
      6       2.1586      1.00008
      7       3.1386     -0.01170
      8       4.8914     -0.00000
      9       5.6110     -0.00000
     10       7.0901     -0.00000
     11       7.4594     -0.00000
     12       8.0174     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4232      1.00000
      2      -6.0771      1.00000
      3      -4.1031      1.00000
      4      -1.3280      1.00000
      5       1.3694      1.00000
      6       2.1586      1.00008
      7       3.1386     -0.01170
      8       4.8914     -0.00000
      9       5.6110     -0.00000
     10       7.0901     -0.00000
     11       7.4594     -0.00000
     12       8.0174     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4232      1.00000
      2      -6.0771      1.00000
      3      -4.1031      1.00000
      4      -1.3280      1.00000
      5       1.3694      1.00000
      6       2.1586      1.00008
      7       3.1386     -0.01170
      8       4.8914     -0.00000
      9       5.6110     -0.00000
     10       7.0901     -0.00000
     11       7.4594     -0.00000
     12       8.0174     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4232      1.00000
      2      -6.0771      1.00000
      3      -4.1031      1.00000
      4      -1.3280      1.00000
      5       1.3694      1.00000
      6       2.1586      1.00008
      7       3.1386     -0.01170
      8       4.8914     -0.00000
      9       5.6110     -0.00000
     10       7.0901     -0.00000
     11       7.4594     -0.00000
     12       8.0174     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4232      1.00000
      2      -6.0771      1.00000
      3      -4.1031      1.00000
      4      -1.3280      1.00000
      5       1.3694      1.00000
      6       2.1586      1.00008
      7       3.1386     -0.01170
      8       4.8914     -0.00000
      9       5.6110     -0.00000
     10       7.0901     -0.00000
     11       7.4594     -0.00000
     12       8.0174     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4232      1.00000
      2      -6.0771      1.00000
      3      -4.1031      1.00000
      4      -1.3280      1.00000
      5       1.3694      1.00000
      6       2.1586      1.00008
      7       3.1386     -0.01170
      8       4.8914     -0.00000
      9       5.6110     -0.00000
     10       7.0901     -0.00000
     11       7.4594     -0.00000
     12       8.0174     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7606      1.00000
      5      -0.6190      1.00000
      6       1.0842      1.00000
      7       1.7260      1.00000
      8       4.1103     -0.00000
      9       4.3486     -0.00000
     10       6.5861     -0.00000
     11       7.0454     -0.00000
     12       7.8143     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7606      1.00000
      5      -0.6190      1.00000
      6       1.0842      1.00000
      7       1.7260      1.00000
      8       4.1103     -0.00000
      9       4.3486     -0.00000
     10       6.5861     -0.00000
     11       7.0454     -0.00000
     12       7.8143     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7606      1.00000
      5      -0.6190      1.00000
      6       1.0842      1.00000
      7       1.7260      1.00000
      8       4.1103     -0.00000
      9       4.3486     -0.00000
     10       6.5861     -0.00000
     11       7.0454     -0.00000
     12       7.8143     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7606      1.00000
      5      -0.6190      1.00000
      6       1.0842      1.00000
      7       1.7260      1.00000
      8       4.1103     -0.00000
      9       4.3486     -0.00000
     10       6.5861     -0.00000
     11       7.0454     -0.00000
     12       7.8143     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7606      1.00000
      5      -0.6190      1.00000
      6       1.0842      1.00000
      7       1.7260      1.00000
      8       4.1103     -0.00000
      9       4.3486     -0.00000
     10       6.5861     -0.00000
     11       7.0454     -0.00000
     12       7.8143     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7606      1.00000
      5      -0.6190      1.00000
      6       1.0842      1.00000
      7       1.7260      1.00000
      8       4.1103     -0.00000
      9       4.3486     -0.00000
     10       6.5861     -0.00000
     11       7.0454     -0.00000
     12       7.8143     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7251      1.00000
      2      -6.3805      1.00000
      3      -4.4057      1.00000
      4      -1.6115      1.00000
      5       1.5666      1.00000
      6       4.0084     -0.00000
      7       4.2653     -0.00000
      8       5.2897     -0.00000
      9       5.5139     -0.00000
     10       5.9889     -0.00000
     11       7.0946     -0.00000
     12       7.3945     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7251      1.00000
      2      -6.3805      1.00000
      3      -4.4057      1.00000
      4      -1.6115      1.00000
      5       1.5666      1.00000
      6       4.0084     -0.00000
      7       4.2653     -0.00000
      8       5.2897     -0.00000
      9       5.5139     -0.00000
     10       5.9889     -0.00000
     11       7.0946     -0.00000
     12       7.3945     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7251      1.00000
      2      -6.3805      1.00000
      3      -4.4057      1.00000
      4      -1.6115      1.00000
      5       1.5666      1.00000
      6       4.0084     -0.00000
      7       4.2653     -0.00000
      8       5.2897     -0.00000
      9       5.5139     -0.00000
     10       5.9889     -0.00000
     11       7.0946     -0.00000
     12       7.3945     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6069      1.00000
      2      -4.2598      1.00000
      3      -2.3001      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9032      1.00000
      7       3.1686     -0.00757
      8       3.6666     -0.00000
      9       4.0114     -0.00000
     10       4.8316     -0.00000
     11       6.3508     -0.00000
     12       6.8981     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6069      1.00000
      2      -4.2598      1.00000
      3      -2.3001      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9032      1.00000
      7       3.1686     -0.00757
      8       3.6666     -0.00000
      9       4.0114     -0.00000
     10       4.8316     -0.00000
     11       6.3508     -0.00000
     12       6.8981     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6069      1.00000
      2      -4.2598      1.00000
      3      -2.3001      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9032      1.00000
      7       3.1686     -0.00757
      8       3.6666     -0.00000
      9       4.0114     -0.00000
     10       4.8316     -0.00000
     11       6.3508     -0.00000
     12       6.8981     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6069      1.00000
      2      -4.2598      1.00000
      3      -2.3001      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9032      1.00000
      7       3.1686     -0.00757
      8       3.6666     -0.00000
      9       4.0114     -0.00000
     10       4.8316     -0.00000
     11       6.3508     -0.00000
     12       6.8981     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6069      1.00000
      2      -4.2598      1.00000
      3      -2.3001      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9032      1.00000
      7       3.1686     -0.00757
      8       3.6666     -0.00000
      9       4.0114     -0.00000
     10       4.8316     -0.00000
     11       6.3508     -0.00000
     12       6.8981     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6069      1.00000
      2      -4.2598      1.00000
      3      -2.3001      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9032      1.00000
      7       3.1686     -0.00757
      8       3.6666     -0.00000
      9       4.0114     -0.00000
     10       4.8316     -0.00000
     11       6.3508     -0.00000
     12       6.8981     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9016      1.00000
      2      -2.8636      1.00000
      3      -1.5936      1.00000
      4      -1.5609      1.00000
      5       0.0494      1.00000
      6       0.9172      1.00000
      7       2.7079      0.73404
      8       2.9731     -0.02949
      9       3.8395     -0.00000
     10       4.7722     -0.00000
     11       6.1544     -0.00000
     12       6.4660     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9016      1.00000
      2      -2.8636      1.00000
      3      -1.5936      1.00000
      4      -1.5609      1.00000
      5       0.0494      1.00000
      6       0.9172      1.00000
      7       2.7079      0.73404
      8       2.9731     -0.02949
      9       3.8395     -0.00000
     10       4.7722     -0.00000
     11       6.1544     -0.00000
     12       6.4660     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9016      1.00000
      2      -2.8636      1.00000
      3      -1.5936      1.00000
      4      -1.5609      1.00000
      5       0.0494      1.00000
      6       0.9172      1.00000
      7       2.7079      0.73404
      8       2.9731     -0.02949
      9       3.8395     -0.00000
     10       4.7722     -0.00000
     11       6.1544     -0.00000
     12       6.4660     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1822      1.00000
      2      -1.8568      1.00000
      3      -0.2203      1.00000
      4      -0.1842      1.00000
      5      -0.0657      1.00000
      6       0.9787      1.00000
      7       1.2745      1.00000
      8       2.4491      1.02432
      9       3.6648     -0.00000
     10       3.8155     -0.00000
     11       5.9504     -0.00000
     12       6.1540     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1822      1.00000
      2      -1.8568      1.00000
      3      -0.2203      1.00000
      4      -0.1842      1.00000
      5      -0.0657      1.00000
      6       0.9787      1.00000
      7       1.2744      1.00000
      8       2.4491      1.02432
      9       3.6648     -0.00000
     10       3.8155     -0.00000
     11       5.9502     -0.00000
     12       6.1299     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1822      1.00000
      2      -1.8568      1.00000
      3      -0.2203      1.00000
      4      -0.1842      1.00000
      5      -0.0657      1.00000
      6       0.9787      1.00000
      7       1.2745      1.00000
      8       2.4491      1.02432
      9       3.6648     -0.00000
     10       3.8155     -0.00000
     11       5.9501     -0.00000
     12       6.1537     -0.00000
 Fermi energy:         2.7641533187

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3364      1.00000
      2     -10.0047      1.00000
      3      -8.0489      1.00000
      4      -5.2786      1.00000
      5      -1.9527      1.00000
      6       1.9556      1.00000
      7       4.4963     -0.00000
      8       6.5210     -0.00000
      9       6.6810     -0.00000
     10      10.8141      0.00000
     11      10.8537      0.00000
     12      15.5960      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0361      1.00000
      2      -9.7034      1.00000
      3      -7.7455      1.00000
      4      -4.9692      1.00000
      5      -1.6487      1.00000
      6       2.2572      1.00100
      7       4.7530     -0.00000
      8       6.7706     -0.00000
      9       6.9250     -0.00000
     10      10.9570      0.00000
     11      11.0688      0.00000
     12      11.9909      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0361      1.00000
      2      -9.7034      1.00000
      3      -7.7455      1.00000
      4      -4.9692      1.00000
      5      -1.6487      1.00000
      6       2.2572      1.00100
      7       4.7530     -0.00000
      8       6.7706     -0.00000
      9       6.9250     -0.00000
     10      10.9570      0.00000
     11      11.0688      0.00000
     12      11.9909      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0361      1.00000
      2      -9.7034      1.00000
      3      -7.7455      1.00000
      4      -4.9692      1.00000
      5      -1.6487      1.00000
      6       2.2572      1.00100
      7       4.7530     -0.00000
      8       6.7706     -0.00000
      9       6.9250     -0.00000
     10      10.9570      0.00000
     11      11.0688      0.00000
     12      11.9909      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1347      1.00000
      2      -8.7989      1.00000
      3      -6.8351      1.00000
      4      -4.0446      1.00000
      5      -0.7431      1.00000
      6       3.1093     -0.01735
      7       5.4888     -0.00000
      8       7.2266     -0.00000
      9       7.5759     -0.00000
     10       8.1030     -0.00000
     11       8.7773      0.00000
     12      10.4235      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1347      1.00000
      2      -8.7989      1.00000
      3      -6.8351      1.00000
      4      -4.0446      1.00000
      5      -0.7431      1.00000
      6       3.1093     -0.01735
      7       5.4888     -0.00000
      8       7.2266     -0.00000
      9       7.5759     -0.00000
     10       8.1030     -0.00000
     11       8.7773      0.00000
     12      10.4235      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1347      1.00000
      2      -8.7989      1.00000
      3      -6.8351      1.00000
      4      -4.0446      1.00000
      5      -0.7431      1.00000
      6       3.1093     -0.01735
      7       5.4888     -0.00000
      8       7.2266     -0.00000
      9       7.5759     -0.00000
     10       8.1030     -0.00000
     11       8.7773      0.00000
     12      10.4235      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6301      1.00000
      2      -7.2883      1.00000
      3      -5.3166      1.00000
      4      -2.5184      1.00000
      5       0.7173      1.00000
      6       3.2814     -0.00080
      7       4.5101     -0.00000
      8       5.0042     -0.00000
      9       6.4596     -0.00000
     10       6.9381     -0.00000
     11       8.7002      0.00000
     12       9.0416      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6301      1.00000
      2      -7.2883      1.00000
      3      -5.3166      1.00000
      4      -2.5184      1.00000
      5       0.7173      1.00000
      6       3.2814     -0.00080
      7       4.5101     -0.00000
      8       5.0042     -0.00000
      9       6.4596     -0.00000
     10       6.9381     -0.00000
     11       8.7002      0.00000
     12       9.0391      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6301      1.00000
      2      -7.2883      1.00000
      3      -5.3166      1.00000
      4      -2.5184      1.00000
      5       0.7173      1.00000
      6       3.2814     -0.00080
      7       4.5101     -0.00000
      8       5.0042     -0.00000
      9       6.4596     -0.00000
     10       6.9381     -0.00000
     11       8.7002      0.00000
     12       9.0204      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5163      1.00000
      2      -5.1671      1.00000
      3      -3.2008      1.00000
      4      -0.7573      1.00000
      5      -0.2214      1.00000
      6       1.0695      1.00000
      7       2.8582      0.14593
      8       3.0711     -0.02597
      9       5.5249     -0.00000
     10       6.4911     -0.00000
     11       8.2693      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5163      1.00000
      2      -5.1671      1.00000
      3      -3.2008      1.00000
      4      -0.7573      1.00000
      5      -0.2214      1.00000
      6       1.0695      1.00000
      7       2.8582      0.14592
      8       3.0711     -0.02597
      9       5.5249     -0.00000
     10       6.4911     -0.00000
     11       8.2693      0.00000
     12       8.6814      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5163      1.00000
      2      -5.1671      1.00000
      3      -3.2008      1.00000
      4      -0.7573      1.00000
      5      -0.2214      1.00000
      6       1.0695      1.00000
      7       2.8582      0.14593
      8       3.0711     -0.02597
      9       5.5249     -0.00000
     10       6.4911     -0.00000
     11       8.2693      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8066      1.00000
      2      -3.7771      1.00000
      3      -2.4934      1.00000
      4      -2.4466      1.00000
      5      -0.8102      1.00000
      6       0.0383      1.00000
      7       2.3577      1.00717
      8       2.6166      0.97263
      9       5.2591     -0.00000
     10       5.6524     -0.00000
     11       8.4159      0.00000
     12       8.9912      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8066      1.00000
      2      -3.7771      1.00000
      3      -2.4934      1.00000
      4      -2.4466      1.00000
      5      -0.8102      1.00000
      6       0.0383      1.00000
      7       2.3577      1.00717
      8       2.6165      0.97263
      9       5.2591     -0.00000
     10       5.6524     -0.00000
     11       8.4159      0.00000
     12       8.9912      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8066      1.00000
      2      -3.7771      1.00000
      3      -2.4934      1.00000
      4      -2.4466      1.00000
      5      -0.8102      1.00000
      6       0.0383      1.00000
      7       2.3577      1.00717
      8       2.6166      0.97263
      9       5.2591     -0.00000
     10       5.6524     -0.00000
     11       8.4159      0.00000
     12       8.9912      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4353      1.00000
      2      -9.1005      1.00000
      3      -7.1387      1.00000
      4      -4.3522      1.00000
      5      -1.0438      1.00000
      6       2.8355      0.21681
      7       5.2553     -0.00000
      8       7.2497     -0.00000
      9       7.3840     -0.00000
     10       9.9379      0.00000
     11       9.9696      0.00000
     12      10.8567      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4353      1.00000
      2      -9.1005      1.00000
      3      -7.1387      1.00000
      4      -4.3522      1.00000
      5      -1.0438      1.00000
      6       2.8355      0.21681
      7       5.2553     -0.00000
      8       7.2497     -0.00000
      9       7.3840     -0.00000
     10       9.9379      0.00000
     11       9.9696      0.00000
     12      10.8478      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4353      1.00000
      2      -9.1005      1.00000
      3      -7.1387      1.00000
      4      -4.3522      1.00000
      5      -1.0438      1.00000
      6       2.8355      0.21681
      7       5.2553     -0.00000
      8       7.2497     -0.00000
      9       7.3840     -0.00000
     10       9.9379      0.00000
     11       9.9696      0.00000
     12      10.8531      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8931      1.00000
      3      -5.9241      1.00000
      4      -3.1248      1.00000
      5       0.1499      1.00000
      6       3.8553     -0.00000
      7       5.6175     -0.00000
      8       6.4164     -0.00000
      9       6.9393     -0.00000
     10       8.0083     -0.00000
     11       8.3983      0.00000
     12       8.5532      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8931      1.00000
      3      -5.9241      1.00000
      4      -3.1248      1.00000
      5       0.1499      1.00000
      6       3.8553     -0.00000
      7       5.6175     -0.00000
      8       6.4164     -0.00000
      9       6.9393     -0.00000
     10       8.0083     -0.00000
     11       8.3983      0.00000
     12       8.5532      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8931      1.00000
      3      -5.9241      1.00000
      4      -3.1248      1.00000
      5       0.1499      1.00000
      6       3.8553     -0.00000
      7       5.6175     -0.00000
      8       6.4164     -0.00000
      9       6.9393     -0.00000
     10       8.0083     -0.00000
     11       8.3983      0.00000
     12       8.5532      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8931      1.00000
      3      -5.9241      1.00000
      4      -3.1248      1.00000
      5       0.1499      1.00000
      6       3.8553     -0.00000
      7       5.6175     -0.00000
      8       6.4164     -0.00000
      9       6.9393     -0.00000
     10       8.0083     -0.00000
     11       8.3983      0.00000
     12       8.5532      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8931      1.00000
      3      -5.9241      1.00000
      4      -3.1248      1.00000
      5       0.1499      1.00000
      6       3.8553     -0.00000
      7       5.6175     -0.00000
      8       6.4164     -0.00000
      9       6.9393     -0.00000
     10       8.0083     -0.00000
     11       8.3983      0.00000
     12       8.5532      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8931      1.00000
      3      -5.9241      1.00000
      4      -3.1248      1.00000
      5       0.1499      1.00000
      6       3.8553     -0.00000
      7       5.6175     -0.00000
      8       6.4164     -0.00000
      9       6.9393     -0.00000
     10       8.0083     -0.00000
     11       8.3983      0.00000
     12       8.5532      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4232      1.00000
      2      -6.0771      1.00000
      3      -4.1031      1.00000
      4      -1.3280      1.00000
      5       1.3694      1.00000
      6       2.1586      1.00008
      7       3.1386     -0.01170
      8       4.8914     -0.00000
      9       5.6110     -0.00000
     10       7.0901     -0.00000
     11       7.4594     -0.00000
     12       8.0174     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4232      1.00000
      2      -6.0771      1.00000
      3      -4.1031      1.00000
      4      -1.3280      1.00000
      5       1.3694      1.00000
      6       2.1586      1.00008
      7       3.1386     -0.01170
      8       4.8914     -0.00000
      9       5.6110     -0.00000
     10       7.0901     -0.00000
     11       7.4594     -0.00000
     12       8.0174     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4232      1.00000
      2      -6.0771      1.00000
      3      -4.1031      1.00000
      4      -1.3280      1.00000
      5       1.3694      1.00000
      6       2.1586      1.00008
      7       3.1386     -0.01170
      8       4.8914     -0.00000
      9       5.6110     -0.00000
     10       7.0901     -0.00000
     11       7.4594     -0.00000
     12       8.0174     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4232      1.00000
      2      -6.0771      1.00000
      3      -4.1031      1.00000
      4      -1.3280      1.00000
      5       1.3694      1.00000
      6       2.1586      1.00008
      7       3.1386     -0.01170
      8       4.8914     -0.00000
      9       5.6110     -0.00000
     10       7.0901     -0.00000
     11       7.4594     -0.00000
     12       8.0174     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4232      1.00000
      2      -6.0771      1.00000
      3      -4.1031      1.00000
      4      -1.3280      1.00000
      5       1.3694      1.00000
      6       2.1586      1.00008
      7       3.1386     -0.01170
      8       4.8914     -0.00000
      9       5.6110     -0.00000
     10       7.0901     -0.00000
     11       7.4594     -0.00000
     12       8.0174     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4232      1.00000
      2      -6.0771      1.00000
      3      -4.1031      1.00000
      4      -1.3280      1.00000
      5       1.3694      1.00000
      6       2.1586      1.00008
      7       3.1386     -0.01170
      8       4.8914     -0.00000
      9       5.6110     -0.00000
     10       7.0901     -0.00000
     11       7.4594     -0.00000
     12       8.0174     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7606      1.00000
      5      -0.6190      1.00000
      6       1.0842      1.00000
      7       1.7260      1.00000
      8       4.1103     -0.00000
      9       4.3486     -0.00000
     10       6.5861     -0.00000
     11       7.0454     -0.00000
     12       7.8143     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7606      1.00000
      5      -0.6190      1.00000
      6       1.0842      1.00000
      7       1.7260      1.00000
      8       4.1103     -0.00000
      9       4.3486     -0.00000
     10       6.5861     -0.00000
     11       7.0454     -0.00000
     12       7.8143     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7606      1.00000
      5      -0.6190      1.00000
      6       1.0842      1.00000
      7       1.7260      1.00000
      8       4.1103     -0.00000
      9       4.3486     -0.00000
     10       6.5861     -0.00000
     11       7.0454     -0.00000
     12       7.8143     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7606      1.00000
      5      -0.6190      1.00000
      6       1.0842      1.00000
      7       1.7260      1.00000
      8       4.1103     -0.00000
      9       4.3486     -0.00000
     10       6.5861     -0.00000
     11       7.0454     -0.00000
     12       7.8143     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7606      1.00000
      5      -0.6190      1.00000
      6       1.0842      1.00000
      7       1.7260      1.00000
      8       4.1103     -0.00000
      9       4.3486     -0.00000
     10       6.5861     -0.00000
     11       7.0454     -0.00000
     12       7.8143     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7606      1.00000
      5      -0.6190      1.00000
      6       1.0842      1.00000
      7       1.7260      1.00000
      8       4.1103     -0.00000
      9       4.3486     -0.00000
     10       6.5861     -0.00000
     11       7.0454     -0.00000
     12       7.8143     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7251      1.00000
      2      -6.3805      1.00000
      3      -4.4057      1.00000
      4      -1.6115      1.00000
      5       1.5666      1.00000
      6       4.0084     -0.00000
      7       4.2653     -0.00000
      8       5.2897     -0.00000
      9       5.5139     -0.00000
     10       5.9889     -0.00000
     11       7.0946     -0.00000
     12       7.3945     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7251      1.00000
      2      -6.3805      1.00000
      3      -4.4057      1.00000
      4      -1.6115      1.00000
      5       1.5666      1.00000
      6       4.0084     -0.00000
      7       4.2653     -0.00000
      8       5.2897     -0.00000
      9       5.5139     -0.00000
     10       5.9889     -0.00000
     11       7.0946     -0.00000
     12       7.3945     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7251      1.00000
      2      -6.3805      1.00000
      3      -4.4057      1.00000
      4      -1.6115      1.00000
      5       1.5666      1.00000
      6       4.0084     -0.00000
      7       4.2653     -0.00000
      8       5.2897     -0.00000
      9       5.5139     -0.00000
     10       5.9889     -0.00000
     11       7.0946     -0.00000
     12       7.3945     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6069      1.00000
      2      -4.2598      1.00000
      3      -2.3001      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9032      1.00000
      7       3.1686     -0.00757
      8       3.6666     -0.00000
      9       4.0114     -0.00000
     10       4.8316     -0.00000
     11       6.3508     -0.00000
     12       6.8981     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6069      1.00000
      2      -4.2598      1.00000
      3      -2.3001      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9032      1.00000
      7       3.1686     -0.00757
      8       3.6666     -0.00000
      9       4.0114     -0.00000
     10       4.8316     -0.00000
     11       6.3508     -0.00000
     12       6.8981     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6069      1.00000
      2      -4.2598      1.00000
      3      -2.3001      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9032      1.00000
      7       3.1686     -0.00757
      8       3.6666     -0.00000
      9       4.0114     -0.00000
     10       4.8316     -0.00000
     11       6.3508     -0.00000
     12       6.8981     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6069      1.00000
      2      -4.2598      1.00000
      3      -2.3001      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9032      1.00000
      7       3.1686     -0.00757
      8       3.6666     -0.00000
      9       4.0114     -0.00000
     10       4.8316     -0.00000
     11       6.3508     -0.00000
     12       6.8981     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6069      1.00000
      2      -4.2598      1.00000
      3      -2.3001      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9032      1.00000
      7       3.1686     -0.00757
      8       3.6666     -0.00000
      9       4.0114     -0.00000
     10       4.8316     -0.00000
     11       6.3508     -0.00000
     12       6.8981     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6069      1.00000
      2      -4.2598      1.00000
      3      -2.3001      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9032      1.00000
      7       3.1686     -0.00757
      8       3.6666     -0.00000
      9       4.0114     -0.00000
     10       4.8316     -0.00000
     11       6.3508     -0.00000
     12       6.8981     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9016      1.00000
      2      -2.8636      1.00000
      3      -1.5936      1.00000
      4      -1.5609      1.00000
      5       0.0494      1.00000
      6       0.9172      1.00000
      7       2.7079      0.73404
      8       2.9731     -0.02949
      9       3.8395     -0.00000
     10       4.7722     -0.00000
     11       6.1544     -0.00000
     12       6.4660     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9016      1.00000
      2      -2.8636      1.00000
      3      -1.5936      1.00000
      4      -1.5609      1.00000
      5       0.0494      1.00000
      6       0.9172      1.00000
      7       2.7079      0.73404
      8       2.9731     -0.02949
      9       3.8395     -0.00000
     10       4.7722     -0.00000
     11       6.1544     -0.00000
     12       6.4660     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9016      1.00000
      2      -2.8636      1.00000
      3      -1.5936      1.00000
      4      -1.5609      1.00000
      5       0.0494      1.00000
      6       0.9172      1.00000
      7       2.7079      0.73404
      8       2.9731     -0.02949
      9       3.8395     -0.00000
     10       4.7722     -0.00000
     11       6.1544     -0.00000
     12       6.4660     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1822      1.00000
      2      -1.8568      1.00000
      3      -0.2203      1.00000
      4      -0.1842      1.00000
      5      -0.0657      1.00000
      6       0.9787      1.00000
      7       1.2744      1.00000
      8       2.4491      1.02432
      9       3.6648     -0.00000
     10       3.8155     -0.00000
     11       5.9502     -0.00000
     12       6.1585     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1822      1.00000
      2      -1.8568      1.00000
      3      -0.2203      1.00000
      4      -0.1842      1.00000
      5      -0.0657      1.00000
      6       0.9787      1.00000
      7       1.2744      1.00000
      8       2.4491      1.02432
      9       3.6648     -0.00000
     10       3.8155     -0.00000
     11       5.9502     -0.00000
     12       6.1609     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1822      1.00000
      2      -1.8568      1.00000
      3      -0.2203      1.00000
      4      -0.1842      1.00000
      5      -0.0657      1.00000
      6       0.9787      1.00000
      7       1.2745      1.00000
      8       2.4491      1.02432
      9       3.6648     -0.00000
     10       3.8155     -0.00000
     11       5.9502     -0.00000
     12       6.1624     -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
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.802  23.557  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.802  23.557  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.403 -62.170  -0.000  -0.128  -0.000   0.000  -0.014   0.000
-62.170  33.205   0.000   0.059  -0.000  -0.000   0.009  -0.000
 -0.000   0.000   2.099  -0.000   0.000  -0.326   0.000  -0.000
 -0.128   0.059  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    114.1840: real time    115.1051
    FORNL :  cpu time      0.3449: real time      0.3502
    FORCOR:  cpu time      1.8846: real time      1.8958
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.216E-05 0.301E-06 0.155E+03   0.413E-13 0.248E-13 -.154E+03   0.189E-05 -.592E-06 -.112E+01
   -.525E-05 0.418E-06 0.509E+02   -.137E-12 -.792E-13 -.513E+02   0.549E-05 -.447E-06 0.519E+00
   -.208E-05 0.137E-05 -.527E+02   0.135E-12 0.816E-13 0.529E+02   0.171E-05 -.226E-06 -.232E+00
   0.817E-06 0.168E-05 -.153E+03   -.392E-13 -.224E-13 0.153E+03   -.385E-06 -.240E-05 0.825E+00
 -----------------------------------------------------------------------------------------------
   -.595E-05 0.573E-05 -.184E-01   0.721E-15 0.484E-14 0.000E+00   0.871E-05 -.366E-05 -.964E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.156122
      1.42873      0.82488      2.33311         0.000000     -0.000000      0.143365
      2.85746      1.64976      4.65744         0.000000      0.000001     -0.002373
      0.00000      0.00000      7.05463        -0.000000     -0.000001      0.015131
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000002     -0.027856


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97648567 eV

  energy  without entropy=      -10.97715413  energy(sigma->0) =      -10.97670849
 
 d Force = 0.3690540E-05[ 0.356E-05, 0.382E-05]  d Energy = 0.2732442E-05 0.958E-06
 d Force = 0.5868776E-01[ 0.587E-01, 0.587E-01]  d Ewald  = 0.5868776E-01-0.864E-11


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


    POTLOK:  cpu time      1.8804: real time      1.8918


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.113E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0215
 eigenvalue spectrum of G is  0.0215


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


    WAVPRE:  cpu time      0.0054: real time      0.0702
    FEWALD:  cpu time      0.0003: real time      0.0002
    ORTHCH:  cpu time      0.0339: real time      0.0340
    POTLOK:  cpu time      1.8794: real time      1.8909
    EDDIAG:  cpu time    155.1932: real time    156.5908
    CHARGE:  cpu time      0.1548: real time      0.1563
 writing wavefunctions
     LOOP+:  cpu time   1684.4060: real time   1699.8443


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


    POTLOK:  cpu time      0.6445: real time      0.6505
    SETDIJ:  cpu time      1.2329: real time      1.2383
    TRIAL :  cpu time    154.3598: real time    155.7283
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1549: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    156.3989: real time    157.7811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9028311E-03  (-0.2827601E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020717 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.53515189
  -Hartree energ DENC   =      -500.88271978
  -exchange      EXHF   =        26.42269353
  -V(xc)+E(xc)   XCENC  =       -66.91386392
  PAW double counting   =     81906.78162257   -81826.01418413
  entropy T*S    EENTRO =         0.00068336
  eigenvalues    EBANDS =       -34.81433231
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97557724 eV

  energy without entropy =      -10.97626060  energy(sigma->0) =      -10.97580502
  exchange ACFDT corr.  =        -0.00163077  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6490
    SETDIJ:  cpu time      1.2371: real time      1.2426
    TRIAL :  cpu time    154.8506: real time    156.2314
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1541: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time    156.8876: real time    158.2813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6294530E-03  (-0.6617069E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020714 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.53515189
  -Hartree energ DENC   =      -500.89441557
  -exchange      EXHF   =        26.42305991
  -V(xc)+E(xc)   XCENC  =       -66.91377182
  PAW double counting   =     81905.22188105   -81824.45444678
  entropy T*S    EENTRO =         0.00067742
  eigenvalues    EBANDS =       -34.80378187
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97620669 eV

  energy without entropy =      -10.97688411  energy(sigma->0) =      -10.97643250
  exchange ACFDT corr.  =        -0.00159792  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6485
    SETDIJ:  cpu time      1.2360: real time      1.2418
    TRIAL :  cpu time    155.3916: real time    156.7739
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1544: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    157.4271: real time    158.8229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6098823E-04  (-0.7285479E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020718 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.53515189
  -Hartree energ DENC   =      -500.88526614
  -exchange      EXHF   =        26.42297770
  -V(xc)+E(xc)   XCENC  =       -66.91379919
  PAW double counting   =     81905.88226023   -81825.11482556
  entropy T*S    EENTRO =         0.00064270
  eigenvalues    EBANDS =       -34.81287719
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97626768 eV

  energy without entropy =      -10.97691038  energy(sigma->0) =      -10.97648191
  exchange ACFDT corr.  =        -0.00160108  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6486
    SETDIJ:  cpu time      1.2360: real time      1.2418
    TRIAL :  cpu time    154.5625: real time    155.9462
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1540: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    156.5981: real time    157.9955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1394850E-03  (-0.3386179E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020717 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.53515189
  -Hartree energ DENC   =      -500.87340296
  -exchange      EXHF   =        26.42272668
  -V(xc)+E(xc)   XCENC  =       -66.91386838
  PAW double counting   =     81907.35185713   -81826.58444233
  entropy T*S    EENTRO =         0.00064749
  eigenvalues    EBANDS =       -34.82450505
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97640716 eV

  energy without entropy =      -10.97705465  energy(sigma->0) =      -10.97662299
  exchange ACFDT corr.  =        -0.00161956  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6490
    SETDIJ:  cpu time      1.2320: real time      1.2380
    TRIAL :  cpu time    155.2321: real time    156.6201
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1544: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    157.2647: real time    158.6657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3029728E-04  (-0.1872698E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020714 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.53515189
  -Hartree energ DENC   =      -500.87881132
  -exchange      EXHF   =        26.42276524
  -V(xc)+E(xc)   XCENC  =       -66.91385719
  PAW double counting   =     81907.37304068   -81826.60562872
  entropy T*S    EENTRO =         0.00066675
  eigenvalues    EBANDS =       -34.81917869
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97643746 eV

  energy without entropy =      -10.97710421  energy(sigma->0) =      -10.97665971
  exchange ACFDT corr.  =        -0.00161703  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2328: real time      1.2383
    TRIAL :  cpu time    154.8591: real time    156.2358
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    156.8929: real time    158.2824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3072878E-04  (-0.1377424E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020714 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.53515189
  -Hartree energ DENC   =      -500.88741106
  -exchange      EXHF   =        26.42290192
  -V(xc)+E(xc)   XCENC  =       -66.91381977
  PAW double counting   =     81906.83892066   -81826.07149583
  entropy T*S    EENTRO =         0.00066440
  eigenvalues    EBANDS =       -34.81081591
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646819 eV

  energy without entropy =      -10.97713259  energy(sigma->0) =      -10.97668966
  exchange ACFDT corr.  =        -0.00160678  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2317: real time      1.2376
    TRIAL :  cpu time    154.7567: real time    156.1444
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1548: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    156.7890: real time    158.1895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1189671E-04  (-0.4834128E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020716 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.53515189
  -Hartree energ DENC   =      -500.88583540
  -exchange      EXHF   =        26.42288906
  -V(xc)+E(xc)   XCENC  =       -66.91382349
  PAW double counting   =     81907.04941549   -81826.28199546
  entropy T*S    EENTRO =         0.00065416
  eigenvalues    EBANDS =       -34.81237973
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648009 eV

  energy without entropy =      -10.97713424  energy(sigma->0) =      -10.97669814
  exchange ACFDT corr.  =        -0.00160803  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6494
    SETDIJ:  cpu time      1.2322: real time      1.2379
    TRIAL :  cpu time    154.7906: real time    156.1582
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.9421: real time    156.3229
    CHARGE:  cpu time      0.1539: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time    311.7652: real time    314.5270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6472590E-05  (-0.5051458E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020715 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.53515189
  -Hartree energ DENC   =      -500.88084963
  -exchange      EXHF   =        26.42282740
  -V(xc)+E(xc)   XCENC  =       -66.91384251
  PAW double counting   =     81907.53746217   -81826.77004457
  entropy T*S    EENTRO =         0.00065515
  eigenvalues    EBANDS =       -34.81727103
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648656 eV

  energy without entropy =      -10.97714171  energy(sigma->0) =      -10.97670494
  exchange ACFDT corr.  =        -0.00161348  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0679


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4866       2 -70.3975       3 -70.3950       4 -70.4810
 
 
 
 E-fermi :   2.7641     XC(G=0):  -4.7907     alpha+bet : -8.1680

 Fermi energy:         2.7640914915

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3385      1.00000
      2     -10.0035      1.00000
      3      -8.0478      1.00000
      4      -5.2794      1.00000
      5      -1.9530      1.00000
      6       1.9559      1.00000
      7       4.4961     -0.00000
      8       6.5211     -0.00000
      9       6.6809     -0.00000
     10      10.8137      0.00000
     11      10.8541      0.00000
     12      15.5668      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0382      1.00000
      2      -9.7022      1.00000
      3      -7.7444      1.00000
      4      -4.9699      1.00000
      5      -1.6491      1.00000
      6       2.2575      1.00099
      7       4.7529     -0.00000
      8       6.7706     -0.00000
      9       6.9249     -0.00000
     10      10.9567      0.00000
     11      11.0689      0.00000
     12      11.9889      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0382      1.00000
      2      -9.7022      1.00000
      3      -7.7444      1.00000
      4      -4.9699      1.00000
      5      -1.6491      1.00000
      6       2.2575      1.00099
      7       4.7529     -0.00000
      8       6.7706     -0.00000
      9       6.9249     -0.00000
     10      10.9567      0.00000
     11      11.0689      0.00000
     12      11.9889      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0382      1.00000
      2      -9.7022      1.00000
      3      -7.7444      1.00000
      4      -4.9699      1.00000
      5      -1.6491      1.00000
      6       2.2575      1.00099
      7       4.7529     -0.00000
      8       6.7706     -0.00000
      9       6.9249     -0.00000
     10      10.9567      0.00000
     11      11.0689      0.00000
     12      11.9889      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1369      1.00000
      2      -8.7977      1.00000
      3      -6.8340      1.00000
      4      -4.0453      1.00000
      5      -0.7434      1.00000
      6       3.1096     -0.01740
      7       5.4886     -0.00000
      8       7.2257     -0.00000
      9       7.5758     -0.00000
     10       8.1015     -0.00000
     11       8.7788      0.00000
     12      10.4247      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1369      1.00000
      2      -8.7977      1.00000
      3      -6.8340      1.00000
      4      -4.0453      1.00000
      5      -0.7434      1.00000
      6       3.1096     -0.01740
      7       5.4886     -0.00000
      8       7.2257     -0.00000
      9       7.5758     -0.00000
     10       8.1015     -0.00000
     11       8.7788      0.00000
     12      10.4247      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1369      1.00000
      2      -8.7977      1.00000
      3      -6.8340      1.00000
      4      -4.0453      1.00000
      5      -0.7434      1.00000
      6       3.1096     -0.01740
      7       5.4886     -0.00000
      8       7.2257     -0.00000
      9       7.5758     -0.00000
     10       8.1015     -0.00000
     11       8.7788      0.00000
     12      10.4247      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6323      1.00000
      2      -7.2871      1.00000
      3      -5.3154      1.00000
      4      -2.5191      1.00000
      5       0.7170      1.00000
      6       3.2796     -0.00079
      7       4.5100     -0.00000
      8       5.0055     -0.00000
      9       6.4607     -0.00000
     10       6.9380     -0.00000
     11       8.7000      0.00000
     12       8.9572      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6323      1.00000
      2      -7.2871      1.00000
      3      -5.3154      1.00000
      4      -2.5191      1.00000
      5       0.7170      1.00000
      6       3.2796     -0.00079
      7       4.5100     -0.00000
      8       5.0055     -0.00000
      9       6.4607     -0.00000
     10       6.9380     -0.00000
     11       8.7000      0.00000
     12       8.9685      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6323      1.00000
      2      -7.2871      1.00000
      3      -5.3154      1.00000
      4      -2.5191      1.00000
      5       0.7170      1.00000
      6       3.2796     -0.00079
      7       4.5100     -0.00000
      8       5.0055     -0.00000
      9       6.4607     -0.00000
     10       6.9380     -0.00000
     11       8.7000      0.00000
     12       8.9656      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5186      1.00000
      2      -5.1658      1.00000
      3      -3.1996      1.00000
      4      -0.7592      1.00000
      5      -0.2220      1.00000
      6       1.0703      1.00000
      7       2.8586      0.14582
      8       3.0717     -0.02598
      9       5.5244     -0.00000
     10       6.4913     -0.00000
     11       8.2690      0.00000
     12       8.6812      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5186      1.00000
      2      -5.1658      1.00000
      3      -3.1996      1.00000
      4      -0.7592      1.00000
      5      -0.2220      1.00000
      6       1.0703      1.00000
      7       2.8586      0.14583
      8       3.0717     -0.02598
      9       5.5244     -0.00000
     10       6.4913     -0.00000
     11       8.2690      0.00000
     12       8.6812      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5186      1.00000
      2      -5.1658      1.00000
      3      -3.1996      1.00000
      4      -0.7592      1.00000
      5      -0.2220      1.00000
      6       1.0703      1.00000
      7       2.8586      0.14582
      8       3.0717     -0.02598
      9       5.5244     -0.00000
     10       6.4913     -0.00000
     11       8.2690      0.00000
     12       8.6812      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8091      1.00000
      2      -3.7792      1.00000
      3      -2.4957      1.00000
      4      -2.4416      1.00000
      5      -0.8088      1.00000
      6       0.0392      1.00000
      7       2.3571      1.00717
      8       2.6159      0.97281
      9       5.2591     -0.00000
     10       5.6517     -0.00000
     11       8.4162      0.00000
     12       8.9914      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8091      1.00000
      2      -3.7792      1.00000
      3      -2.4957      1.00000
      4      -2.4416      1.00000
      5      -0.8088      1.00000
      6       0.0392      1.00000
      7       2.3571      1.00717
      8       2.6159      0.97280
      9       5.2591     -0.00000
     10       5.6517     -0.00000
     11       8.4162      0.00000
     12       8.9914      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8091      1.00000
      2      -3.7792      1.00000
      3      -2.4957      1.00000
      4      -2.4416      1.00000
      5      -0.8088      1.00000
      6       0.0392      1.00000
      7       2.3571      1.00717
      8       2.6159      0.97281
      9       5.2591     -0.00000
     10       5.6517     -0.00000
     11       8.4162      0.00000
     12       8.9914      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4374      1.00000
      2      -9.0993      1.00000
      3      -7.1375      1.00000
      4      -4.3529      1.00000
      5      -1.0441      1.00000
      6       2.8358      0.21779
      7       5.2551     -0.00000
      8       7.2497     -0.00000
      9       7.3838     -0.00000
     10       9.9328      0.00000
     11       9.9701      0.00000
     12      10.8670      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4374      1.00000
      2      -9.0993      1.00000
      3      -7.1375      1.00000
      4      -4.3529      1.00000
      5      -1.0441      1.00000
      6       2.8358      0.21778
      7       5.2552     -0.00000
      8       7.2497     -0.00000
      9       7.3838     -0.00000
     10       9.9328      0.00000
     11       9.9701      0.00000
     12      10.8661      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4374      1.00000
      2      -9.0993      1.00000
      3      -7.1375      1.00000
      4      -4.3529      1.00000
      5      -1.0441      1.00000
      6       2.8358      0.21778
      7       5.2552     -0.00000
      8       7.2497     -0.00000
      9       7.3838     -0.00000
     10       9.9328      0.00000
     11       9.9701      0.00000
     12      10.8691      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2345      1.00000
      2      -7.8919      1.00000
      3      -5.9229      1.00000
      4      -3.1255      1.00000
      5       0.1496      1.00000
      6       3.8554     -0.00000
      7       5.6158     -0.00000
      8       6.4158     -0.00000
      9       6.9407     -0.00000
     10       8.0070     -0.00000
     11       8.3987      0.00000
     12       8.5534      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2345      1.00000
      2      -7.8919      1.00000
      3      -5.9229      1.00000
      4      -3.1255      1.00000
      5       0.1496      1.00000
      6       3.8554     -0.00000
      7       5.6158     -0.00000
      8       6.4158     -0.00000
      9       6.9407     -0.00000
     10       8.0070     -0.00000
     11       8.3987      0.00000
     12       8.5534      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2345      1.00000
      2      -7.8919      1.00000
      3      -5.9229      1.00000
      4      -3.1255      1.00000
      5       0.1496      1.00000
      6       3.8554     -0.00000
      7       5.6158     -0.00000
      8       6.4158     -0.00000
      9       6.9407     -0.00000
     10       8.0070     -0.00000
     11       8.3987      0.00000
     12       8.5534      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2345      1.00000
      2      -7.8919      1.00000
      3      -5.9229      1.00000
      4      -3.1255      1.00000
      5       0.1496      1.00000
      6       3.8554     -0.00000
      7       5.6158     -0.00000
      8       6.4158     -0.00000
      9       6.9407     -0.00000
     10       8.0070     -0.00000
     11       8.3987      0.00000
     12       8.5534      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2345      1.00000
      2      -7.8919      1.00000
      3      -5.9229      1.00000
      4      -3.1255      1.00000
      5       0.1496      1.00000
      6       3.8554     -0.00000
      7       5.6158     -0.00000
      8       6.4158     -0.00000
      9       6.9407     -0.00000
     10       8.0070     -0.00000
     11       8.3987      0.00000
     12       8.5534      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2345      1.00000
      2      -7.8919      1.00000
      3      -5.9229      1.00000
      4      -3.1255      1.00000
      5       0.1496      1.00000
      6       3.8554     -0.00000
      7       5.6158     -0.00000
      8       6.4158     -0.00000
      9       6.9407     -0.00000
     10       8.0070     -0.00000
     11       8.3987      0.00000
     12       8.5534      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -6.0759      1.00000
      3      -4.1019      1.00000
      4      -1.3287      1.00000
      5       1.3681      1.00000
      6       2.1575      1.00008
      7       3.1396     -0.01171
      8       4.8927     -0.00000
      9       5.6113     -0.00000
     10       7.0883     -0.00000
     11       7.4592     -0.00000
     12       8.0170     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -6.0759      1.00000
      3      -4.1019      1.00000
      4      -1.3287      1.00000
      5       1.3681      1.00000
      6       2.1575      1.00008
      7       3.1396     -0.01171
      8       4.8927     -0.00000
      9       5.6113     -0.00000
     10       7.0883     -0.00000
     11       7.4592     -0.00000
     12       8.0170     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -6.0759      1.00000
      3      -4.1019      1.00000
      4      -1.3287      1.00000
      5       1.3681      1.00000
      6       2.1575      1.00008
      7       3.1396     -0.01171
      8       4.8927     -0.00000
      9       5.6113     -0.00000
     10       7.0883     -0.00000
     11       7.4592     -0.00000
     12       8.0170     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -6.0759      1.00000
      3      -4.1019      1.00000
      4      -1.3287      1.00000
      5       1.3681      1.00000
      6       2.1575      1.00008
      7       3.1396     -0.01171
      8       4.8927     -0.00000
      9       5.6113     -0.00000
     10       7.0883     -0.00000
     11       7.4592     -0.00000
     12       8.0170     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -6.0759      1.00000
      3      -4.1019      1.00000
      4      -1.3287      1.00000
      5       1.3681      1.00000
      6       2.1575      1.00008
      7       3.1396     -0.01171
      8       4.8927     -0.00000
      9       5.6113     -0.00000
     10       7.0883     -0.00000
     11       7.4592     -0.00000
     12       8.0170     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -6.0759      1.00000
      3      -4.1019      1.00000
      4      -1.3287      1.00000
      5       1.3681      1.00000
      6       2.1575      1.00008
      7       3.1396     -0.01171
      8       4.8927     -0.00000
      9       5.6113     -0.00000
     10       7.0883     -0.00000
     11       7.4592     -0.00000
     12       8.0170     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0039      1.00000
      2      -3.6541      1.00000
      3      -1.9957      1.00000
      4      -1.7586      1.00000
      5      -0.6178      1.00000
      6       1.0843      1.00000
      7       1.7265      1.00000
      8       4.1097     -0.00000
      9       4.3484     -0.00000
     10       6.5845     -0.00000
     11       7.0452     -0.00000
     12       7.8141     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0039      1.00000
      2      -3.6541      1.00000
      3      -1.9957      1.00000
      4      -1.7586      1.00000
      5      -0.6178      1.00000
      6       1.0843      1.00000
      7       1.7265      1.00000
      8       4.1097     -0.00000
      9       4.3484     -0.00000
     10       6.5845     -0.00000
     11       7.0452     -0.00000
     12       7.8141     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0039      1.00000
      2      -3.6541      1.00000
      3      -1.9957      1.00000
      4      -1.7586      1.00000
      5      -0.6178      1.00000
      6       1.0843      1.00000
      7       1.7265      1.00000
      8       4.1097     -0.00000
      9       4.3484     -0.00000
     10       6.5845     -0.00000
     11       7.0452     -0.00000
     12       7.8141     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0039      1.00000
      2      -3.6541      1.00000
      3      -1.9957      1.00000
      4      -1.7586      1.00000
      5      -0.6178      1.00000
      6       1.0843      1.00000
      7       1.7265      1.00000
      8       4.1097     -0.00000
      9       4.3484     -0.00000
     10       6.5845     -0.00000
     11       7.0452     -0.00000
     12       7.8141     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0039      1.00000
      2      -3.6541      1.00000
      3      -1.9957      1.00000
      4      -1.7586      1.00000
      5      -0.6178      1.00000
      6       1.0843      1.00000
      7       1.7265      1.00000
      8       4.1097     -0.00000
      9       4.3484     -0.00000
     10       6.5845     -0.00000
     11       7.0452     -0.00000
     12       7.8141     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0039      1.00000
      2      -3.6541      1.00000
      3      -1.9957      1.00000
      4      -1.7586      1.00000
      5      -0.6178      1.00000
      6       1.0843      1.00000
      7       1.7265      1.00000
      8       4.1097     -0.00000
      9       4.3484     -0.00000
     10       6.5845     -0.00000
     11       7.0452     -0.00000
     12       7.8141     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7273      1.00000
      2      -6.3793      1.00000
      3      -4.4045      1.00000
      4      -1.6122      1.00000
      5       1.5663      1.00000
      6       4.0069     -0.00000
      7       4.2626     -0.00000
      8       5.2912     -0.00000
      9       5.5127     -0.00000
     10       5.9917     -0.00000
     11       7.0957     -0.00000
     12       7.3950     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7273      1.00000
      2      -6.3793      1.00000
      3      -4.4045      1.00000
      4      -1.6122      1.00000
      5       1.5663      1.00000
      6       4.0069     -0.00000
      7       4.2626     -0.00000
      8       5.2912     -0.00000
      9       5.5127     -0.00000
     10       5.9917     -0.00000
     11       7.0957     -0.00000
     12       7.3950     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7273      1.00000
      2      -6.3793      1.00000
      3      -4.4045      1.00000
      4      -1.6122      1.00000
      5       1.5663      1.00000
      6       4.0069     -0.00000
      7       4.2626     -0.00000
      8       5.2912     -0.00000
      9       5.5127     -0.00000
     10       5.9917     -0.00000
     11       7.0957     -0.00000
     12       7.3950     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.2586      1.00000
      3      -2.2989      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9040      1.00000
      7       3.1664     -0.00755
      8       3.6686     -0.00000
      9       4.0108     -0.00000
     10       4.8324     -0.00000
     11       6.3510     -0.00000
     12       6.8987     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.2586      1.00000
      3      -2.2989      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9040      1.00000
      7       3.1664     -0.00755
      8       3.6686     -0.00000
      9       4.0108     -0.00000
     10       4.8324     -0.00000
     11       6.3510     -0.00000
     12       6.8987     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.2586      1.00000
      3      -2.2989      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9040      1.00000
      7       3.1664     -0.00755
      8       3.6686     -0.00000
      9       4.0108     -0.00000
     10       4.8324     -0.00000
     11       6.3510     -0.00000
     12       6.8987     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.2586      1.00000
      3      -2.2989      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9040      1.00000
      7       3.1664     -0.00755
      8       3.6686     -0.00000
      9       4.0108     -0.00000
     10       4.8324     -0.00000
     11       6.3510     -0.00000
     12       6.8987     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.2586      1.00000
      3      -2.2989      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9040      1.00000
      7       3.1664     -0.00755
      8       3.6686     -0.00000
      9       4.0108     -0.00000
     10       4.8324     -0.00000
     11       6.3510     -0.00000
     12       6.8987     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.2586      1.00000
      3      -2.2989      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9040      1.00000
      7       3.1664     -0.00755
      8       3.6686     -0.00000
      9       4.0108     -0.00000
     10       4.8324     -0.00000
     11       6.3510     -0.00000
     12       6.8987     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9041      1.00000
      2      -2.8658      1.00000
      3      -1.5985      1.00000
      4      -1.5533      1.00000
      5       0.0508      1.00000
      6       0.9181      1.00000
      7       2.7045      0.73305
      8       2.9745     -0.02945
      9       3.8391     -0.00000
     10       4.7724     -0.00000
     11       6.1544     -0.00000
     12       6.4678     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9041      1.00000
      2      -2.8658      1.00000
      3      -1.5985      1.00000
      4      -1.5533      1.00000
      5       0.0508      1.00000
      6       0.9181      1.00000
      7       2.7045      0.73305
      8       2.9745     -0.02945
      9       3.8391     -0.00000
     10       4.7724     -0.00000
     11       6.1544     -0.00000
     12       6.4678     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9041      1.00000
      2      -2.8658      1.00000
      3      -1.5985      1.00000
      4      -1.5533      1.00000
      5       0.0508      1.00000
      6       0.9181      1.00000
      7       2.7045      0.73306
      8       2.9745     -0.02945
      9       3.8391     -0.00000
     10       4.7724     -0.00000
     11       6.1544     -0.00000
     12       6.4678     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1846      1.00000
      2      -1.8555      1.00000
      3      -0.2230      1.00000
      4      -0.1891      1.00000
      5      -0.0613      1.00000
      6       0.9807      1.00000
      7       1.2751      1.00000
      8       2.4499      1.02433
      9       3.6663     -0.00000
     10       3.8152     -0.00000
     11       5.9501     -0.00000
     12       6.1530     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1846      1.00000
      2      -1.8555      1.00000
      3      -0.2230      1.00000
      4      -0.1891      1.00000
      5      -0.0613      1.00000
      6       0.9807      1.00000
      7       1.2751      1.00000
      8       2.4499      1.02433
      9       3.6663     -0.00000
     10       3.8152     -0.00000
     11       5.9499     -0.00000
     12       6.1276     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1846      1.00000
      2      -1.8555      1.00000
      3      -0.2230      1.00000
      4      -0.1891      1.00000
      5      -0.0613      1.00000
      6       0.9807      1.00000
      7       1.2751      1.00000
      8       2.4499      1.02433
      9       3.6663     -0.00000
     10       3.8152     -0.00000
     11       5.9498     -0.00000
     12       6.1527     -0.00000
 Fermi energy:         2.7640914915

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3385      1.00000
      2     -10.0035      1.00000
      3      -8.0478      1.00000
      4      -5.2794      1.00000
      5      -1.9530      1.00000
      6       1.9559      1.00000
      7       4.4961     -0.00000
      8       6.5211     -0.00000
      9       6.6809     -0.00000
     10      10.8137      0.00000
     11      10.8541      0.00000
     12      15.5964      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0382      1.00000
      2      -9.7022      1.00000
      3      -7.7444      1.00000
      4      -4.9699      1.00000
      5      -1.6491      1.00000
      6       2.2575      1.00099
      7       4.7529     -0.00000
      8       6.7706     -0.00000
      9       6.9249     -0.00000
     10      10.9567      0.00000
     11      11.0689      0.00000
     12      11.9889      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0382      1.00000
      2      -9.7022      1.00000
      3      -7.7444      1.00000
      4      -4.9699      1.00000
      5      -1.6491      1.00000
      6       2.2575      1.00099
      7       4.7529     -0.00000
      8       6.7706     -0.00000
      9       6.9249     -0.00000
     10      10.9567      0.00000
     11      11.0689      0.00000
     12      11.9889      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0382      1.00000
      2      -9.7022      1.00000
      3      -7.7444      1.00000
      4      -4.9699      1.00000
      5      -1.6491      1.00000
      6       2.2575      1.00099
      7       4.7529     -0.00000
      8       6.7706     -0.00000
      9       6.9249     -0.00000
     10      10.9567      0.00000
     11      11.0689      0.00000
     12      11.9889      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1369      1.00000
      2      -8.7977      1.00000
      3      -6.8340      1.00000
      4      -4.0453      1.00000
      5      -0.7434      1.00000
      6       3.1096     -0.01740
      7       5.4886     -0.00000
      8       7.2257     -0.00000
      9       7.5758     -0.00000
     10       8.1015     -0.00000
     11       8.7788      0.00000
     12      10.4247      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1369      1.00000
      2      -8.7977      1.00000
      3      -6.8340      1.00000
      4      -4.0453      1.00000
      5      -0.7434      1.00000
      6       3.1096     -0.01740
      7       5.4886     -0.00000
      8       7.2257     -0.00000
      9       7.5758     -0.00000
     10       8.1015     -0.00000
     11       8.7788      0.00000
     12      10.4247      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1369      1.00000
      2      -8.7977      1.00000
      3      -6.8340      1.00000
      4      -4.0453      1.00000
      5      -0.7434      1.00000
      6       3.1096     -0.01740
      7       5.4886     -0.00000
      8       7.2257     -0.00000
      9       7.5758     -0.00000
     10       8.1015     -0.00000
     11       8.7788      0.00000
     12      10.4247      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6323      1.00000
      2      -7.2871      1.00000
      3      -5.3154      1.00000
      4      -2.5191      1.00000
      5       0.7170      1.00000
      6       3.2796     -0.00079
      7       4.5100     -0.00000
      8       5.0055     -0.00000
      9       6.4607     -0.00000
     10       6.9380     -0.00000
     11       8.7000      0.00000
     12       9.0407      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6323      1.00000
      2      -7.2871      1.00000
      3      -5.3154      1.00000
      4      -2.5191      1.00000
      5       0.7170      1.00000
      6       3.2796     -0.00079
      7       4.5100     -0.00000
      8       5.0055     -0.00000
      9       6.4607     -0.00000
     10       6.9380     -0.00000
     11       8.7000      0.00000
     12       9.0368      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6323      1.00000
      2      -7.2871      1.00000
      3      -5.3154      1.00000
      4      -2.5191      1.00000
      5       0.7170      1.00000
      6       3.2796     -0.00079
      7       4.5100     -0.00000
      8       5.0055     -0.00000
      9       6.4607     -0.00000
     10       6.9380     -0.00000
     11       8.7000      0.00000
     12       9.0170      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5186      1.00000
      2      -5.1658      1.00000
      3      -3.1996      1.00000
      4      -0.7592      1.00000
      5      -0.2220      1.00000
      6       1.0703      1.00000
      7       2.8586      0.14582
      8       3.0717     -0.02598
      9       5.5244     -0.00000
     10       6.4913     -0.00000
     11       8.2690      0.00000
     12       8.6812      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5186      1.00000
      2      -5.1658      1.00000
      3      -3.1996      1.00000
      4      -0.7592      1.00000
      5      -0.2220      1.00000
      6       1.0703      1.00000
      7       2.8586      0.14582
      8       3.0717     -0.02598
      9       5.5244     -0.00000
     10       6.4913     -0.00000
     11       8.2690      0.00000
     12       8.6812      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5186      1.00000
      2      -5.1658      1.00000
      3      -3.1996      1.00000
      4      -0.7592      1.00000
      5      -0.2220      1.00000
      6       1.0703      1.00000
      7       2.8586      0.14582
      8       3.0717     -0.02598
      9       5.5244     -0.00000
     10       6.4913     -0.00000
     11       8.2690      0.00000
     12       8.6812      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8091      1.00000
      2      -3.7792      1.00000
      3      -2.4957      1.00000
      4      -2.4416      1.00000
      5      -0.8088      1.00000
      6       0.0392      1.00000
      7       2.3571      1.00717
      8       2.6159      0.97281
      9       5.2591     -0.00000
     10       5.6517     -0.00000
     11       8.4162      0.00000
     12       8.9914      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8091      1.00000
      2      -3.7792      1.00000
      3      -2.4957      1.00000
      4      -2.4416      1.00000
      5      -0.8088      1.00000
      6       0.0392      1.00000
      7       2.3571      1.00717
      8       2.6159      0.97281
      9       5.2591     -0.00000
     10       5.6517     -0.00000
     11       8.4162      0.00000
     12       8.9914      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8091      1.00000
      2      -3.7792      1.00000
      3      -2.4957      1.00000
      4      -2.4416      1.00000
      5      -0.8088      1.00000
      6       0.0392      1.00000
      7       2.3571      1.00717
      8       2.6159      0.97280
      9       5.2591     -0.00000
     10       5.6517     -0.00000
     11       8.4162      0.00000
     12       8.9914      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4374      1.00000
      2      -9.0993      1.00000
      3      -7.1375      1.00000
      4      -4.3529      1.00000
      5      -1.0441      1.00000
      6       2.8358      0.21779
      7       5.2552     -0.00000
      8       7.2497     -0.00000
      9       7.3838     -0.00000
     10       9.9328      0.00000
     11       9.9701      0.00000
     12      10.8567      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4374      1.00000
      2      -9.0993      1.00000
      3      -7.1375      1.00000
      4      -4.3529      1.00000
      5      -1.0441      1.00000
      6       2.8358      0.21779
      7       5.2552     -0.00000
      8       7.2497     -0.00000
      9       7.3838     -0.00000
     10       9.9328      0.00000
     11       9.9701      0.00000
     12      10.8453      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4374      1.00000
      2      -9.0993      1.00000
      3      -7.1375      1.00000
      4      -4.3529      1.00000
      5      -1.0441      1.00000
      6       2.8358      0.21779
      7       5.2552     -0.00000
      8       7.2497     -0.00000
      9       7.3838     -0.00000
     10       9.9328      0.00000
     11       9.9701      0.00000
     12      10.8529      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2345      1.00000
      2      -7.8919      1.00000
      3      -5.9229      1.00000
      4      -3.1255      1.00000
      5       0.1496      1.00000
      6       3.8554     -0.00000
      7       5.6158     -0.00000
      8       6.4158     -0.00000
      9       6.9407     -0.00000
     10       8.0070     -0.00000
     11       8.3987      0.00000
     12       8.5534      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2345      1.00000
      2      -7.8919      1.00000
      3      -5.9229      1.00000
      4      -3.1255      1.00000
      5       0.1496      1.00000
      6       3.8554     -0.00000
      7       5.6158     -0.00000
      8       6.4158     -0.00000
      9       6.9407     -0.00000
     10       8.0070     -0.00000
     11       8.3987      0.00000
     12       8.5534      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2345      1.00000
      2      -7.8919      1.00000
      3      -5.9229      1.00000
      4      -3.1255      1.00000
      5       0.1496      1.00000
      6       3.8554     -0.00000
      7       5.6158     -0.00000
      8       6.4158     -0.00000
      9       6.9407     -0.00000
     10       8.0070     -0.00000
     11       8.3987      0.00000
     12       8.5534      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2345      1.00000
      2      -7.8919      1.00000
      3      -5.9229      1.00000
      4      -3.1255      1.00000
      5       0.1496      1.00000
      6       3.8554     -0.00000
      7       5.6158     -0.00000
      8       6.4158     -0.00000
      9       6.9407     -0.00000
     10       8.0070     -0.00000
     11       8.3987      0.00000
     12       8.5534      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2345      1.00000
      2      -7.8919      1.00000
      3      -5.9229      1.00000
      4      -3.1255      1.00000
      5       0.1496      1.00000
      6       3.8554     -0.00000
      7       5.6158     -0.00000
      8       6.4158     -0.00000
      9       6.9407     -0.00000
     10       8.0070     -0.00000
     11       8.3987      0.00000
     12       8.5534      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2345      1.00000
      2      -7.8919      1.00000
      3      -5.9229      1.00000
      4      -3.1255      1.00000
      5       0.1496      1.00000
      6       3.8554     -0.00000
      7       5.6158     -0.00000
      8       6.4158     -0.00000
      9       6.9407     -0.00000
     10       8.0070     -0.00000
     11       8.3987      0.00000
     12       8.5534      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -6.0759      1.00000
      3      -4.1019      1.00000
      4      -1.3287      1.00000
      5       1.3681      1.00000
      6       2.1575      1.00008
      7       3.1396     -0.01171
      8       4.8927     -0.00000
      9       5.6113     -0.00000
     10       7.0883     -0.00000
     11       7.4592     -0.00000
     12       8.0170     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -6.0759      1.00000
      3      -4.1019      1.00000
      4      -1.3287      1.00000
      5       1.3681      1.00000
      6       2.1575      1.00008
      7       3.1396     -0.01171
      8       4.8927     -0.00000
      9       5.6113     -0.00000
     10       7.0883     -0.00000
     11       7.4592     -0.00000
     12       8.0170     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -6.0759      1.00000
      3      -4.1019      1.00000
      4      -1.3287      1.00000
      5       1.3681      1.00000
      6       2.1575      1.00008
      7       3.1396     -0.01171
      8       4.8927     -0.00000
      9       5.6113     -0.00000
     10       7.0883     -0.00000
     11       7.4592     -0.00000
     12       8.0170     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -6.0759      1.00000
      3      -4.1019      1.00000
      4      -1.3287      1.00000
      5       1.3681      1.00000
      6       2.1575      1.00008
      7       3.1396     -0.01171
      8       4.8927     -0.00000
      9       5.6113     -0.00000
     10       7.0883     -0.00000
     11       7.4592     -0.00000
     12       8.0170     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -6.0759      1.00000
      3      -4.1019      1.00000
      4      -1.3287      1.00000
      5       1.3681      1.00000
      6       2.1575      1.00008
      7       3.1396     -0.01171
      8       4.8927     -0.00000
      9       5.6113     -0.00000
     10       7.0883     -0.00000
     11       7.4592     -0.00000
     12       8.0170     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4254      1.00000
      2      -6.0759      1.00000
      3      -4.1019      1.00000
      4      -1.3287      1.00000
      5       1.3681      1.00000
      6       2.1575      1.00008
      7       3.1396     -0.01171
      8       4.8927     -0.00000
      9       5.6113     -0.00000
     10       7.0883     -0.00000
     11       7.4592     -0.00000
     12       8.0170     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0039      1.00000
      2      -3.6541      1.00000
      3      -1.9957      1.00000
      4      -1.7586      1.00000
      5      -0.6178      1.00000
      6       1.0843      1.00000
      7       1.7265      1.00000
      8       4.1097     -0.00000
      9       4.3484     -0.00000
     10       6.5845     -0.00000
     11       7.0452     -0.00000
     12       7.8141     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0039      1.00000
      2      -3.6541      1.00000
      3      -1.9957      1.00000
      4      -1.7586      1.00000
      5      -0.6178      1.00000
      6       1.0843      1.00000
      7       1.7265      1.00000
      8       4.1097     -0.00000
      9       4.3484     -0.00000
     10       6.5845     -0.00000
     11       7.0452     -0.00000
     12       7.8141     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0039      1.00000
      2      -3.6541      1.00000
      3      -1.9957      1.00000
      4      -1.7586      1.00000
      5      -0.6178      1.00000
      6       1.0843      1.00000
      7       1.7265      1.00000
      8       4.1097     -0.00000
      9       4.3484     -0.00000
     10       6.5845     -0.00000
     11       7.0452     -0.00000
     12       7.8141     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0039      1.00000
      2      -3.6541      1.00000
      3      -1.9957      1.00000
      4      -1.7586      1.00000
      5      -0.6178      1.00000
      6       1.0843      1.00000
      7       1.7265      1.00000
      8       4.1097     -0.00000
      9       4.3484     -0.00000
     10       6.5845     -0.00000
     11       7.0452     -0.00000
     12       7.8141     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0039      1.00000
      2      -3.6541      1.00000
      3      -1.9957      1.00000
      4      -1.7586      1.00000
      5      -0.6178      1.00000
      6       1.0843      1.00000
      7       1.7265      1.00000
      8       4.1097     -0.00000
      9       4.3484     -0.00000
     10       6.5845     -0.00000
     11       7.0452     -0.00000
     12       7.8141     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0039      1.00000
      2      -3.6541      1.00000
      3      -1.9957      1.00000
      4      -1.7586      1.00000
      5      -0.6178      1.00000
      6       1.0843      1.00000
      7       1.7265      1.00000
      8       4.1097     -0.00000
      9       4.3484     -0.00000
     10       6.5845     -0.00000
     11       7.0452     -0.00000
     12       7.8141     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7273      1.00000
      2      -6.3793      1.00000
      3      -4.4045      1.00000
      4      -1.6122      1.00000
      5       1.5663      1.00000
      6       4.0069     -0.00000
      7       4.2626     -0.00000
      8       5.2912     -0.00000
      9       5.5127     -0.00000
     10       5.9917     -0.00000
     11       7.0957     -0.00000
     12       7.3950     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7273      1.00000
      2      -6.3793      1.00000
      3      -4.4045      1.00000
      4      -1.6122      1.00000
      5       1.5663      1.00000
      6       4.0069     -0.00000
      7       4.2626     -0.00000
      8       5.2912     -0.00000
      9       5.5127     -0.00000
     10       5.9917     -0.00000
     11       7.0957     -0.00000
     12       7.3950     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7273      1.00000
      2      -6.3793      1.00000
      3      -4.4045      1.00000
      4      -1.6122      1.00000
      5       1.5663      1.00000
      6       4.0069     -0.00000
      7       4.2626     -0.00000
      8       5.2912     -0.00000
      9       5.5127     -0.00000
     10       5.9917     -0.00000
     11       7.0957     -0.00000
     12       7.3950     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.2586      1.00000
      3      -2.2989      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9040      1.00000
      7       3.1664     -0.00755
      8       3.6686     -0.00000
      9       4.0108     -0.00000
     10       4.8324     -0.00000
     11       6.3510     -0.00000
     12       6.8987     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.2586      1.00000
      3      -2.2989      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9040      1.00000
      7       3.1664     -0.00755
      8       3.6686     -0.00000
      9       4.0108     -0.00000
     10       4.8324     -0.00000
     11       6.3510     -0.00000
     12       6.8987     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.2586      1.00000
      3      -2.2989      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9040      1.00000
      7       3.1664     -0.00755
      8       3.6686     -0.00000
      9       4.0108     -0.00000
     10       4.8324     -0.00000
     11       6.3510     -0.00000
     12       6.8987     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.2586      1.00000
      3      -2.2989      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9040      1.00000
      7       3.1664     -0.00755
      8       3.6686     -0.00000
      9       4.0108     -0.00000
     10       4.8324     -0.00000
     11       6.3510     -0.00000
     12       6.8987     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.2586      1.00000
      3      -2.2989      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9040      1.00000
      7       3.1664     -0.00755
      8       3.6686     -0.00000
      9       4.0108     -0.00000
     10       4.8324     -0.00000
     11       6.3510     -0.00000
     12       6.8987     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.2586      1.00000
      3      -2.2989      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9040      1.00000
      7       3.1664     -0.00755
      8       3.6686     -0.00000
      9       4.0108     -0.00000
     10       4.8324     -0.00000
     11       6.3510     -0.00000
     12       6.8987     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9041      1.00000
      2      -2.8658      1.00000
      3      -1.5985      1.00000
      4      -1.5533      1.00000
      5       0.0508      1.00000
      6       0.9181      1.00000
      7       2.7045      0.73306
      8       2.9745     -0.02945
      9       3.8391     -0.00000
     10       4.7724     -0.00000
     11       6.1544     -0.00000
     12       6.4678     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9041      1.00000
      2      -2.8658      1.00000
      3      -1.5985      1.00000
      4      -1.5533      1.00000
      5       0.0508      1.00000
      6       0.9181      1.00000
      7       2.7045      0.73306
      8       2.9745     -0.02945
      9       3.8391     -0.00000
     10       4.7724     -0.00000
     11       6.1544     -0.00000
     12       6.4678     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9041      1.00000
      2      -2.8658      1.00000
      3      -1.5985      1.00000
      4      -1.5533      1.00000
      5       0.0508      1.00000
      6       0.9181      1.00000
      7       2.7045      0.73305
      8       2.9745     -0.02945
      9       3.8391     -0.00000
     10       4.7724     -0.00000
     11       6.1544     -0.00000
     12       6.4678     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1846      1.00000
      2      -1.8555      1.00000
      3      -0.2230      1.00000
      4      -0.1891      1.00000
      5      -0.0613      1.00000
      6       0.9807      1.00000
      7       1.2751      1.00000
      8       2.4499      1.02433
      9       3.6663     -0.00000
     10       3.8152     -0.00000
     11       5.9500     -0.00000
     12       6.1577     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1846      1.00000
      2      -1.8555      1.00000
      3      -0.2230      1.00000
      4      -0.1891      1.00000
      5      -0.0613      1.00000
      6       0.9807      1.00000
      7       1.2751      1.00000
      8       2.4499      1.02433
      9       3.6663     -0.00000
     10       3.8152     -0.00000
     11       5.9500     -0.00000
     12       6.1604     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1846      1.00000
      2      -1.8555      1.00000
      3      -0.2230      1.00000
      4      -0.1891      1.00000
      5      -0.0613      1.00000
      6       0.9807      1.00000
      7       1.2751      1.00000
      8       2.4499      1.02433
      9       3.6663     -0.00000
     10       3.8152     -0.00000
     11       5.9500     -0.00000
     12       6.1618     -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
  8.086  13.805   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.805  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.805   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.805  23.560   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.397 -62.167  -0.000  -0.127   0.000   0.000  -0.014  -0.000
-62.167  33.203   0.000   0.059  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099   0.000  -0.000  -0.326   0.000   0.000
 -0.127   0.059   0.000   1.662   0.000  -0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    114.3195: real time    115.2331
    FORNL :  cpu time      0.3464: real time      0.3514
    FORCOR:  cpu time      1.8816: real time      1.8931
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.546E-05 -.608E-05 0.155E+03   0.409E-13 0.246E-13 -.154E+03   -.561E-05 0.711E-05 -.112E+01
   0.302E-05 -.234E-05 0.509E+02   -.137E-12 -.823E-13 -.513E+02   -.655E-05 0.156E-05 0.519E+00
   0.308E-05 -.387E-06 -.526E+02   0.138E-12 0.849E-13 0.529E+02   -.280E-05 0.188E-05 -.233E+00
   -.147E-05 -.166E-05 -.153E+03   -.418E-13 -.224E-13 0.153E+03   0.347E-06 0.174E-05 0.824E+00
 -----------------------------------------------------------------------------------------------
   0.141E-04 -.911E-05 0.416E-01   0.721E-15 0.484E-14 0.000E+00   -.146E-04 0.123E-04 -.140E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.167608
      1.42873      0.82488      2.33311        -0.000003     -0.000001      0.155102
      2.85746      1.64976      4.65752         0.000002      0.000001      0.008819
      0.00000      0.00000      7.05473        -0.000000     -0.000001      0.003687
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000004      0.027662


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97648656 eV

  energy  without entropy=      -10.97714171  energy(sigma->0) =      -10.97670494
 
 d Force = 0.1239381E-05[ 0.111E-05, 0.137E-05]  d Energy = 0.8865900E-06 0.353E-06
 d Force = 0.2015972E-01[ 0.202E-01, 0.202E-01]  d Ewald  = 0.2015972E-01-0.131E-11


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


    POTLOK:  cpu time      1.8775: real time      1.8890


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.441E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0209
 eigenvalue spectrum of G is  0.0209


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


    WAVPRE:  cpu time      0.0054: real time      0.0692
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0345: real time      0.0346
    POTLOK:  cpu time      1.8763: real time      1.8882
    EDDIAG:  cpu time    155.7403: real time    157.1251
    CHARGE:  cpu time      0.1546: real time      0.1564
 writing wavefunctions
     LOOP+:  cpu time   1686.7814: real time   1702.0119


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


    POTLOK:  cpu time      0.6428: real time      0.6486
    SETDIJ:  cpu time      1.2379: real time      1.2434
    TRIAL :  cpu time    154.7876: real time    156.1454
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1554: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    156.8305: real time    158.2018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1013967E-02  (-0.3166888E-02)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020745 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.47765424
  -Hartree energ DENC   =      -500.86220386
  -exchange      EXHF   =        26.42291181
  -V(xc)+E(xc)   XCENC  =       -66.91383034
  PAW double counting   =     81905.88984616   -81825.12241683
  entropy T*S    EENTRO =         0.00061419
  eigenvalues    EBANDS =       -34.77755593
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97546612 eV

  energy without entropy =      -10.97608031  energy(sigma->0) =      -10.97567085
  exchange ACFDT corr.  =        -0.00159199  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2367: real time      1.2426
    TRIAL :  cpu time    155.4085: real time    156.7855
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    157.4462: real time    158.8363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7054019E-03  (-0.7726113E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020750 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.47765424
  -Hartree energ DENC   =      -500.81720745
  -exchange      EXHF   =        26.42229806
  -V(xc)+E(xc)   XCENC  =       -66.91400335
  PAW double counting   =     81908.37568356   -81827.60824125
  entropy T*S    EENTRO =         0.00061244
  eigenvalues    EBANDS =       -34.82240269
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97617152 eV

  energy without entropy =      -10.97678396  energy(sigma->0) =      -10.97637567
  exchange ACFDT corr.  =        -0.00163543  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6488
    SETDIJ:  cpu time      1.2347: real time      1.2405
    TRIAL :  cpu time    154.7308: real time    156.0995
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1546: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    156.7656: real time    158.1473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7066719E-04  (-0.8174468E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020750 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.47765424
  -Hartree energ DENC   =      -500.80719270
  -exchange      EXHF   =        26.42224187
  -V(xc)+E(xc)   XCENC  =       -66.91402190
  PAW double counting   =     81908.14435357   -81827.37690457
  entropy T*S    EENTRO =         0.00065110
  eigenvalues    EBANDS =       -34.83241829
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97624219 eV

  energy without entropy =      -10.97689329  energy(sigma->0) =      -10.97645922
  exchange ACFDT corr.  =        -0.00163648  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2344: real time      1.2401
    TRIAL :  cpu time    155.3146: real time    156.6905
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1542: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    157.3488: real time    158.7377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1579145E-03  (-0.3770375E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020753 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.47765424
  -Hartree energ DENC   =      -500.82349169
  -exchange      EXHF   =        26.42249222
  -V(xc)+E(xc)   XCENC  =       -66.91395247
  PAW double counting   =     81906.64636381   -81825.87890888
  entropy T*S    EENTRO =         0.00065148
  eigenvalues    EBANDS =       -34.81664160
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97640010 eV

  energy without entropy =      -10.97705159  energy(sigma->0) =      -10.97661726
  exchange ACFDT corr.  =        -0.00161594  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2355: real time      1.2412
    TRIAL :  cpu time    155.0489: real time    156.4248
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1552: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    157.0854: real time    158.4741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3370605E-04  (-0.2104139E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020756 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.47765424
  -Hartree energ DENC   =      -500.82994235
  -exchange      EXHF   =        26.42250236
  -V(xc)+E(xc)   XCENC  =       -66.91394661
  PAW double counting   =     81906.70139381   -81825.93393825
  entropy T*S    EENTRO =         0.00063313
  eigenvalues    EBANDS =       -34.81024165
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97643381 eV

  energy without entropy =      -10.97706694  energy(sigma->0) =      -10.97664485
  exchange ACFDT corr.  =        -0.00161580  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2359: real time      1.2415
    TRIAL :  cpu time    154.9540: real time    156.3311
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1533: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time    156.9883: real time    158.3782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3407596E-04  (-0.1636079E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020755 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.47765424
  -Hartree energ DENC   =      -500.82594707
  -exchange      EXHF   =        26.42237935
  -V(xc)+E(xc)   XCENC  =       -66.91397975
  PAW double counting   =     81907.70053895   -81826.93310180
  entropy T*S    EENTRO =         0.00063402
  eigenvalues    EBANDS =       -34.81407809
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646788 eV

  energy without entropy =      -10.97710190  energy(sigma->0) =      -10.97667922
  exchange ACFDT corr.  =        -0.00162564  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2358: real time      1.2414
    TRIAL :  cpu time    155.0535: real time    156.4331
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1541: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    157.0891: real time    158.4821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1403791E-04  (-0.5377294E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020752 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.47765424
  -Hartree energ DENC   =      -500.82479257
  -exchange      EXHF   =        26.42237999
  -V(xc)+E(xc)   XCENC  =       -66.91397983
  PAW double counting   =     81908.20764589   -81827.44020997
  entropy T*S    EENTRO =         0.00064240
  eigenvalues    EBANDS =       -34.81524684
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648192 eV

  energy without entropy =      -10.97712432  energy(sigma->0) =      -10.97669605
  exchange ACFDT corr.  =        -0.00162523  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2356: real time      1.2413
    TRIAL :  cpu time    155.0455: real time    156.4293
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.9435: real time    156.3168
    CHARGE:  cpu time      0.1542: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    312.0246: real time    314.7944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6935035E-05  (-0.5936047E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020751 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.47765424
  -Hartree energ DENC   =      -500.82560176
  -exchange      EXHF   =        26.42241659
  -V(xc)+E(xc)   XCENC  =       -66.91396601
  PAW double counting   =     81908.39754174   -81827.63010001
  entropy T*S    EENTRO =         0.00064035
  eigenvalues    EBANDS =       -34.81452324
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648886 eV

  energy without entropy =      -10.97712921  energy(sigma->0) =      -10.97670231
  exchange ACFDT corr.  =        -0.00162082  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1208


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4490       2 -70.3797       3 -70.4126       4 -70.5185
 
 
 
 E-fermi :   2.7640     XC(G=0):  -4.7907     alpha+bet : -8.1680

 Fermi energy:         2.7639548879

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3359      1.00000
      2     -10.0050      1.00000
      3      -8.0488      1.00000
      4      -5.2792      1.00000
      5      -1.9530      1.00000
      6       1.9546      1.00000
      7       4.4962     -0.00000
      8       6.5210     -0.00000
      9       6.6809     -0.00000
     10      10.8139      0.00000
     11      10.8538      0.00000
     12      15.5696      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0356      1.00000
      2      -9.7037      1.00000
      3      -7.7454      1.00000
      4      -4.9697      1.00000
      5      -1.6490      1.00000
      6       2.2562      1.00098
      7       4.7530     -0.00000
      8       6.7705     -0.00000
      9       6.9249     -0.00000
     10      10.9569      0.00000
     11      11.0689      0.00000
     12      11.9913      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0356      1.00000
      2      -9.7037      1.00000
      3      -7.7454      1.00000
      4      -4.9697      1.00000
      5      -1.6490      1.00000
      6       2.2562      1.00098
      7       4.7530     -0.00000
      8       6.7705     -0.00000
      9       6.9249     -0.00000
     10      10.9569      0.00000
     11      11.0689      0.00000
     12      11.9913      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0356      1.00000
      2      -9.7037      1.00000
      3      -7.7454      1.00000
      4      -4.9697      1.00000
      5      -1.6490      1.00000
      6       2.2562      1.00098
      7       4.7530     -0.00000
      8       6.7705     -0.00000
      9       6.9249     -0.00000
     10      10.9569      0.00000
     11      11.0689      0.00000
     12      11.9913      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1342      1.00000
      2      -8.7991      1.00000
      3      -6.8350      1.00000
      4      -4.0451      1.00000
      5      -0.7433      1.00000
      6       3.1084     -0.01749
      7       5.4887     -0.00000
      8       7.2269     -0.00000
      9       7.5759     -0.00000
     10       8.1032     -0.00000
     11       8.7770      0.00000
     12      10.4235      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1342      1.00000
      2      -8.7991      1.00000
      3      -6.8350      1.00000
      4      -4.0451      1.00000
      5      -0.7433      1.00000
      6       3.1084     -0.01749
      7       5.4887     -0.00000
      8       7.2269     -0.00000
      9       7.5759     -0.00000
     10       8.1032     -0.00000
     11       8.7770      0.00000
     12      10.4235      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1342      1.00000
      2      -8.7991      1.00000
      3      -6.8350      1.00000
      4      -4.0451      1.00000
      5      -0.7433      1.00000
      6       3.1084     -0.01749
      7       5.4887     -0.00000
      8       7.2269     -0.00000
      9       7.5759     -0.00000
     10       8.1032     -0.00000
     11       8.7770      0.00000
     12      10.4235      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6295      1.00000
      2      -7.2885      1.00000
      3      -5.3165      1.00000
      4      -2.5188      1.00000
      5       0.7172      1.00000
      6       3.2819     -0.00079
      7       4.5097     -0.00000
      8       5.0036     -0.00000
      9       6.4597     -0.00000
     10       6.9381     -0.00000
     11       8.7000      0.00000
     12       8.9572      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6295      1.00000
      2      -7.2885      1.00000
      3      -5.3165      1.00000
      4      -2.5188      1.00000
      5       0.7172      1.00000
      6       3.2819     -0.00079
      7       4.5097     -0.00000
      8       5.0036     -0.00000
      9       6.4597     -0.00000
     10       6.9381     -0.00000
     11       8.7000      0.00000
     12       8.9679      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6295      1.00000
      2      -7.2885      1.00000
      3      -5.3165      1.00000
      4      -2.5188      1.00000
      5       0.7172      1.00000
      6       3.2819     -0.00079
      7       4.5097     -0.00000
      8       5.0036     -0.00000
      9       6.4597     -0.00000
     10       6.9381     -0.00000
     11       8.7000      0.00000
     12       8.9649      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5158      1.00000
      2      -5.1673      1.00000
      3      -3.2007      1.00000
      4      -0.7571      1.00000
      5      -0.2214      1.00000
      6       1.0693      1.00000
      7       2.8582      0.14539
      8       3.0711     -0.02592
      9       5.5245     -0.00000
     10       6.4904     -0.00000
     11       8.2692      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5158      1.00000
      2      -5.1673      1.00000
      3      -3.2007      1.00000
      4      -0.7571      1.00000
      5      -0.2214      1.00000
      6       1.0693      1.00000
      7       2.8582      0.14539
      8       3.0711     -0.02592
      9       5.5245     -0.00000
     10       6.4904     -0.00000
     11       8.2692      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5158      1.00000
      2      -5.1673      1.00000
      3      -3.2007      1.00000
      4      -0.7571      1.00000
      5      -0.2214      1.00000
      6       1.0693      1.00000
      7       2.8582      0.14538
      8       3.0711     -0.02592
      9       5.5245     -0.00000
     10       6.4904     -0.00000
     11       8.2692      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8061      1.00000
      2      -3.7765      1.00000
      3      -2.4935      1.00000
      4      -2.4469      1.00000
      5      -0.8100      1.00000
      6       0.0385      1.00000
      7       2.3573      1.00715
      8       2.6161      0.97310
      9       5.2590     -0.00000
     10       5.6522     -0.00000
     11       8.4152      0.00000
     12       8.9909      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8061      1.00000
      2      -3.7765      1.00000
      3      -2.4935      1.00000
      4      -2.4469      1.00000
      5      -0.8100      1.00000
      6       0.0385      1.00000
      7       2.3573      1.00715
      8       2.6161      0.97310
      9       5.2590     -0.00000
     10       5.6522     -0.00000
     11       8.4152      0.00000
     12       8.9909      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8061      1.00000
      2      -3.7765      1.00000
      3      -2.4935      1.00000
      4      -2.4469      1.00000
      5      -0.8100      1.00000
      6       0.0385      1.00000
      7       2.3573      1.00715
      8       2.6161      0.97310
      9       5.2590     -0.00000
     10       5.6522     -0.00000
     11       8.4152      0.00000
     12       8.9909      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4347      1.00000
      2      -9.1008      1.00000
      3      -7.1386      1.00000
      4      -4.3527      1.00000
      5      -1.0440      1.00000
      6       2.8346      0.21921
      7       5.2553     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9387      0.00000
     11       9.9700      0.00000
     12      10.8688      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4347      1.00000
      2      -9.1008      1.00000
      3      -7.1386      1.00000
      4      -4.3527      1.00000
      5      -1.0440      1.00000
      6       2.8346      0.21921
      7       5.2553     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9386      0.00000
     11       9.9700      0.00000
     12      10.8628      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4347      1.00000
      2      -9.1008      1.00000
      3      -7.1386      1.00000
      4      -4.3527      1.00000
      5      -1.0440      1.00000
      6       2.8346      0.21921
      7       5.2553     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9387      0.00000
     11       9.9700      0.00000
     12      10.8649      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.8934      1.00000
      3      -5.9240      1.00000
      4      -3.1253      1.00000
      5       0.1497      1.00000
      6       3.8546     -0.00000
      7       5.6179     -0.00000
      8       6.4165     -0.00000
      9       6.9390     -0.00000
     10       8.0086     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.8934      1.00000
      3      -5.9240      1.00000
      4      -3.1253      1.00000
      5       0.1497      1.00000
      6       3.8546     -0.00000
      7       5.6179     -0.00000
      8       6.4165     -0.00000
      9       6.9390     -0.00000
     10       8.0086     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.8934      1.00000
      3      -5.9240      1.00000
      4      -3.1253      1.00000
      5       0.1497      1.00000
      6       3.8546     -0.00000
      7       5.6179     -0.00000
      8       6.4165     -0.00000
      9       6.9390     -0.00000
     10       8.0086     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.8934      1.00000
      3      -5.9240      1.00000
      4      -3.1253      1.00000
      5       0.1497      1.00000
      6       3.8546     -0.00000
      7       5.6179     -0.00000
      8       6.4165     -0.00000
      9       6.9390     -0.00000
     10       8.0086     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.8934      1.00000
      3      -5.9240      1.00000
      4      -3.1253      1.00000
      5       0.1497      1.00000
      6       3.8546     -0.00000
      7       5.6179     -0.00000
      8       6.4165     -0.00000
      9       6.9390     -0.00000
     10       8.0086     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.8934      1.00000
      3      -5.9240      1.00000
      4      -3.1253      1.00000
      5       0.1497      1.00000
      6       3.8546     -0.00000
      7       5.6179     -0.00000
      8       6.4165     -0.00000
      9       6.9390     -0.00000
     10       8.0086     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0774      1.00000
      3      -4.1029      1.00000
      4      -1.3284      1.00000
      5       1.3697      1.00000
      6       2.1587      1.00008
      7       3.1384     -0.01171
      8       4.8915     -0.00000
      9       5.6104     -0.00000
     10       7.0902     -0.00000
     11       7.4592     -0.00000
     12       8.0176     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0774      1.00000
      3      -4.1029      1.00000
      4      -1.3284      1.00000
      5       1.3697      1.00000
      6       2.1587      1.00008
      7       3.1384     -0.01171
      8       4.8915     -0.00000
      9       5.6104     -0.00000
     10       7.0902     -0.00000
     11       7.4592     -0.00000
     12       8.0176     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0774      1.00000
      3      -4.1029      1.00000
      4      -1.3284      1.00000
      5       1.3697      1.00000
      6       2.1587      1.00008
      7       3.1384     -0.01171
      8       4.8915     -0.00000
      9       5.6104     -0.00000
     10       7.0902     -0.00000
     11       7.4592     -0.00000
     12       8.0176     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0774      1.00000
      3      -4.1029      1.00000
      4      -1.3284      1.00000
      5       1.3697      1.00000
      6       2.1587      1.00008
      7       3.1384     -0.01171
      8       4.8915     -0.00000
      9       5.6104     -0.00000
     10       7.0902     -0.00000
     11       7.4592     -0.00000
     12       8.0176     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0774      1.00000
      3      -4.1029      1.00000
      4      -1.3284      1.00000
      5       1.3697      1.00000
      6       2.1587      1.00008
      7       3.1384     -0.01171
      8       4.8915     -0.00000
      9       5.6104     -0.00000
     10       7.0902     -0.00000
     11       7.4592     -0.00000
     12       8.0176     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0774      1.00000
      3      -4.1029      1.00000
      4      -1.3284      1.00000
      5       1.3697      1.00000
      6       2.1587      1.00008
      7       3.1384     -0.01171
      8       4.8915     -0.00000
      9       5.6104     -0.00000
     10       7.0902     -0.00000
     11       7.4592     -0.00000
     12       8.0176     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0011      1.00000
      2      -3.6556      1.00000
      3      -1.9920      1.00000
      4      -1.7605      1.00000
      5      -0.6193      1.00000
      6       1.0841      1.00000
      7       1.7259      1.00000
      8       4.1100     -0.00000
      9       4.3484     -0.00000
     10       6.5866     -0.00000
     11       7.0452     -0.00000
     12       7.8140     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0011      1.00000
      2      -3.6556      1.00000
      3      -1.9920      1.00000
      4      -1.7605      1.00000
      5      -0.6193      1.00000
      6       1.0841      1.00000
      7       1.7259      1.00000
      8       4.1100     -0.00000
      9       4.3484     -0.00000
     10       6.5866     -0.00000
     11       7.0452     -0.00000
     12       7.8140     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0011      1.00000
      2      -3.6556      1.00000
      3      -1.9920      1.00000
      4      -1.7605      1.00000
      5      -0.6193      1.00000
      6       1.0841      1.00000
      7       1.7259      1.00000
      8       4.1100     -0.00000
      9       4.3484     -0.00000
     10       6.5866     -0.00000
     11       7.0452     -0.00000
     12       7.8140     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0011      1.00000
      2      -3.6556      1.00000
      3      -1.9920      1.00000
      4      -1.7605      1.00000
      5      -0.6193      1.00000
      6       1.0841      1.00000
      7       1.7259      1.00000
      8       4.1100     -0.00000
      9       4.3484     -0.00000
     10       6.5866     -0.00000
     11       7.0452     -0.00000
     12       7.8140     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0011      1.00000
      2      -3.6556      1.00000
      3      -1.9920      1.00000
      4      -1.7605      1.00000
      5      -0.6193      1.00000
      6       1.0841      1.00000
      7       1.7259      1.00000
      8       4.1100     -0.00000
      9       4.3484     -0.00000
     10       6.5866     -0.00000
     11       7.0452     -0.00000
     12       7.8140     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0011      1.00000
      2      -3.6556      1.00000
      3      -1.9920      1.00000
      4      -1.7605      1.00000
      5      -0.6193      1.00000
      6       1.0841      1.00000
      7       1.7259      1.00000
      8       4.1100     -0.00000
      9       4.3484     -0.00000
     10       6.5866     -0.00000
     11       7.0452     -0.00000
     12       7.8140     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7245      1.00000
      2      -6.3808      1.00000
      3      -4.4056      1.00000
      4      -1.6119      1.00000
      5       1.5664      1.00000
      6       4.0089     -0.00000
      7       4.2658     -0.00000
      8       5.2894     -0.00000
      9       5.5138     -0.00000
     10       5.9882     -0.00000
     11       7.0947     -0.00000
     12       7.3946     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7245      1.00000
      2      -6.3808      1.00000
      3      -4.4056      1.00000
      4      -1.6119      1.00000
      5       1.5664      1.00000
      6       4.0089     -0.00000
      7       4.2658     -0.00000
      8       5.2894     -0.00000
      9       5.5138     -0.00000
     10       5.9882     -0.00000
     11       7.0947     -0.00000
     12       7.3946     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7245      1.00000
      2      -6.3808      1.00000
      3      -4.4056      1.00000
      4      -1.6119      1.00000
      5       1.5664      1.00000
      6       4.0089     -0.00000
      7       4.2658     -0.00000
      8       5.2894     -0.00000
      9       5.5138     -0.00000
     10       5.9882     -0.00000
     11       7.0947     -0.00000
     12       7.3946     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2600      1.00000
      3      -2.3000      1.00000
      4       0.1114      1.00000
      5       0.6609      1.00000
      6       1.9031      1.00000
      7       3.1690     -0.00751
      8       3.6668     -0.00000
      9       4.0114     -0.00000
     10       4.8314     -0.00000
     11       6.3506     -0.00000
     12       6.8979     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2600      1.00000
      3      -2.3000      1.00000
      4       0.1114      1.00000
      5       0.6609      1.00000
      6       1.9031      1.00000
      7       3.1690     -0.00751
      8       3.6668     -0.00000
      9       4.0114     -0.00000
     10       4.8314     -0.00000
     11       6.3506     -0.00000
     12       6.8979     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2600      1.00000
      3      -2.3000      1.00000
      4       0.1114      1.00000
      5       0.6609      1.00000
      6       1.9031      1.00000
      7       3.1690     -0.00751
      8       3.6668     -0.00000
      9       4.0114     -0.00000
     10       4.8314     -0.00000
     11       6.3506     -0.00000
     12       6.8979     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2600      1.00000
      3      -2.3000      1.00000
      4       0.1114      1.00000
      5       0.6609      1.00000
      6       1.9031      1.00000
      7       3.1690     -0.00751
      8       3.6668     -0.00000
      9       4.0114     -0.00000
     10       4.8314     -0.00000
     11       6.3506     -0.00000
     12       6.8979     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2600      1.00000
      3      -2.3000      1.00000
      4       0.1114      1.00000
      5       0.6609      1.00000
      6       1.9031      1.00000
      7       3.1690     -0.00751
      8       3.6668     -0.00000
      9       4.0114     -0.00000
     10       4.8314     -0.00000
     11       6.3506     -0.00000
     12       6.8979     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2600      1.00000
      3      -2.3000      1.00000
      4       0.1114      1.00000
      5       0.6609      1.00000
      6       1.9031      1.00000
      7       3.1690     -0.00751
      8       3.6668     -0.00000
      9       4.0114     -0.00000
     10       4.8314     -0.00000
     11       6.3506     -0.00000
     12       6.8979     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9010      1.00000
      2      -2.8630      1.00000
      3      -1.5935      1.00000
      4      -1.5614      1.00000
      5       0.0496      1.00000
      6       0.9173      1.00000
      7       2.7085      0.73182
      8       2.9727     -0.02944
      9       3.8392     -0.00000
     10       4.7719     -0.00000
     11       6.1543     -0.00000
     12       6.4660     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9010      1.00000
      2      -2.8630      1.00000
      3      -1.5935      1.00000
      4      -1.5614      1.00000
      5       0.0496      1.00000
      6       0.9173      1.00000
      7       2.7085      0.73182
      8       2.9727     -0.02944
      9       3.8392     -0.00000
     10       4.7719     -0.00000
     11       6.1543     -0.00000
     12       6.4660     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9010      1.00000
      2      -2.8630      1.00000
      3      -1.5935      1.00000
      4      -1.5614      1.00000
      5       0.0496      1.00000
      6       0.9173      1.00000
      7       2.7085      0.73182
      8       2.9727     -0.02944
      9       3.8392     -0.00000
     10       4.7719     -0.00000
     11       6.1543     -0.00000
     12       6.4660     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1816      1.00000
      2      -1.8570      1.00000
      3      -0.2196      1.00000
      4      -0.1834      1.00000
      5      -0.0656      1.00000
      6       0.9784      1.00000
      7       1.2743      1.00000
      8       2.4492      1.02439
      9       3.6645     -0.00000
     10       3.8157     -0.00000
     11       5.9499     -0.00000
     12       6.1517     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1816      1.00000
      2      -1.8570      1.00000
      3      -0.2196      1.00000
      4      -0.1834      1.00000
      5      -0.0656      1.00000
      6       0.9784      1.00000
      7       1.2743      1.00000
      8       2.4492      1.02439
      9       3.6645     -0.00000
     10       3.8157     -0.00000
     11       5.9497     -0.00000
     12       6.1246     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1816      1.00000
      2      -1.8570      1.00000
      3      -0.2196      1.00000
      4      -0.1834      1.00000
      5      -0.0656      1.00000
      6       0.9784      1.00000
      7       1.2743      1.00000
      8       2.4492      1.02439
      9       3.6645     -0.00000
     10       3.8157     -0.00000
     11       5.9496     -0.00000
     12       6.1513     -0.00000
 Fermi energy:         2.7639548879

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3359      1.00000
      2     -10.0050      1.00000
      3      -8.0488      1.00000
      4      -5.2792      1.00000
      5      -1.9530      1.00000
      6       1.9546      1.00000
      7       4.4962     -0.00000
      8       6.5210     -0.00000
      9       6.6809     -0.00000
     10      10.8139      0.00000
     11      10.8538      0.00000
     12      15.5962      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0356      1.00000
      2      -9.7037      1.00000
      3      -7.7454      1.00000
      4      -4.9697      1.00000
      5      -1.6490      1.00000
      6       2.2562      1.00098
      7       4.7530     -0.00000
      8       6.7705     -0.00000
      9       6.9249     -0.00000
     10      10.9569      0.00000
     11      11.0689      0.00000
     12      11.9913      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0356      1.00000
      2      -9.7037      1.00000
      3      -7.7454      1.00000
      4      -4.9697      1.00000
      5      -1.6490      1.00000
      6       2.2562      1.00098
      7       4.7530     -0.00000
      8       6.7705     -0.00000
      9       6.9249     -0.00000
     10      10.9569      0.00000
     11      11.0689      0.00000
     12      11.9913      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0356      1.00000
      2      -9.7037      1.00000
      3      -7.7454      1.00000
      4      -4.9697      1.00000
      5      -1.6490      1.00000
      6       2.2562      1.00098
      7       4.7530     -0.00000
      8       6.7705     -0.00000
      9       6.9249     -0.00000
     10      10.9569      0.00000
     11      11.0689      0.00000
     12      11.9913      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1342      1.00000
      2      -8.7991      1.00000
      3      -6.8350      1.00000
      4      -4.0451      1.00000
      5      -0.7433      1.00000
      6       3.1084     -0.01749
      7       5.4887     -0.00000
      8       7.2269     -0.00000
      9       7.5759     -0.00000
     10       8.1032     -0.00000
     11       8.7770      0.00000
     12      10.4235      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1342      1.00000
      2      -8.7991      1.00000
      3      -6.8350      1.00000
      4      -4.0451      1.00000
      5      -0.7433      1.00000
      6       3.1084     -0.01749
      7       5.4887     -0.00000
      8       7.2269     -0.00000
      9       7.5759     -0.00000
     10       8.1032     -0.00000
     11       8.7770      0.00000
     12      10.4235      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1342      1.00000
      2      -8.7991      1.00000
      3      -6.8350      1.00000
      4      -4.0451      1.00000
      5      -0.7433      1.00000
      6       3.1084     -0.01749
      7       5.4887     -0.00000
      8       7.2269     -0.00000
      9       7.5759     -0.00000
     10       8.1032     -0.00000
     11       8.7770      0.00000
     12      10.4235      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6295      1.00000
      2      -7.2885      1.00000
      3      -5.3165      1.00000
      4      -2.5188      1.00000
      5       0.7172      1.00000
      6       3.2819     -0.00079
      7       4.5097     -0.00000
      8       5.0036     -0.00000
      9       6.4597     -0.00000
     10       6.9381     -0.00000
     11       8.7000      0.00000
     12       9.0384      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6295      1.00000
      2      -7.2885      1.00000
      3      -5.3165      1.00000
      4      -2.5188      1.00000
      5       0.7172      1.00000
      6       3.2819     -0.00079
      7       4.5097     -0.00000
      8       5.0036     -0.00000
      9       6.4597     -0.00000
     10       6.9381     -0.00000
     11       8.7000      0.00000
     12       9.0355      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6295      1.00000
      2      -7.2885      1.00000
      3      -5.3165      1.00000
      4      -2.5188      1.00000
      5       0.7172      1.00000
      6       3.2819     -0.00079
      7       4.5097     -0.00000
      8       5.0036     -0.00000
      9       6.4597     -0.00000
     10       6.9381     -0.00000
     11       8.7000      0.00000
     12       9.0157      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5158      1.00000
      2      -5.1673      1.00000
      3      -3.2007      1.00000
      4      -0.7571      1.00000
      5      -0.2214      1.00000
      6       1.0693      1.00000
      7       2.8582      0.14539
      8       3.0711     -0.02592
      9       5.5245     -0.00000
     10       6.4904     -0.00000
     11       8.2692      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5158      1.00000
      2      -5.1673      1.00000
      3      -3.2007      1.00000
      4      -0.7571      1.00000
      5      -0.2214      1.00000
      6       1.0693      1.00000
      7       2.8582      0.14538
      8       3.0711     -0.02592
      9       5.5245     -0.00000
     10       6.4904     -0.00000
     11       8.2692      0.00000
     12       8.6814      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5158      1.00000
      2      -5.1673      1.00000
      3      -3.2007      1.00000
      4      -0.7571      1.00000
      5      -0.2214      1.00000
      6       1.0693      1.00000
      7       2.8582      0.14539
      8       3.0711     -0.02592
      9       5.5245     -0.00000
     10       6.4904     -0.00000
     11       8.2692      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8061      1.00000
      2      -3.7765      1.00000
      3      -2.4935      1.00000
      4      -2.4469      1.00000
      5      -0.8100      1.00000
      6       0.0385      1.00000
      7       2.3573      1.00715
      8       2.6161      0.97310
      9       5.2590     -0.00000
     10       5.6522     -0.00000
     11       8.4152      0.00000
     12       8.9909      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8061      1.00000
      2      -3.7765      1.00000
      3      -2.4935      1.00000
      4      -2.4469      1.00000
      5      -0.8100      1.00000
      6       0.0385      1.00000
      7       2.3573      1.00715
      8       2.6161      0.97310
      9       5.2590     -0.00000
     10       5.6522     -0.00000
     11       8.4152      0.00000
     12       8.9909      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8061      1.00000
      2      -3.7765      1.00000
      3      -2.4935      1.00000
      4      -2.4469      1.00000
      5      -0.8100      1.00000
      6       0.0385      1.00000
      7       2.3573      1.00715
      8       2.6161      0.97310
      9       5.2590     -0.00000
     10       5.6522     -0.00000
     11       8.4152      0.00000
     12       8.9909      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4347      1.00000
      2      -9.1008      1.00000
      3      -7.1386      1.00000
      4      -4.3527      1.00000
      5      -1.0440      1.00000
      6       2.8346      0.21921
      7       5.2553     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9386      0.00000
     11       9.9700      0.00000
     12      10.8556      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4347      1.00000
      2      -9.1008      1.00000
      3      -7.1386      1.00000
      4      -4.3527      1.00000
      5      -1.0440      1.00000
      6       2.8346      0.21921
      7       5.2553     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9386      0.00000
     11       9.9700      0.00000
     12      10.8476      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4347      1.00000
      2      -9.1008      1.00000
      3      -7.1386      1.00000
      4      -4.3527      1.00000
      5      -1.0440      1.00000
      6       2.8346      0.21921
      7       5.2553     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9386      0.00000
     11       9.9700      0.00000
     12      10.8523      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.8934      1.00000
      3      -5.9240      1.00000
      4      -3.1253      1.00000
      5       0.1497      1.00000
      6       3.8546     -0.00000
      7       5.6179     -0.00000
      8       6.4165     -0.00000
      9       6.9390     -0.00000
     10       8.0086     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.8934      1.00000
      3      -5.9240      1.00000
      4      -3.1253      1.00000
      5       0.1497      1.00000
      6       3.8546     -0.00000
      7       5.6179     -0.00000
      8       6.4165     -0.00000
      9       6.9390     -0.00000
     10       8.0086     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.8934      1.00000
      3      -5.9240      1.00000
      4      -3.1253      1.00000
      5       0.1497      1.00000
      6       3.8546     -0.00000
      7       5.6179     -0.00000
      8       6.4165     -0.00000
      9       6.9390     -0.00000
     10       8.0086     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.8934      1.00000
      3      -5.9240      1.00000
      4      -3.1253      1.00000
      5       0.1497      1.00000
      6       3.8546     -0.00000
      7       5.6179     -0.00000
      8       6.4165     -0.00000
      9       6.9390     -0.00000
     10       8.0086     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.8934      1.00000
      3      -5.9240      1.00000
      4      -3.1253      1.00000
      5       0.1497      1.00000
      6       3.8546     -0.00000
      7       5.6179     -0.00000
      8       6.4165     -0.00000
      9       6.9390     -0.00000
     10       8.0086     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2318      1.00000
      2      -7.8934      1.00000
      3      -5.9240      1.00000
      4      -3.1253      1.00000
      5       0.1497      1.00000
      6       3.8546     -0.00000
      7       5.6179     -0.00000
      8       6.4165     -0.00000
      9       6.9390     -0.00000
     10       8.0086     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0774      1.00000
      3      -4.1029      1.00000
      4      -1.3284      1.00000
      5       1.3697      1.00000
      6       2.1587      1.00008
      7       3.1384     -0.01171
      8       4.8915     -0.00000
      9       5.6104     -0.00000
     10       7.0902     -0.00000
     11       7.4592     -0.00000
     12       8.0176     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0774      1.00000
      3      -4.1029      1.00000
      4      -1.3284      1.00000
      5       1.3697      1.00000
      6       2.1587      1.00008
      7       3.1384     -0.01171
      8       4.8915     -0.00000
      9       5.6104     -0.00000
     10       7.0902     -0.00000
     11       7.4592     -0.00000
     12       8.0176     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0774      1.00000
      3      -4.1029      1.00000
      4      -1.3284      1.00000
      5       1.3697      1.00000
      6       2.1587      1.00008
      7       3.1384     -0.01171
      8       4.8915     -0.00000
      9       5.6104     -0.00000
     10       7.0902     -0.00000
     11       7.4592     -0.00000
     12       8.0176     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0774      1.00000
      3      -4.1029      1.00000
      4      -1.3284      1.00000
      5       1.3697      1.00000
      6       2.1587      1.00008
      7       3.1384     -0.01171
      8       4.8915     -0.00000
      9       5.6104     -0.00000
     10       7.0902     -0.00000
     11       7.4592     -0.00000
     12       8.0176     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0774      1.00000
      3      -4.1029      1.00000
      4      -1.3284      1.00000
      5       1.3697      1.00000
      6       2.1587      1.00008
      7       3.1384     -0.01171
      8       4.8915     -0.00000
      9       5.6104     -0.00000
     10       7.0902     -0.00000
     11       7.4592     -0.00000
     12       8.0176     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0774      1.00000
      3      -4.1029      1.00000
      4      -1.3284      1.00000
      5       1.3697      1.00000
      6       2.1587      1.00008
      7       3.1384     -0.01171
      8       4.8915     -0.00000
      9       5.6104     -0.00000
     10       7.0902     -0.00000
     11       7.4592     -0.00000
     12       8.0176     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0011      1.00000
      2      -3.6556      1.00000
      3      -1.9920      1.00000
      4      -1.7605      1.00000
      5      -0.6193      1.00000
      6       1.0841      1.00000
      7       1.7259      1.00000
      8       4.1100     -0.00000
      9       4.3484     -0.00000
     10       6.5866     -0.00000
     11       7.0452     -0.00000
     12       7.8140     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0011      1.00000
      2      -3.6556      1.00000
      3      -1.9920      1.00000
      4      -1.7605      1.00000
      5      -0.6193      1.00000
      6       1.0841      1.00000
      7       1.7259      1.00000
      8       4.1100     -0.00000
      9       4.3484     -0.00000
     10       6.5866     -0.00000
     11       7.0452     -0.00000
     12       7.8140     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0011      1.00000
      2      -3.6556      1.00000
      3      -1.9920      1.00000
      4      -1.7605      1.00000
      5      -0.6193      1.00000
      6       1.0841      1.00000
      7       1.7259      1.00000
      8       4.1100     -0.00000
      9       4.3484     -0.00000
     10       6.5866     -0.00000
     11       7.0452     -0.00000
     12       7.8140     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0011      1.00000
      2      -3.6556      1.00000
      3      -1.9920      1.00000
      4      -1.7605      1.00000
      5      -0.6193      1.00000
      6       1.0841      1.00000
      7       1.7259      1.00000
      8       4.1100     -0.00000
      9       4.3484     -0.00000
     10       6.5866     -0.00000
     11       7.0452     -0.00000
     12       7.8140     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0011      1.00000
      2      -3.6556      1.00000
      3      -1.9920      1.00000
      4      -1.7605      1.00000
      5      -0.6193      1.00000
      6       1.0841      1.00000
      7       1.7259      1.00000
      8       4.1100     -0.00000
      9       4.3484     -0.00000
     10       6.5866     -0.00000
     11       7.0452     -0.00000
     12       7.8140     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0011      1.00000
      2      -3.6556      1.00000
      3      -1.9920      1.00000
      4      -1.7605      1.00000
      5      -0.6193      1.00000
      6       1.0841      1.00000
      7       1.7259      1.00000
      8       4.1100     -0.00000
      9       4.3484     -0.00000
     10       6.5866     -0.00000
     11       7.0452     -0.00000
     12       7.8140     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7245      1.00000
      2      -6.3808      1.00000
      3      -4.4056      1.00000
      4      -1.6119      1.00000
      5       1.5664      1.00000
      6       4.0089     -0.00000
      7       4.2658     -0.00000
      8       5.2894     -0.00000
      9       5.5138     -0.00000
     10       5.9882     -0.00000
     11       7.0947     -0.00000
     12       7.3946     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7245      1.00000
      2      -6.3808      1.00000
      3      -4.4056      1.00000
      4      -1.6119      1.00000
      5       1.5664      1.00000
      6       4.0089     -0.00000
      7       4.2658     -0.00000
      8       5.2894     -0.00000
      9       5.5138     -0.00000
     10       5.9882     -0.00000
     11       7.0947     -0.00000
     12       7.3946     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7245      1.00000
      2      -6.3808      1.00000
      3      -4.4056      1.00000
      4      -1.6119      1.00000
      5       1.5664      1.00000
      6       4.0089     -0.00000
      7       4.2658     -0.00000
      8       5.2894     -0.00000
      9       5.5138     -0.00000
     10       5.9882     -0.00000
     11       7.0947     -0.00000
     12       7.3946     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2600      1.00000
      3      -2.3000      1.00000
      4       0.1114      1.00000
      5       0.6609      1.00000
      6       1.9031      1.00000
      7       3.1690     -0.00751
      8       3.6668     -0.00000
      9       4.0114     -0.00000
     10       4.8314     -0.00000
     11       6.3506     -0.00000
     12       6.8979     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2600      1.00000
      3      -2.3000      1.00000
      4       0.1114      1.00000
      5       0.6609      1.00000
      6       1.9031      1.00000
      7       3.1690     -0.00751
      8       3.6668     -0.00000
      9       4.0114     -0.00000
     10       4.8314     -0.00000
     11       6.3506     -0.00000
     12       6.8979     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2600      1.00000
      3      -2.3000      1.00000
      4       0.1114      1.00000
      5       0.6609      1.00000
      6       1.9031      1.00000
      7       3.1690     -0.00751
      8       3.6668     -0.00000
      9       4.0114     -0.00000
     10       4.8314     -0.00000
     11       6.3506     -0.00000
     12       6.8979     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2600      1.00000
      3      -2.3000      1.00000
      4       0.1114      1.00000
      5       0.6609      1.00000
      6       1.9031      1.00000
      7       3.1690     -0.00751
      8       3.6668     -0.00000
      9       4.0114     -0.00000
     10       4.8314     -0.00000
     11       6.3506     -0.00000
     12       6.8979     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2600      1.00000
      3      -2.3000      1.00000
      4       0.1114      1.00000
      5       0.6609      1.00000
      6       1.9031      1.00000
      7       3.1690     -0.00751
      8       3.6668     -0.00000
      9       4.0114     -0.00000
     10       4.8314     -0.00000
     11       6.3506     -0.00000
     12       6.8979     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2600      1.00000
      3      -2.3000      1.00000
      4       0.1114      1.00000
      5       0.6609      1.00000
      6       1.9031      1.00000
      7       3.1690     -0.00751
      8       3.6668     -0.00000
      9       4.0114     -0.00000
     10       4.8314     -0.00000
     11       6.3506     -0.00000
     12       6.8979     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9010      1.00000
      2      -2.8630      1.00000
      3      -1.5935      1.00000
      4      -1.5614      1.00000
      5       0.0496      1.00000
      6       0.9173      1.00000
      7       2.7085      0.73182
      8       2.9727     -0.02944
      9       3.8392     -0.00000
     10       4.7719     -0.00000
     11       6.1543     -0.00000
     12       6.4660     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9010      1.00000
      2      -2.8630      1.00000
      3      -1.5935      1.00000
      4      -1.5614      1.00000
      5       0.0496      1.00000
      6       0.9173      1.00000
      7       2.7085      0.73182
      8       2.9727     -0.02944
      9       3.8392     -0.00000
     10       4.7719     -0.00000
     11       6.1543     -0.00000
     12       6.4660     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9010      1.00000
      2      -2.8630      1.00000
      3      -1.5935      1.00000
      4      -1.5614      1.00000
      5       0.0496      1.00000
      6       0.9173      1.00000
      7       2.7085      0.73181
      8       2.9727     -0.02944
      9       3.8392     -0.00000
     10       4.7719     -0.00000
     11       6.1543     -0.00000
     12       6.4660     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1816      1.00000
      2      -1.8570      1.00000
      3      -0.2196      1.00000
      4      -0.1834      1.00000
      5      -0.0656      1.00000
      6       0.9784      1.00000
      7       1.2743      1.00000
      8       2.4492      1.02439
      9       3.6645     -0.00000
     10       3.8157     -0.00000
     11       5.9498     -0.00000
     12       6.1570     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1816      1.00000
      2      -1.8570      1.00000
      3      -0.2196      1.00000
      4      -0.1834      1.00000
      5      -0.0656      1.00000
      6       0.9784      1.00000
      7       1.2743      1.00000
      8       2.4492      1.02439
      9       3.6645     -0.00000
     10       3.8157     -0.00000
     11       5.9498     -0.00000
     12       6.1600     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1816      1.00000
      2      -1.8570      1.00000
      3      -0.2196      1.00000
      4      -0.1834      1.00000
      5      -0.0656      1.00000
      6       0.9784      1.00000
      7       1.2743      1.00000
      8       2.4492      1.02439
      9       3.6645     -0.00000
     10       3.8157     -0.00000
     11       5.9497     -0.00000
     12       6.1618     -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
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.802  23.557  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.802  23.557  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.403 -62.170  -0.000  -0.128   0.000   0.000  -0.014   0.000
-62.170  33.205   0.000   0.059  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099  -0.000   0.000  -0.326   0.000  -0.000
 -0.128   0.059  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    114.1745: real time    115.0744
    FORNL :  cpu time      0.3448: real time      0.3499
    FORCOR:  cpu time      1.8833: real time      1.8944
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.188E-05 -.351E-07 0.155E+03   0.411E-13 0.247E-13 -.154E+03   0.165E-05 -.427E-06 -.112E+01
   -.645E-05 0.476E-06 0.509E+02   -.130E-12 -.780E-13 -.513E+02   0.659E-05 -.375E-06 0.521E+00
   -.251E-05 0.216E-05 -.527E+02   0.131E-12 0.851E-13 0.529E+02   0.210E-05 -.392E-06 -.234E+00
   0.826E-06 0.237E-05 -.153E+03   -.408E-13 -.269E-13 0.153E+03   -.302E-06 -.352E-05 0.826E+00
 -----------------------------------------------------------------------------------------------
   -.807E-05 0.656E-05 -.215E-01   0.721E-15 0.484E-14 0.000E+00   0.100E-04 -.471E-05 -.934E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.155776
      1.42873      0.82488      2.33311         0.000000      0.000000      0.143605
      2.85746      1.64976      4.65781        -0.000000      0.000002     -0.003778
      0.00000      0.00000      7.05501        -0.000000     -0.000001      0.015948
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002     -0.030660


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97648886 eV

  energy  without entropy=      -10.97712921  energy(sigma->0) =      -10.97670231
 
 d Force = 0.3444006E-05[ 0.333E-05, 0.356E-05]  d Energy = 0.2298577E-05 0.115E-05
 d Force = 0.5749765E-01[ 0.575E-01, 0.575E-01]  d Ewald  = 0.5749765E-01-0.130E-10


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


    POTLOK:  cpu time      1.8809: real time      1.8923


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.130E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0158
 eigenvalue spectrum of G is  0.0158


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


    WAVPRE:  cpu time      0.0054: real time      0.0721
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0343: real time      0.0345
    POTLOK:  cpu time      1.8758: real time      1.8891
    EDDIAG:  cpu time    155.6547: real time    157.0398
    CHARGE:  cpu time      0.1543: real time      0.1558
 writing wavefunctions
     LOOP+:  cpu time   1688.1099: real time   1703.2348


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


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2341: real time      1.2397
    TRIAL :  cpu time    155.3160: real time    156.6849
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1552: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    157.3560: real time    158.7386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1104082E-02  (-0.3456433E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020761 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.46083973
  -Hartree energ DENC   =      -500.80458342
  -exchange      EXHF   =        26.42205932
  -V(xc)+E(xc)   XCENC  =       -66.91405939
  PAW double counting   =     81909.94270620   -81829.17525543
  entropy T*S    EENTRO =         0.00065867
  eigenvalues    EBANDS =       -34.81710783
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97537784 eV

  energy without entropy =      -10.97603651  energy(sigma->0) =      -10.97559740
  exchange ACFDT corr.  =        -0.00164952  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2373: real time      1.2431
    TRIAL :  cpu time    155.1114: real time    156.4860
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1552: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    157.1498: real time    158.5373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7694891E-03  (-0.8038063E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020758 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.46083973
  -Hartree energ DENC   =      -500.82045978
  -exchange      EXHF   =        26.42248310
  -V(xc)+E(xc)   XCENC  =       -66.91394947
  PAW double counting   =     81908.07095800   -81827.30350176
  entropy T*S    EENTRO =         0.00065282
  eigenvalues    EBANDS =       -34.80260897
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97614733 eV

  energy without entropy =      -10.97680015  energy(sigma->0) =      -10.97636494
  exchange ACFDT corr.  =        -0.00161273  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2357: real time      1.2413
    TRIAL :  cpu time    155.7841: real time    157.1714
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    157.8206: real time    159.2207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7414025E-04  (-0.8909233E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020762 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.46083973
  -Hartree energ DENC   =      -500.81206147
  -exchange      EXHF   =        26.42240481
  -V(xc)+E(xc)   XCENC  =       -66.91397567
  PAW double counting   =     81908.75086189   -81827.98340512
  entropy T*S    EENTRO =         0.00061438
  eigenvalues    EBANDS =       -34.81097162
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97622147 eV

  energy without entropy =      -10.97683585  energy(sigma->0) =      -10.97642626
  exchange ACFDT corr.  =        -0.00161584  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6496
    SETDIJ:  cpu time      1.2364: real time      1.2420
    TRIAL :  cpu time    155.0694: real time    156.4494
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1557: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.1077: real time    158.5011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1710142E-03  (-0.4089406E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020761 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.46083973
  -Hartree energ DENC   =      -500.79853989
  -exchange      EXHF   =        26.42212711
  -V(xc)+E(xc)   XCENC  =       -66.91405327
  PAW double counting   =     81910.39835453   -81829.63092311
  entropy T*S    EENTRO =         0.00061914
  eigenvalues    EBANDS =       -34.82424513
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97639248 eV

  energy without entropy =      -10.97701162  energy(sigma->0) =      -10.97659886
  exchange ACFDT corr.  =        -0.00163633  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6486
    SETDIJ:  cpu time      1.2327: real time      1.2384
    TRIAL :  cpu time    155.1976: real time    156.5745
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1539: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    157.2299: real time    158.6200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3662307E-04  (-0.2291838E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020758 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.46083973
  -Hartree energ DENC   =      -500.80346036
  -exchange      EXHF   =        26.42216495
  -V(xc)+E(xc)   XCENC  =       -66.91404254
  PAW double counting   =     81910.39988677   -81829.63245608
  entropy T*S    EENTRO =         0.00064016
  eigenvalues    EBANDS =       -34.81941386
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642911 eV

  energy without entropy =      -10.97706927  energy(sigma->0) =      -10.97664249
  exchange ACFDT corr.  =        -0.00163381  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6490
    SETDIJ:  cpu time      1.2327: real time      1.2384
    TRIAL :  cpu time    154.8317: real time    156.2099
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1538: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time    156.8649: real time    158.2557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3777667E-04  (-0.1661342E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020758 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.46083973
  -Hartree energ DENC   =      -500.81255335
  -exchange      EXHF   =        26.42231399
  -V(xc)+E(xc)   XCENC  =       -66.91400170
  PAW double counting   =     81909.77381230   -81829.00636409
  entropy T*S    EENTRO =         0.00063773
  eigenvalues    EBANDS =       -34.81058709
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646688 eV

  energy without entropy =      -10.97710462  energy(sigma->0) =      -10.97667946
  exchange ACFDT corr.  =        -0.00162260  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6491
    SETDIJ:  cpu time      1.2341: real time      1.2396
    TRIAL :  cpu time    155.7366: real time    157.1225
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1538: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time    157.7712: real time    159.1698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1437421E-04  (-0.5923216E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020759 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.46083973
  -Hartree energ DENC   =      -500.81109539
  -exchange      EXHF   =        26.42230109
  -V(xc)+E(xc)   XCENC  =       -66.91400542
  PAW double counting   =     81909.97288116   -81829.20543632
  entropy T*S    EENTRO =         0.00062664
  eigenvalues    EBANDS =       -34.81203700
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648126 eV

  energy without entropy =      -10.97710790  energy(sigma->0) =      -10.97669014
  exchange ACFDT corr.  =        -0.00162389  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6490
    SETDIJ:  cpu time      1.2326: real time      1.2383
    TRIAL :  cpu time    155.4867: real time    156.8558
    CORREC:  cpu time      0.0020: real time      0.0021
    EDDIAG:  cpu time    155.7447: real time    157.1133
    CHARGE:  cpu time      0.1545: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    313.2649: real time    316.0155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8028714E-05  (-0.6073347E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020758 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.46083973
  -Hartree energ DENC   =      -500.80594481
  -exchange      EXHF   =        26.42223486
  -V(xc)+E(xc)   XCENC  =       -66.91402618
  PAW double counting   =     81910.50184153   -81829.73440424
  entropy T*S    EENTRO =         0.00062776
  eigenvalues    EBANDS =       -34.81708126
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648929 eV

  energy without entropy =      -10.97711705  energy(sigma->0) =      -10.97669854
  exchange ACFDT corr.  =        -0.00162980  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0773


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4886       2 -70.3986       3 -70.3944       4 -70.4793
 
 
 
 E-fermi :   2.7639     XC(G=0):  -4.7907     alpha+bet : -8.1680

 Fermi energy:         2.7639034778

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3383      1.00000
      2     -10.0037      1.00000
      3      -8.0476      1.00000
      4      -5.2799      1.00000
      5      -1.9533      1.00000
      6       1.9549      1.00000
      7       4.4961     -0.00000
      8       6.5210     -0.00000
      9       6.6808     -0.00000
     10      10.8134      0.00000
     11      10.8542      0.00000
     12      15.5669      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0380      1.00000
      2      -9.7024      1.00000
      3      -7.7442      1.00000
      4      -4.9705      1.00000
      5      -1.6493      1.00000
      6       2.2566      1.00098
      7       4.7528     -0.00000
      8       6.7706     -0.00000
      9       6.9248     -0.00000
     10      10.9565      0.00000
     11      11.0690      0.00000
     12      11.9890      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0380      1.00000
      2      -9.7024      1.00000
      3      -7.7442      1.00000
      4      -4.9705      1.00000
      5      -1.6493      1.00000
      6       2.2566      1.00098
      7       4.7528     -0.00000
      8       6.7706     -0.00000
      9       6.9248     -0.00000
     10      10.9565      0.00000
     11      11.0690      0.00000
     12      11.9890      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0380      1.00000
      2      -9.7024      1.00000
      3      -7.7442      1.00000
      4      -4.9705      1.00000
      5      -1.6493      1.00000
      6       2.2566      1.00098
      7       4.7528     -0.00000
      8       6.7706     -0.00000
      9       6.9248     -0.00000
     10      10.9565      0.00000
     11      11.0690      0.00000
     12      11.9890      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1366      1.00000
      2      -8.7978      1.00000
      3      -6.8338      1.00000
      4      -4.0458      1.00000
      5      -0.7436      1.00000
      6       3.1088     -0.01754
      7       5.4885     -0.00000
      8       7.2259     -0.00000
      9       7.5757     -0.00000
     10       8.1016     -0.00000
     11       8.7787      0.00000
     12      10.4248      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1366      1.00000
      2      -8.7978      1.00000
      3      -6.8338      1.00000
      4      -4.0458      1.00000
      5      -0.7436      1.00000
      6       3.1088     -0.01754
      7       5.4885     -0.00000
      8       7.2259     -0.00000
      9       7.5757     -0.00000
     10       8.1016     -0.00000
     11       8.7787      0.00000
     12      10.4248      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1366      1.00000
      2      -8.7978      1.00000
      3      -6.8338      1.00000
      4      -4.0458      1.00000
      5      -0.7436      1.00000
      6       3.1088     -0.01754
      7       5.4885     -0.00000
      8       7.2259     -0.00000
      9       7.5757     -0.00000
     10       8.1016     -0.00000
     11       8.7787      0.00000
     12      10.4248      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6320      1.00000
      2      -7.2872      1.00000
      3      -5.3152      1.00000
      4      -2.5196      1.00000
      5       0.7169      1.00000
      6       3.2798     -0.00079
      7       4.5096     -0.00000
      8       5.0052     -0.00000
      9       6.4609     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       8.9567      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6320      1.00000
      2      -7.2872      1.00000
      3      -5.3152      1.00000
      4      -2.5196      1.00000
      5       0.7169      1.00000
      6       3.2798     -0.00079
      7       4.5096     -0.00000
      8       5.0051     -0.00000
      9       6.4609     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       8.9660      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6320      1.00000
      2      -7.2872      1.00000
      3      -5.3152      1.00000
      4      -2.5196      1.00000
      5       0.7169      1.00000
      6       3.2798     -0.00079
      7       4.5096     -0.00000
      8       5.0051     -0.00000
      9       6.4609     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       8.9635      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5183      1.00000
      2      -5.1660      1.00000
      3      -3.1994      1.00000
      4      -0.7592      1.00000
      5      -0.2221      1.00000
      6       1.0702      1.00000
      7       2.8586      0.14532
      8       3.0718     -0.02593
      9       5.5240     -0.00000
     10       6.4907     -0.00000
     11       8.2688      0.00000
     12       8.6813      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5183      1.00000
      2      -5.1660      1.00000
      3      -3.1994      1.00000
      4      -0.7592      1.00000
      5      -0.2221      1.00000
      6       1.0702      1.00000
      7       2.8586      0.14533
      8       3.0718     -0.02593
      9       5.5240     -0.00000
     10       6.4907     -0.00000
     11       8.2688      0.00000
     12       8.6813      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5183      1.00000
      2      -5.1660      1.00000
      3      -3.1994      1.00000
      4      -0.7592      1.00000
      5      -0.2221      1.00000
      6       1.0702      1.00000
      7       2.8586      0.14531
      8       3.0718     -0.02593
      9       5.5240     -0.00000
     10       6.4907     -0.00000
     11       8.2688      0.00000
     12       8.6813      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8089      1.00000
      2      -3.7789      1.00000
      3      -2.4960      1.00000
      4      -2.4415      1.00000
      5      -0.8085      1.00000
      6       0.0395      1.00000
      7       2.3568      1.00715
      8       2.6154      0.97326
      9       5.2590     -0.00000
     10       5.6515     -0.00000
     11       8.4156      0.00000
     12       8.9911      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8089      1.00000
      2      -3.7789      1.00000
      3      -2.4960      1.00000
      4      -2.4415      1.00000
      5      -0.8085      1.00000
      6       0.0395      1.00000
      7       2.3567      1.00715
      8       2.6154      0.97326
      9       5.2590     -0.00000
     10       5.6515     -0.00000
     11       8.4156      0.00000
     12       8.9911      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8089      1.00000
      2      -3.7789      1.00000
      3      -2.4960      1.00000
      4      -2.4415      1.00000
      5      -0.8085      1.00000
      6       0.0395      1.00000
      7       2.3568      1.00715
      8       2.6154      0.97326
      9       5.2590     -0.00000
     10       5.6515     -0.00000
     11       8.4156      0.00000
     12       8.9911      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4372      1.00000
      2      -9.0995      1.00000
      3      -7.1373      1.00000
      4      -4.3534      1.00000
      5      -1.0444      1.00000
      6       2.8350      0.22012
      7       5.2551     -0.00000
      8       7.2497     -0.00000
      9       7.3837     -0.00000
     10       9.9329      0.00000
     11       9.9706      0.00000
     12      10.8648      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4372      1.00000
      2      -9.0995      1.00000
      3      -7.1373      1.00000
      4      -4.3534      1.00000
      5      -1.0444      1.00000
      6       2.8350      0.22012
      7       5.2551     -0.00000
      8       7.2497     -0.00000
      9       7.3837     -0.00000
     10       9.9329      0.00000
     11       9.9705      0.00000
     12      10.8644      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4372      1.00000
      2      -9.0995      1.00000
      3      -7.1373      1.00000
      4      -4.3534      1.00000
      5      -1.0444      1.00000
      6       2.8350      0.22012
      7       5.2551     -0.00000
      8       7.2497     -0.00000
      9       7.3837     -0.00000
     10       9.9329      0.00000
     11       9.9705      0.00000
     12      10.8673      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2342      1.00000
      2      -7.8920      1.00000
      3      -5.9227      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8548     -0.00000
      7       5.6159     -0.00000
      8       6.4159     -0.00000
      9       6.9406     -0.00000
     10       8.0072     -0.00000
     11       8.3988      0.00000
     12       8.5534      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2342      1.00000
      2      -7.8920      1.00000
      3      -5.9227      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8548     -0.00000
      7       5.6159     -0.00000
      8       6.4159     -0.00000
      9       6.9406     -0.00000
     10       8.0072     -0.00000
     11       8.3988      0.00000
     12       8.5534      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2342      1.00000
      2      -7.8920      1.00000
      3      -5.9227      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8548     -0.00000
      7       5.6159     -0.00000
      8       6.4159     -0.00000
      9       6.9406     -0.00000
     10       8.0072     -0.00000
     11       8.3988      0.00000
     12       8.5534      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2342      1.00000
      2      -7.8920      1.00000
      3      -5.9227      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8548     -0.00000
      7       5.6159     -0.00000
      8       6.4159     -0.00000
      9       6.9406     -0.00000
     10       8.0072     -0.00000
     11       8.3988      0.00000
     12       8.5534      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2342      1.00000
      2      -7.8920      1.00000
      3      -5.9227      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8548     -0.00000
      7       5.6159     -0.00000
      8       6.4159     -0.00000
      9       6.9406     -0.00000
     10       8.0072     -0.00000
     11       8.3988      0.00000
     12       8.5534      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2342      1.00000
      2      -7.8920      1.00000
      3      -5.9227      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8548     -0.00000
      7       5.6159     -0.00000
      8       6.4159     -0.00000
      9       6.9406     -0.00000
     10       8.0072     -0.00000
     11       8.3988      0.00000
     12       8.5534      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0760      1.00000
      3      -4.1016      1.00000
      4      -1.3291      1.00000
      5       1.3683      1.00000
      6       2.1575      1.00008
      7       3.1395     -0.01171
      8       4.8930     -0.00000
      9       5.6108     -0.00000
     10       7.0883     -0.00000
     11       7.4589     -0.00000
     12       8.0171     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0760      1.00000
      3      -4.1016      1.00000
      4      -1.3291      1.00000
      5       1.3683      1.00000
      6       2.1575      1.00008
      7       3.1395     -0.01171
      8       4.8930     -0.00000
      9       5.6108     -0.00000
     10       7.0883     -0.00000
     11       7.4589     -0.00000
     12       8.0171     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0760      1.00000
      3      -4.1016      1.00000
      4      -1.3291      1.00000
      5       1.3683      1.00000
      6       2.1575      1.00008
      7       3.1395     -0.01171
      8       4.8930     -0.00000
      9       5.6108     -0.00000
     10       7.0883     -0.00000
     11       7.4589     -0.00000
     12       8.0171     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0760      1.00000
      3      -4.1016      1.00000
      4      -1.3291      1.00000
      5       1.3683      1.00000
      6       2.1575      1.00008
      7       3.1395     -0.01171
      8       4.8930     -0.00000
      9       5.6108     -0.00000
     10       7.0883     -0.00000
     11       7.4589     -0.00000
     12       8.0171     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0760      1.00000
      3      -4.1016      1.00000
      4      -1.3291      1.00000
      5       1.3683      1.00000
      6       2.1575      1.00008
      7       3.1395     -0.01171
      8       4.8930     -0.00000
      9       5.6108     -0.00000
     10       7.0883     -0.00000
     11       7.4589     -0.00000
     12       8.0171     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0760      1.00000
      3      -4.1016      1.00000
      4      -1.3291      1.00000
      5       1.3683      1.00000
      6       2.1575      1.00008
      7       3.1395     -0.01171
      8       4.8930     -0.00000
      9       5.6108     -0.00000
     10       7.0883     -0.00000
     11       7.4589     -0.00000
     12       8.0171     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6542      1.00000
      3      -1.9954      1.00000
      4      -1.7582      1.00000
      5      -0.6179      1.00000
      6       1.0842      1.00000
      7       1.7264      1.00000
      8       4.1094     -0.00000
      9       4.3481     -0.00000
     10       6.5847     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6542      1.00000
      3      -1.9954      1.00000
      4      -1.7582      1.00000
      5      -0.6179      1.00000
      6       1.0842      1.00000
      7       1.7264      1.00000
      8       4.1094     -0.00000
      9       4.3481     -0.00000
     10       6.5847     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6542      1.00000
      3      -1.9954      1.00000
      4      -1.7582      1.00000
      5      -0.6179      1.00000
      6       1.0842      1.00000
      7       1.7264      1.00000
      8       4.1094     -0.00000
      9       4.3481     -0.00000
     10       6.5847     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6542      1.00000
      3      -1.9954      1.00000
      4      -1.7582      1.00000
      5      -0.6179      1.00000
      6       1.0842      1.00000
      7       1.7264      1.00000
      8       4.1094     -0.00000
      9       4.3481     -0.00000
     10       6.5847     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6542      1.00000
      3      -1.9954      1.00000
      4      -1.7582      1.00000
      5      -0.6179      1.00000
      6       1.0842      1.00000
      7       1.7264      1.00000
      8       4.1094     -0.00000
      9       4.3481     -0.00000
     10       6.5847     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6542      1.00000
      3      -1.9954      1.00000
      4      -1.7582      1.00000
      5      -0.6179      1.00000
      6       1.0842      1.00000
      7       1.7264      1.00000
      8       4.1094     -0.00000
      9       4.3481     -0.00000
     10       6.5847     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7270      1.00000
      2      -6.3794      1.00000
      3      -4.4043      1.00000
      4      -1.6126      1.00000
      5       1.5661      1.00000
      6       4.0072     -0.00000
      7       4.2629     -0.00000
      8       5.2911     -0.00000
      9       5.5124     -0.00000
     10       5.9913     -0.00000
     11       7.0958     -0.00000
     12       7.3951     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7270      1.00000
      2      -6.3794      1.00000
      3      -4.4043      1.00000
      4      -1.6126      1.00000
      5       1.5661      1.00000
      6       4.0072     -0.00000
      7       4.2629     -0.00000
      8       5.2911     -0.00000
      9       5.5124     -0.00000
     10       5.9913     -0.00000
     11       7.0958     -0.00000
     12       7.3951     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7270      1.00000
      2      -6.3794      1.00000
      3      -4.4043      1.00000
      4      -1.6126      1.00000
      5       1.5661      1.00000
      6       4.0072     -0.00000
      7       4.2629     -0.00000
      8       5.2911     -0.00000
      9       5.5124     -0.00000
     10       5.9913     -0.00000
     11       7.0958     -0.00000
     12       7.3951     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2587      1.00000
      3      -2.2987      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9039      1.00000
      7       3.1665     -0.00749
      8       3.6689     -0.00000
      9       4.0108     -0.00000
     10       4.8323     -0.00000
     11       6.3509     -0.00000
     12       6.8987     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2587      1.00000
      3      -2.2987      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9039      1.00000
      7       3.1665     -0.00749
      8       3.6689     -0.00000
      9       4.0108     -0.00000
     10       4.8323     -0.00000
     11       6.3509     -0.00000
     12       6.8987     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2587      1.00000
      3      -2.2987      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9039      1.00000
      7       3.1665     -0.00749
      8       3.6689     -0.00000
      9       4.0108     -0.00000
     10       4.8323     -0.00000
     11       6.3509     -0.00000
     12       6.8987     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2587      1.00000
      3      -2.2987      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9039      1.00000
      7       3.1665     -0.00749
      8       3.6689     -0.00000
      9       4.0108     -0.00000
     10       4.8323     -0.00000
     11       6.3509     -0.00000
     12       6.8987     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2587      1.00000
      3      -2.2987      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9039      1.00000
      7       3.1665     -0.00749
      8       3.6689     -0.00000
      9       4.0108     -0.00000
     10       4.8323     -0.00000
     11       6.3509     -0.00000
     12       6.8987     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2587      1.00000
      3      -2.2987      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9039      1.00000
      7       3.1665     -0.00749
      8       3.6689     -0.00000
      9       4.0108     -0.00000
     10       4.8323     -0.00000
     11       6.3509     -0.00000
     12       6.8987     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9038      1.00000
      2      -2.8654      1.00000
      3      -1.5989      1.00000
      4      -1.5530      1.00000
      5       0.0511      1.00000
      6       0.9183      1.00000
      7       2.7047      0.73088
      8       2.9743     -0.02940
      9       3.8388     -0.00000
     10       4.7722     -0.00000
     11       6.1542     -0.00000
     12       6.4681     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9038      1.00000
      2      -2.8654      1.00000
      3      -1.5989      1.00000
      4      -1.5530      1.00000
      5       0.0511      1.00000
      6       0.9183      1.00000
      7       2.7047      0.73088
      8       2.9743     -0.02940
      9       3.8388     -0.00000
     10       4.7722     -0.00000
     11       6.1542     -0.00000
     12       6.4681     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9038      1.00000
      2      -2.8654      1.00000
      3      -1.5989      1.00000
      4      -1.5530      1.00000
      5       0.0511      1.00000
      6       0.9183      1.00000
      7       2.7047      0.73088
      8       2.9743     -0.02940
      9       3.8388     -0.00000
     10       4.7722     -0.00000
     11       6.1542     -0.00000
     12       6.4681     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1842      1.00000
      2      -1.8556      1.00000
      3      -0.2227      1.00000
      4      -0.1888      1.00000
      5      -0.0608      1.00000
      6       0.9807      1.00000
      7       1.2750      1.00000
      8       2.4500      1.02439
      9       3.6661     -0.00000
     10       3.8153     -0.00000
     11       5.9496     -0.00000
     12       6.1506     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1842      1.00000
      2      -1.8556      1.00000
      3      -0.2227      1.00000
      4      -0.1888      1.00000
      5      -0.0608      1.00000
      6       0.9807      1.00000
      7       1.2750      1.00000
      8       2.4500      1.02440
      9       3.6661     -0.00000
     10       3.8153     -0.00000
     11       5.9495     -0.00000
     12       6.1222     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1842      1.00000
      2      -1.8556      1.00000
      3      -0.2227      1.00000
      4      -0.1888      1.00000
      5      -0.0608      1.00000
      6       0.9807      1.00000
      7       1.2750      1.00000
      8       2.4500      1.02439
      9       3.6661     -0.00000
     10       3.8153     -0.00000
     11       5.9494     -0.00000
     12       6.1502     -0.00000
 Fermi energy:         2.7639034778

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3383      1.00000
      2     -10.0037      1.00000
      3      -8.0476      1.00000
      4      -5.2799      1.00000
      5      -1.9533      1.00000
      6       1.9549      1.00000
      7       4.4961     -0.00000
      8       6.5210     -0.00000
      9       6.6808     -0.00000
     10      10.8134      0.00000
     11      10.8542      0.00000
     12      15.5966      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0380      1.00000
      2      -9.7024      1.00000
      3      -7.7442      1.00000
      4      -4.9705      1.00000
      5      -1.6493      1.00000
      6       2.2566      1.00098
      7       4.7528     -0.00000
      8       6.7706     -0.00000
      9       6.9248     -0.00000
     10      10.9565      0.00000
     11      11.0690      0.00000
     12      11.9890      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0380      1.00000
      2      -9.7024      1.00000
      3      -7.7442      1.00000
      4      -4.9705      1.00000
      5      -1.6493      1.00000
      6       2.2566      1.00098
      7       4.7528     -0.00000
      8       6.7706     -0.00000
      9       6.9248     -0.00000
     10      10.9565      0.00000
     11      11.0690      0.00000
     12      11.9890      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0380      1.00000
      2      -9.7024      1.00000
      3      -7.7442      1.00000
      4      -4.9705      1.00000
      5      -1.6493      1.00000
      6       2.2566      1.00098
      7       4.7528     -0.00000
      8       6.7706     -0.00000
      9       6.9248     -0.00000
     10      10.9565      0.00000
     11      11.0690      0.00000
     12      11.9890      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1366      1.00000
      2      -8.7978      1.00000
      3      -6.8338      1.00000
      4      -4.0458      1.00000
      5      -0.7436      1.00000
      6       3.1088     -0.01754
      7       5.4885     -0.00000
      8       7.2259     -0.00000
      9       7.5757     -0.00000
     10       8.1016     -0.00000
     11       8.7787      0.00000
     12      10.4248      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1366      1.00000
      2      -8.7978      1.00000
      3      -6.8338      1.00000
      4      -4.0458      1.00000
      5      -0.7436      1.00000
      6       3.1088     -0.01754
      7       5.4885     -0.00000
      8       7.2259     -0.00000
      9       7.5757     -0.00000
     10       8.1016     -0.00000
     11       8.7787      0.00000
     12      10.4248      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1366      1.00000
      2      -8.7978      1.00000
      3      -6.8338      1.00000
      4      -4.0458      1.00000
      5      -0.7436      1.00000
      6       3.1088     -0.01754
      7       5.4885     -0.00000
      8       7.2259     -0.00000
      9       7.5757     -0.00000
     10       8.1016     -0.00000
     11       8.7787      0.00000
     12      10.4248      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6320      1.00000
      2      -7.2872      1.00000
      3      -5.3152      1.00000
      4      -2.5196      1.00000
      5       0.7169      1.00000
      6       3.2798     -0.00079
      7       4.5096     -0.00000
      8       5.0052     -0.00000
      9       6.4609     -0.00000
     10       6.9380     -0.00000
     11       8.6998      0.00000
     12       9.0375      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6320      1.00000
      2      -7.2872      1.00000
      3      -5.3152      1.00000
      4      -2.5196      1.00000
      5       0.7169      1.00000
      6       3.2798     -0.00079
      7       4.5096     -0.00000
      8       5.0051     -0.00000
      9       6.4609     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       9.0330      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6320      1.00000
      2      -7.2872      1.00000
      3      -5.3152      1.00000
      4      -2.5196      1.00000
      5       0.7169      1.00000
      6       3.2798     -0.00079
      7       4.5096     -0.00000
      8       5.0051     -0.00000
      9       6.4609     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       9.0121      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5183      1.00000
      2      -5.1660      1.00000
      3      -3.1994      1.00000
      4      -0.7592      1.00000
      5      -0.2221      1.00000
      6       1.0702      1.00000
      7       2.8586      0.14531
      8       3.0718     -0.02593
      9       5.5240     -0.00000
     10       6.4907     -0.00000
     11       8.2688      0.00000
     12       8.6813      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5183      1.00000
      2      -5.1660      1.00000
      3      -3.1994      1.00000
      4      -0.7592      1.00000
      5      -0.2221      1.00000
      6       1.0702      1.00000
      7       2.8586      0.14532
      8       3.0718     -0.02593
      9       5.5240     -0.00000
     10       6.4907     -0.00000
     11       8.2688      0.00000
     12       8.6813      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5183      1.00000
      2      -5.1660      1.00000
      3      -3.1994      1.00000
      4      -0.7592      1.00000
      5      -0.2221      1.00000
      6       1.0702      1.00000
      7       2.8586      0.14532
      8       3.0718     -0.02593
      9       5.5240     -0.00000
     10       6.4907     -0.00000
     11       8.2688      0.00000
     12       8.6813      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8089      1.00000
      2      -3.7789      1.00000
      3      -2.4960      1.00000
      4      -2.4415      1.00000
      5      -0.8085      1.00000
      6       0.0395      1.00000
      7       2.3568      1.00715
      8       2.6154      0.97326
      9       5.2590     -0.00000
     10       5.6515     -0.00000
     11       8.4156      0.00000
     12       8.9911      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8089      1.00000
      2      -3.7789      1.00000
      3      -2.4960      1.00000
      4      -2.4415      1.00000
      5      -0.8085      1.00000
      6       0.0395      1.00000
      7       2.3568      1.00715
      8       2.6154      0.97326
      9       5.2590     -0.00000
     10       5.6515     -0.00000
     11       8.4156      0.00000
     12       8.9911      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8089      1.00000
      2      -3.7789      1.00000
      3      -2.4960      1.00000
      4      -2.4415      1.00000
      5      -0.8085      1.00000
      6       0.0395      1.00000
      7       2.3568      1.00715
      8       2.6154      0.97326
      9       5.2590     -0.00000
     10       5.6515     -0.00000
     11       8.4156      0.00000
     12       8.9911      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4372      1.00000
      2      -9.0995      1.00000
      3      -7.1373      1.00000
      4      -4.3534      1.00000
      5      -1.0444      1.00000
      6       2.8350      0.22013
      7       5.2551     -0.00000
      8       7.2497     -0.00000
      9       7.3837     -0.00000
     10       9.9329      0.00000
     11       9.9705      0.00000
     12      10.8554      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4372      1.00000
      2      -9.0995      1.00000
      3      -7.1373      1.00000
      4      -4.3534      1.00000
      5      -1.0444      1.00000
      6       2.8350      0.22013
      7       5.2551     -0.00000
      8       7.2497     -0.00000
      9       7.3837     -0.00000
     10       9.9329      0.00000
     11       9.9706      0.00000
     12      10.8448      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4372      1.00000
      2      -9.0995      1.00000
      3      -7.1373      1.00000
      4      -4.3534      1.00000
      5      -1.0444      1.00000
      6       2.8350      0.22013
      7       5.2551     -0.00000
      8       7.2497     -0.00000
      9       7.3837     -0.00000
     10       9.9329      0.00000
     11       9.9705      0.00000
     12      10.8519      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2342      1.00000
      2      -7.8920      1.00000
      3      -5.9227      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8548     -0.00000
      7       5.6159     -0.00000
      8       6.4159     -0.00000
      9       6.9406     -0.00000
     10       8.0072     -0.00000
     11       8.3988      0.00000
     12       8.5534      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2342      1.00000
      2      -7.8920      1.00000
      3      -5.9227      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8548     -0.00000
      7       5.6159     -0.00000
      8       6.4159     -0.00000
      9       6.9406     -0.00000
     10       8.0072     -0.00000
     11       8.3988      0.00000
     12       8.5534      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2342      1.00000
      2      -7.8920      1.00000
      3      -5.9227      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8548     -0.00000
      7       5.6159     -0.00000
      8       6.4159     -0.00000
      9       6.9406     -0.00000
     10       8.0072     -0.00000
     11       8.3988      0.00000
     12       8.5534      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2342      1.00000
      2      -7.8920      1.00000
      3      -5.9227      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8548     -0.00000
      7       5.6159     -0.00000
      8       6.4159     -0.00000
      9       6.9406     -0.00000
     10       8.0072     -0.00000
     11       8.3988      0.00000
     12       8.5534      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2342      1.00000
      2      -7.8920      1.00000
      3      -5.9227      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8548     -0.00000
      7       5.6159     -0.00000
      8       6.4159     -0.00000
      9       6.9406     -0.00000
     10       8.0072     -0.00000
     11       8.3988      0.00000
     12       8.5534      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2342      1.00000
      2      -7.8920      1.00000
      3      -5.9227      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8548     -0.00000
      7       5.6159     -0.00000
      8       6.4159     -0.00000
      9       6.9406     -0.00000
     10       8.0072     -0.00000
     11       8.3988      0.00000
     12       8.5534      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0760      1.00000
      3      -4.1016      1.00000
      4      -1.3291      1.00000
      5       1.3683      1.00000
      6       2.1575      1.00008
      7       3.1395     -0.01171
      8       4.8930     -0.00000
      9       5.6108     -0.00000
     10       7.0883     -0.00000
     11       7.4589     -0.00000
     12       8.0171     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0760      1.00000
      3      -4.1016      1.00000
      4      -1.3291      1.00000
      5       1.3683      1.00000
      6       2.1575      1.00008
      7       3.1395     -0.01171
      8       4.8930     -0.00000
      9       5.6108     -0.00000
     10       7.0883     -0.00000
     11       7.4589     -0.00000
     12       8.0171     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0760      1.00000
      3      -4.1016      1.00000
      4      -1.3291      1.00000
      5       1.3683      1.00000
      6       2.1575      1.00008
      7       3.1395     -0.01171
      8       4.8930     -0.00000
      9       5.6108     -0.00000
     10       7.0883     -0.00000
     11       7.4589     -0.00000
     12       8.0171     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0760      1.00000
      3      -4.1016      1.00000
      4      -1.3291      1.00000
      5       1.3683      1.00000
      6       2.1575      1.00008
      7       3.1395     -0.01171
      8       4.8930     -0.00000
      9       5.6108     -0.00000
     10       7.0883     -0.00000
     11       7.4589     -0.00000
     12       8.0171     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0760      1.00000
      3      -4.1016      1.00000
      4      -1.3291      1.00000
      5       1.3683      1.00000
      6       2.1575      1.00008
      7       3.1395     -0.01171
      8       4.8930     -0.00000
      9       5.6108     -0.00000
     10       7.0883     -0.00000
     11       7.4589     -0.00000
     12       8.0171     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4251      1.00000
      2      -6.0760      1.00000
      3      -4.1016      1.00000
      4      -1.3291      1.00000
      5       1.3683      1.00000
      6       2.1575      1.00008
      7       3.1395     -0.01171
      8       4.8930     -0.00000
      9       5.6108     -0.00000
     10       7.0883     -0.00000
     11       7.4589     -0.00000
     12       8.0171     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6542      1.00000
      3      -1.9954      1.00000
      4      -1.7582      1.00000
      5      -0.6179      1.00000
      6       1.0842      1.00000
      7       1.7264      1.00000
      8       4.1094     -0.00000
      9       4.3481     -0.00000
     10       6.5847     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6542      1.00000
      3      -1.9954      1.00000
      4      -1.7582      1.00000
      5      -0.6179      1.00000
      6       1.0842      1.00000
      7       1.7264      1.00000
      8       4.1094     -0.00000
      9       4.3481     -0.00000
     10       6.5847     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6542      1.00000
      3      -1.9954      1.00000
      4      -1.7582      1.00000
      5      -0.6179      1.00000
      6       1.0842      1.00000
      7       1.7264      1.00000
      8       4.1094     -0.00000
      9       4.3481     -0.00000
     10       6.5847     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6542      1.00000
      3      -1.9954      1.00000
      4      -1.7582      1.00000
      5      -0.6179      1.00000
      6       1.0842      1.00000
      7       1.7264      1.00000
      8       4.1094     -0.00000
      9       4.3481     -0.00000
     10       6.5847     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6542      1.00000
      3      -1.9954      1.00000
      4      -1.7582      1.00000
      5      -0.6179      1.00000
      6       1.0842      1.00000
      7       1.7264      1.00000
      8       4.1094     -0.00000
      9       4.3481     -0.00000
     10       6.5847     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0036      1.00000
      2      -3.6542      1.00000
      3      -1.9954      1.00000
      4      -1.7582      1.00000
      5      -0.6179      1.00000
      6       1.0842      1.00000
      7       1.7264      1.00000
      8       4.1094     -0.00000
      9       4.3481     -0.00000
     10       6.5847     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7270      1.00000
      2      -6.3794      1.00000
      3      -4.4043      1.00000
      4      -1.6126      1.00000
      5       1.5661      1.00000
      6       4.0072     -0.00000
      7       4.2629     -0.00000
      8       5.2911     -0.00000
      9       5.5124     -0.00000
     10       5.9913     -0.00000
     11       7.0958     -0.00000
     12       7.3951     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7270      1.00000
      2      -6.3794      1.00000
      3      -4.4043      1.00000
      4      -1.6126      1.00000
      5       1.5661      1.00000
      6       4.0072     -0.00000
      7       4.2629     -0.00000
      8       5.2911     -0.00000
      9       5.5124     -0.00000
     10       5.9913     -0.00000
     11       7.0958     -0.00000
     12       7.3951     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7270      1.00000
      2      -6.3794      1.00000
      3      -4.4043      1.00000
      4      -1.6126      1.00000
      5       1.5661      1.00000
      6       4.0072     -0.00000
      7       4.2629     -0.00000
      8       5.2911     -0.00000
      9       5.5124     -0.00000
     10       5.9913     -0.00000
     11       7.0958     -0.00000
     12       7.3951     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2587      1.00000
      3      -2.2987      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9039      1.00000
      7       3.1665     -0.00749
      8       3.6689     -0.00000
      9       4.0108     -0.00000
     10       4.8323     -0.00000
     11       6.3509     -0.00000
     12       6.8987     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2587      1.00000
      3      -2.2987      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9039      1.00000
      7       3.1665     -0.00749
      8       3.6689     -0.00000
      9       4.0108     -0.00000
     10       4.8323     -0.00000
     11       6.3509     -0.00000
     12       6.8987     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2587      1.00000
      3      -2.2987      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9039      1.00000
      7       3.1665     -0.00749
      8       3.6689     -0.00000
      9       4.0108     -0.00000
     10       4.8323     -0.00000
     11       6.3509     -0.00000
     12       6.8987     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2587      1.00000
      3      -2.2987      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9039      1.00000
      7       3.1665     -0.00749
      8       3.6689     -0.00000
      9       4.0108     -0.00000
     10       4.8323     -0.00000
     11       6.3509     -0.00000
     12       6.8987     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2587      1.00000
      3      -2.2987      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9039      1.00000
      7       3.1665     -0.00749
      8       3.6689     -0.00000
      9       4.0108     -0.00000
     10       4.8323     -0.00000
     11       6.3509     -0.00000
     12       6.8987     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6089      1.00000
      2      -4.2587      1.00000
      3      -2.2987      1.00000
      4       0.1094      1.00000
      5       0.6603      1.00000
      6       1.9039      1.00000
      7       3.1665     -0.00749
      8       3.6689     -0.00000
      9       4.0108     -0.00000
     10       4.8323     -0.00000
     11       6.3509     -0.00000
     12       6.8987     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9038      1.00000
      2      -2.8654      1.00000
      3      -1.5989      1.00000
      4      -1.5530      1.00000
      5       0.0511      1.00000
      6       0.9183      1.00000
      7       2.7047      0.73088
      8       2.9743     -0.02940
      9       3.8388     -0.00000
     10       4.7722     -0.00000
     11       6.1542     -0.00000
     12       6.4681     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9038      1.00000
      2      -2.8654      1.00000
      3      -1.5989      1.00000
      4      -1.5530      1.00000
      5       0.0511      1.00000
      6       0.9183      1.00000
      7       2.7047      0.73088
      8       2.9743     -0.02940
      9       3.8388     -0.00000
     10       4.7722     -0.00000
     11       6.1542     -0.00000
     12       6.4681     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9038      1.00000
      2      -2.8654      1.00000
      3      -1.5989      1.00000
      4      -1.5530      1.00000
      5       0.0511      1.00000
      6       0.9183      1.00000
      7       2.7047      0.73088
      8       2.9743     -0.02940
      9       3.8388     -0.00000
     10       4.7722     -0.00000
     11       6.1542     -0.00000
     12       6.4681     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1842      1.00000
      2      -1.8556      1.00000
      3      -0.2227      1.00000
      4      -0.1888      1.00000
      5      -0.0608      1.00000
      6       0.9807      1.00000
      7       1.2750      1.00000
      8       2.4500      1.02439
      9       3.6661     -0.00000
     10       3.8153     -0.00000
     11       5.9495     -0.00000
     12       6.1562     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1842      1.00000
      2      -1.8556      1.00000
      3      -0.2227      1.00000
      4      -0.1888      1.00000
      5      -0.0608      1.00000
      6       0.9807      1.00000
      7       1.2750      1.00000
      8       2.4500      1.02439
      9       3.6661     -0.00000
     10       3.8153     -0.00000
     11       5.9495     -0.00000
     12       6.1594     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1842      1.00000
      2      -1.8556      1.00000
      3      -0.2227      1.00000
      4      -0.1888      1.00000
      5      -0.0608      1.00000
      6       0.9807      1.00000
      7       1.2750      1.00000
      8       2.4500      1.02439
      9       3.6661     -0.00000
     10       3.8153     -0.00000
     11       5.9496     -0.00000
     12       6.1612     -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
  8.086  13.805   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.805  23.561   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.805   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.805  23.561   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.397 -62.167  -0.000  -0.127   0.000   0.000  -0.014  -0.000
-62.167  33.203   0.000   0.058  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099   0.000  -0.000  -0.325  -0.000   0.000
 -0.127   0.058   0.000   1.662   0.000  -0.000  -0.255  -0.000
  0.000  -0.000  -0.000   0.000   2.099   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  -0.255  -0.000   0.000   0.039   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      0.0014: real time      0.0014
    FORHF :  cpu time    114.2630: real time    115.1809
    FORNL :  cpu time      0.3465: real time      0.3521
    FORCOR:  cpu time      1.8860: real time      1.8973
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.694E-05 -.724E-05 0.155E+03   0.410E-13 0.247E-13 -.154E+03   -.721E-05 0.837E-05 -.112E+01
   0.332E-05 -.253E-05 0.509E+02   -.134E-12 -.788E-13 -.513E+02   -.724E-05 0.180E-05 0.521E+00
   0.400E-05 0.232E-06 -.526E+02   0.130E-12 0.832E-13 0.529E+02   -.332E-05 0.970E-06 -.235E+00
   -.393E-06 -.211E-05 -.153E+03   -.368E-13 -.242E-13 0.153E+03   -.117E-05 0.216E-05 0.824E+00
 -----------------------------------------------------------------------------------------------
   0.175E-04 -.107E-04 0.448E-01   0.721E-15 0.484E-14 0.000E+00   -.189E-04 0.133E-04 -.143E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000002      0.000001     -0.168501
      1.42873      0.82488      2.33311        -0.000003     -0.000001      0.156569
      2.85746      1.64976      4.65788         0.000002      0.000001      0.008651
      0.00000      0.00000      7.05509        -0.000001     -0.000001      0.003282
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000003      0.030720


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97648929 eV

  energy  without entropy=      -10.97711705  energy(sigma->0) =      -10.97669854
 
 d Force = 0.9971890E-06[ 0.881E-06, 0.111E-05]  d Energy = 0.4291069E-06 0.568E-06
 d Force = 0.1681451E-01[ 0.168E-01, 0.168E-01]  d Ewald  = 0.1681451E-01 0.216E-11


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


    POTLOK:  cpu time      1.8765: real time      1.8884


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.413E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0152
 eigenvalue spectrum of G is  0.0152


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


    WAVPRE:  cpu time      1.1012: real time      1.1548
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0340: real time      0.0345
    POTLOK:  cpu time      1.8762: real time      1.8883
    EDDIAG:  cpu time    155.7237: real time    157.1056
    CHARGE:  cpu time      0.1541: real time      0.1556
 writing wavefunctions
     LOOP+:  cpu time   1692.3454: real time   1708.2833


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


    POTLOK:  cpu time      0.6436: real time      0.6496
    SETDIJ:  cpu time      1.2350: real time      1.2405
    TRIAL :  cpu time    155.0770: real time    156.4648
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1549: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    157.1174: real time    158.5188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1245900E-02  (-0.3889425E-02)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020787 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.40522958
  -Hartree energ DENC   =      -500.79010299
  -exchange      EXHF   =        26.42236317
  -V(xc)+E(xc)   XCENC  =       -66.91400245
  PAW double counting   =     81908.69707424   -81827.92962625
  entropy T*S    EENTRO =         0.00058548
  eigenvalues    EBANDS =       -34.77627804
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97523536 eV

  energy without entropy =      -10.97582084  energy(sigma->0) =      -10.97543052
  exchange ACFDT corr.  =        -0.00160490  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6497
    SETDIJ:  cpu time      1.2365: real time      1.2419
    TRIAL :  cpu time    155.7110: real time    157.1027
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1547: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    157.7488: real time    159.1537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8669819E-03  (-0.9311658E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020792 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.40522958
  -Hartree energ DENC   =      -500.74311566
  -exchange      EXHF   =        26.42169986
  -V(xc)+E(xc)   XCENC  =       -66.91418737
  PAW double counting   =     81911.40300250   -81830.63553715
  entropy T*S    EENTRO =         0.00058417
  eigenvalues    EBANDS =       -34.82321275
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97610234 eV

  energy without entropy =      -10.97668651  energy(sigma->0) =      -10.97629706
  exchange ACFDT corr.  =        -0.00165239  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6488
    SETDIJ:  cpu time      1.2339: real time      1.2397
    TRIAL :  cpu time    155.1086: real time    156.4885
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    157.1437: real time    158.5365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8535787E-04  (-0.1004992E-02)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020792 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.40522958
  -Hartree energ DENC   =      -500.73377111
  -exchange      EXHF   =        26.42165071
  -V(xc)+E(xc)   XCENC  =       -66.91420442
  PAW double counting   =     81911.18105873   -81830.41358989
  entropy T*S    EENTRO =         0.00062658
  eigenvalues    EBANDS =       -34.83257862
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97618770 eV

  energy without entropy =      -10.97681428  energy(sigma->0) =      -10.97639656
  exchange ACFDT corr.  =        -0.00165320  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6488
    SETDIJ:  cpu time      1.2341: real time      1.2396
    TRIAL :  cpu time    154.9413: real time    156.3288
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    156.9758: real time    158.3763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1947873E-03  (-0.4546550E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020795 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.40522958
  -Hartree energ DENC   =      -500.75142031
  -exchange      EXHF   =        26.42192928
  -V(xc)+E(xc)   XCENC  =       -66.91412674
  PAW double counting   =     81909.54419752   -81828.77672292
  entropy T*S    EENTRO =         0.00062650
  eigenvalues    EBANDS =       -34.81552864
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97638249 eV

  energy without entropy =      -10.97700898  energy(sigma->0) =      -10.97659132
  exchange ACFDT corr.  =        -0.00163062  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6490
    SETDIJ:  cpu time      1.2367: real time      1.2423
    TRIAL :  cpu time    155.6092: real time    156.9853
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1544: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    157.6459: real time    159.0350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4072020E-04  (-0.2588549E-03)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0020798 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.40522958
  -Hartree energ DENC   =      -500.75741417
  -exchange      EXHF   =        26.42193613
  -V(xc)+E(xc)   XCENC  =       -66.91412229
  PAW double counting   =     81909.59054468   -81828.82307084
  entropy T*S    EENTRO =         0.00060602
  eigenvalues    EBANDS =       -34.80958596
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642321 eV

  energy without entropy =      -10.97702922  energy(sigma->0) =      -10.97662521
  exchange ACFDT corr.  =        -0.00163073  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6490
    SETDIJ:  cpu time      1.2352: real time      1.2406
    TRIAL :  cpu time    155.1194: real time    156.4910
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1541: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time    157.1550: real time    158.5392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4224876E-04  (-0.1963926E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0020797 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.40522958
  -Hartree energ DENC   =      -500.75250724
  -exchange      EXHF   =        26.42179734
  -V(xc)+E(xc)   XCENC  =       -66.91415901
  PAW double counting   =     81910.63254668   -81829.86509424
  entropy T*S    EENTRO =         0.00060713
  eigenvalues    EBANDS =       -34.81431772
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646545 eV

  energy without entropy =      -10.97707258  energy(sigma->0) =      -10.97666783
  exchange ACFDT corr.  =        -0.00164172  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6488
    SETDIJ:  cpu time      1.2360: real time      1.2415
    TRIAL :  cpu time    155.7638: real time    157.1463
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1537: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time    157.7994: real time    159.1949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1689856E-04  (-0.6628725E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0020794 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.40522958
  -Hartree energ DENC   =      -500.75157275
  -exchange      EXHF   =        26.42179962
  -V(xc)+E(xc)   XCENC  =       -66.91415870
  PAW double counting   =     81911.07126932   -81830.30381839
  entropy T*S    EENTRO =         0.00061660
  eigenvalues    EBANDS =       -34.81527132
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648235 eV

  energy without entropy =      -10.97709895  energy(sigma->0) =      -10.97668789
  exchange ACFDT corr.  =        -0.00164119  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6493
    SETDIJ:  cpu time      1.2372: real time      1.2427
    TRIAL :  cpu time    156.1312: real time    157.5161
    CORREC:  cpu time      0.0024: real time      0.0024
    EDDIAG:  cpu time    155.4369: real time    156.8064
    CHARGE:  cpu time      0.1532: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time    313.6050: real time    316.3724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8718271E-05  (-0.7095437E-05)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0020793 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.40522958
  -Hartree energ DENC   =      -500.75291798
  -exchange      EXHF   =        26.42184320
  -V(xc)+E(xc)   XCENC  =       -66.91414341
  PAW double counting   =     81911.15184902   -81830.38438419
  entropy T*S    EENTRO =         0.00061443
  eigenvalues    EBANDS =       -34.81403205
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649107 eV

  energy without entropy =      -10.97710550  energy(sigma->0) =      -10.97669588
  exchange ACFDT corr.  =        -0.00163619  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1206


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4471       2 -70.3790       3 -70.4137       4 -70.5206
 
 
 
 E-fermi :   2.7638     XC(G=0):  -4.7908     alpha+bet : -8.1680

 Fermi energy:         2.7637672773

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3354      1.00000
      2     -10.0053      1.00000
      3      -8.0487      1.00000
      4      -5.2796      1.00000
      5      -1.9532      1.00000
      6       1.9536      1.00000
      7       4.4962     -0.00000
      8       6.5209     -0.00000
      9       6.6808     -0.00000
     10      10.8136      0.00000
     11      10.8538      0.00000
     12      15.5700      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0351      1.00000
      2      -9.7040      1.00000
      3      -7.7453      1.00000
      4      -4.9702      1.00000
      5      -1.6492      1.00000
      6       2.2553      1.00097
      7       4.7529     -0.00000
      8       6.7704     -0.00000
      9       6.9249     -0.00000
     10      10.9568      0.00000
     11      11.0689      0.00000
     12      11.9917      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0351      1.00000
      2      -9.7040      1.00000
      3      -7.7453      1.00000
      4      -4.9702      1.00000
      5      -1.6492      1.00000
      6       2.2553      1.00097
      7       4.7529     -0.00000
      8       6.7704     -0.00000
      9       6.9249     -0.00000
     10      10.9568      0.00000
     11      11.0689      0.00000
     12      11.9917      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0351      1.00000
      2      -9.7040      1.00000
      3      -7.7453      1.00000
      4      -4.9702      1.00000
      5      -1.6492      1.00000
      6       2.2553      1.00097
      7       4.7529     -0.00000
      8       6.7704     -0.00000
      9       6.9249     -0.00000
     10      10.9568      0.00000
     11      11.0689      0.00000
     12      11.9917      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1337      1.00000
      2      -8.7994      1.00000
      3      -6.8349      1.00000
      4      -4.0455      1.00000
      5      -0.7434      1.00000
      6       3.1076     -0.01762
      7       5.4886     -0.00000
      8       7.2272     -0.00000
      9       7.5758     -0.00000
     10       8.1034     -0.00000
     11       8.7767      0.00000
     12      10.4236      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1337      1.00000
      2      -8.7994      1.00000
      3      -6.8349      1.00000
      4      -4.0455      1.00000
      5      -0.7434      1.00000
      6       3.1076     -0.01762
      7       5.4886     -0.00000
      8       7.2272     -0.00000
      9       7.5758     -0.00000
     10       8.1034     -0.00000
     11       8.7767      0.00000
     12      10.4236      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1337      1.00000
      2      -8.7994      1.00000
      3      -6.8349      1.00000
      4      -4.0455      1.00000
      5      -0.7434      1.00000
      6       3.1076     -0.01762
      7       5.4886     -0.00000
      8       7.2272     -0.00000
      9       7.5758     -0.00000
     10       8.1034     -0.00000
     11       8.7767      0.00000
     12      10.4236      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6290      1.00000
      2      -7.2888      1.00000
      3      -5.3163      1.00000
      4      -2.5193      1.00000
      5       0.7171      1.00000
      6       3.2823     -0.00078
      7       4.5094     -0.00000
      8       5.0031     -0.00000
      9       6.4598     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       8.9567      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6290      1.00000
      2      -7.2888      1.00000
      3      -5.3163      1.00000
      4      -2.5193      1.00000
      5       0.7171      1.00000
      6       3.2823     -0.00078
      7       4.5094     -0.00000
      8       5.0031     -0.00000
      9       6.4598     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       8.9656      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6290      1.00000
      2      -7.2888      1.00000
      3      -5.3163      1.00000
      4      -2.5193      1.00000
      5       0.7171      1.00000
      6       3.2823     -0.00078
      7       4.5094     -0.00000
      8       5.0031     -0.00000
      9       6.4598     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       8.9630      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5152      1.00000
      2      -5.1676      1.00000
      3      -3.2005      1.00000
      4      -0.7570      1.00000
      5      -0.2215      1.00000
      6       1.0691      1.00000
      7       2.8582      0.14488
      8       3.0711     -0.02588
      9       5.5241     -0.00000
     10       6.4897     -0.00000
     11       8.2690      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5152      1.00000
      2      -5.1676      1.00000
      3      -3.2005      1.00000
      4      -0.7569      1.00000
      5      -0.2215      1.00000
      6       1.0691      1.00000
      7       2.8582      0.14488
      8       3.0711     -0.02588
      9       5.5241     -0.00000
     10       6.4897     -0.00000
     11       8.2690      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5152      1.00000
      2      -5.1676      1.00000
      3      -3.2005      1.00000
      4      -0.7570      1.00000
      5      -0.2215      1.00000
      6       1.0691      1.00000
      7       2.8582      0.14488
      8       3.0711     -0.02588
      9       5.5241     -0.00000
     10       6.4897     -0.00000
     11       8.2690      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8055      1.00000
      2      -3.7758      1.00000
      3      -2.4936      1.00000
      4      -2.4473      1.00000
      5      -0.8099      1.00000
      6       0.0386      1.00000
      7       2.3570      1.00713
      8       2.6157      0.97354
      9       5.2589     -0.00000
     10       5.6520     -0.00000
     11       8.4146      0.00000
     12       8.9905      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8055      1.00000
      2      -3.7758      1.00000
      3      -2.4936      1.00000
      4      -2.4473      1.00000
      5      -0.8099      1.00000
      6       0.0386      1.00000
      7       2.3570      1.00713
      8       2.6157      0.97354
      9       5.2589     -0.00000
     10       5.6520     -0.00000
     11       8.4146      0.00000
     12       8.9905      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8055      1.00000
      2      -3.7758      1.00000
      3      -2.4936      1.00000
      4      -2.4473      1.00000
      5      -0.8099      1.00000
      6       0.0386      1.00000
      7       2.3570      1.00713
      8       2.6157      0.97354
      9       5.2589     -0.00000
     10       5.6520     -0.00000
     11       8.4146      0.00000
     12       8.9905      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4342      1.00000
      2      -9.1011      1.00000
      3      -7.1385      1.00000
      4      -4.3531      1.00000
      5      -1.0442      1.00000
      6       2.8337      0.22146
      7       5.2552     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9394      0.00000
     11       9.9704      0.00000
     12      10.8673      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4342      1.00000
      2      -9.1011      1.00000
      3      -7.1385      1.00000
      4      -4.3531      1.00000
      5      -1.0442      1.00000
      6       2.8337      0.22146
      7       5.2552     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9394      0.00000
     11       9.9704      0.00000
     12      10.8611      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4342      1.00000
      2      -9.1011      1.00000
      3      -7.1385      1.00000
      4      -4.3531      1.00000
      5      -1.0442      1.00000
      6       2.8337      0.22146
      7       5.2552     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9394      0.00000
     11       9.9704      0.00000
     12      10.8631      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2313      1.00000
      2      -7.8936      1.00000
      3      -5.9239      1.00000
      4      -3.1257      1.00000
      5       0.1496      1.00000
      6       3.8539     -0.00000
      7       5.6182     -0.00000
      8       6.4167     -0.00000
      9       6.9387     -0.00000
     10       8.0089     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2313      1.00000
      2      -7.8936      1.00000
      3      -5.9239      1.00000
      4      -3.1257      1.00000
      5       0.1496      1.00000
      6       3.8539     -0.00000
      7       5.6182     -0.00000
      8       6.4167     -0.00000
      9       6.9387     -0.00000
     10       8.0089     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2313      1.00000
      2      -7.8936      1.00000
      3      -5.9239      1.00000
      4      -3.1257      1.00000
      5       0.1496      1.00000
      6       3.8539     -0.00000
      7       5.6182     -0.00000
      8       6.4167     -0.00000
      9       6.9387     -0.00000
     10       8.0089     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2313      1.00000
      2      -7.8936      1.00000
      3      -5.9239      1.00000
      4      -3.1257      1.00000
      5       0.1496      1.00000
      6       3.8539     -0.00000
      7       5.6182     -0.00000
      8       6.4167     -0.00000
      9       6.9387     -0.00000
     10       8.0089     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2313      1.00000
      2      -7.8936      1.00000
      3      -5.9239      1.00000
      4      -3.1257      1.00000
      5       0.1496      1.00000
      6       3.8539     -0.00000
      7       5.6182     -0.00000
      8       6.4167     -0.00000
      9       6.9387     -0.00000
     10       8.0089     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2313      1.00000
      2      -7.8936      1.00000
      3      -5.9239      1.00000
      4      -3.1257      1.00000
      5       0.1496      1.00000
      6       3.8539     -0.00000
      7       5.6182     -0.00000
      8       6.4167     -0.00000
      9       6.9387     -0.00000
     10       8.0089     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4221      1.00000
      2      -6.0776      1.00000
      3      -4.1028      1.00000
      4      -1.3287      1.00000
      5       1.3700      1.00000
      6       2.1588      1.00008
      7       3.1381     -0.01171
      8       4.8917     -0.00000
      9       5.6098     -0.00000
     10       7.0904     -0.00000
     11       7.4590     -0.00000
     12       8.0177     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4221      1.00000
      2      -6.0776      1.00000
      3      -4.1028      1.00000
      4      -1.3287      1.00000
      5       1.3700      1.00000
      6       2.1588      1.00008
      7       3.1381     -0.01171
      8       4.8917     -0.00000
      9       5.6098     -0.00000
     10       7.0904     -0.00000
     11       7.4590     -0.00000
     12       8.0177     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4221      1.00000
      2      -6.0776      1.00000
      3      -4.1028      1.00000
      4      -1.3287      1.00000
      5       1.3700      1.00000
      6       2.1588      1.00008
      7       3.1381     -0.01171
      8       4.8917     -0.00000
      9       5.6098     -0.00000
     10       7.0904     -0.00000
     11       7.4590     -0.00000
     12       8.0177     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4221      1.00000
      2      -6.0776      1.00000
      3      -4.1028      1.00000
      4      -1.3287      1.00000
      5       1.3700      1.00000
      6       2.1588      1.00008
      7       3.1381     -0.01171
      8       4.8917     -0.00000
      9       5.6098     -0.00000
     10       7.0904     -0.00000
     11       7.4590     -0.00000
     12       8.0177     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4221      1.00000
      2      -6.0776      1.00000
      3      -4.1028      1.00000
      4      -1.3287      1.00000
      5       1.3700      1.00000
      6       2.1588      1.00008
      7       3.1381     -0.01171
      8       4.8917     -0.00000
      9       5.6098     -0.00000
     10       7.0904     -0.00000
     11       7.4590     -0.00000
     12       8.0177     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4221      1.00000
      2      -6.0776      1.00000
      3      -4.1028      1.00000
      4      -1.3287      1.00000
      5       1.3700      1.00000
      6       2.1588      1.00008
      7       3.1381     -0.01171
      8       4.8917     -0.00000
      9       5.6098     -0.00000
     10       7.0904     -0.00000
     11       7.4590     -0.00000
     12       8.0177     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0005      1.00000
      2      -3.6558      1.00000
      3      -1.9914      1.00000
      4      -1.7604      1.00000
      5      -0.6195      1.00000
      6       1.0840      1.00000
      7       1.7258      1.00000
      8       4.1098     -0.00000
      9       4.3481     -0.00000
     10       6.5870     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0005      1.00000
      2      -3.6558      1.00000
      3      -1.9914      1.00000
      4      -1.7604      1.00000
      5      -0.6195      1.00000
      6       1.0840      1.00000
      7       1.7258      1.00000
      8       4.1098     -0.00000
      9       4.3481     -0.00000
     10       6.5870     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0005      1.00000
      2      -3.6558      1.00000
      3      -1.9914      1.00000
      4      -1.7604      1.00000
      5      -0.6195      1.00000
      6       1.0840      1.00000
      7       1.7258      1.00000
      8       4.1098     -0.00000
      9       4.3481     -0.00000
     10       6.5870     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0005      1.00000
      2      -3.6558      1.00000
      3      -1.9914      1.00000
      4      -1.7604      1.00000
      5      -0.6195      1.00000
      6       1.0840      1.00000
      7       1.7258      1.00000
      8       4.1098     -0.00000
      9       4.3481     -0.00000
     10       6.5870     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0005      1.00000
      2      -3.6558      1.00000
      3      -1.9914      1.00000
      4      -1.7604      1.00000
      5      -0.6195      1.00000
      6       1.0840      1.00000
      7       1.7258      1.00000
      8       4.1098     -0.00000
      9       4.3481     -0.00000
     10       6.5870     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0005      1.00000
      2      -3.6558      1.00000
      3      -1.9914      1.00000
      4      -1.7604      1.00000
      5      -0.6195      1.00000
      6       1.0840      1.00000
      7       1.7258      1.00000
      8       4.1098     -0.00000
      9       4.3481     -0.00000
     10       6.5870     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7240      1.00000
      2      -6.3810      1.00000
      3      -4.4055      1.00000
      4      -1.6123      1.00000
      5       1.5663      1.00000
      6       4.0093     -0.00000
      7       4.2664     -0.00000
      8       5.2891     -0.00000
      9       5.5137     -0.00000
     10       5.9876     -0.00000
     11       7.0947     -0.00000
     12       7.3946     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7240      1.00000
      2      -6.3810      1.00000
      3      -4.4055      1.00000
      4      -1.6123      1.00000
      5       1.5663      1.00000
      6       4.0093     -0.00000
      7       4.2664     -0.00000
      8       5.2891     -0.00000
      9       5.5137     -0.00000
     10       5.9876     -0.00000
     11       7.0947     -0.00000
     12       7.3946     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7240      1.00000
      2      -6.3810      1.00000
      3      -4.4055      1.00000
      4      -1.6123      1.00000
      5       1.5663      1.00000
      6       4.0093     -0.00000
      7       4.2664     -0.00000
      8       5.2891     -0.00000
      9       5.5137     -0.00000
     10       5.9876     -0.00000
     11       7.0947     -0.00000
     12       7.3946     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6058      1.00000
      2      -4.2603      1.00000
      3      -2.2998      1.00000
      4       0.1116      1.00000
      5       0.6610      1.00000
      6       1.9029      1.00000
      7       3.1694     -0.00745
      8       3.6669     -0.00000
      9       4.0114     -0.00000
     10       4.8311     -0.00000
     11       6.3504     -0.00000
     12       6.8978     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6058      1.00000
      2      -4.2603      1.00000
      3      -2.2998      1.00000
      4       0.1116      1.00000
      5       0.6610      1.00000
      6       1.9029      1.00000
      7       3.1694     -0.00745
      8       3.6669     -0.00000
      9       4.0114     -0.00000
     10       4.8311     -0.00000
     11       6.3504     -0.00000
     12       6.8978     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6058      1.00000
      2      -4.2603      1.00000
      3      -2.2998      1.00000
      4       0.1116      1.00000
      5       0.6610      1.00000
      6       1.9029      1.00000
      7       3.1694     -0.00745
      8       3.6669     -0.00000
      9       4.0114     -0.00000
     10       4.8311     -0.00000
     11       6.3504     -0.00000
     12       6.8978     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6058      1.00000
      2      -4.2603      1.00000
      3      -2.2998      1.00000
      4       0.1116      1.00000
      5       0.6610      1.00000
      6       1.9029      1.00000
      7       3.1694     -0.00745
      8       3.6669     -0.00000
      9       4.0114     -0.00000
     10       4.8311     -0.00000
     11       6.3504     -0.00000
     12       6.8978     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6058      1.00000
      2      -4.2603      1.00000
      3      -2.2998      1.00000
      4       0.1116      1.00000
      5       0.6610      1.00000
      6       1.9029      1.00000
      7       3.1694     -0.00745
      8       3.6669     -0.00000
      9       4.0114     -0.00000
     10       4.8311     -0.00000
     11       6.3504     -0.00000
     12       6.8978     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6058      1.00000
      2      -4.2603      1.00000
      3      -2.2998      1.00000
      4       0.1116      1.00000
      5       0.6610      1.00000
      6       1.9029      1.00000
      7       3.1694     -0.00745
      8       3.6669     -0.00000
      9       4.0114     -0.00000
     10       4.8311     -0.00000
     11       6.3504     -0.00000
     12       6.8978     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9004      1.00000
      2      -2.8623      1.00000
      3      -1.5934      1.00000
      4      -1.5620      1.00000
      5       0.0497      1.00000
      6       0.9174      1.00000
      7       2.7091      0.72974
      8       2.9723     -0.02939
      9       3.8389     -0.00000
     10       4.7717     -0.00000
     11       6.1542     -0.00000
     12       6.4661     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9004      1.00000
      2      -2.8623      1.00000
      3      -1.5934      1.00000
      4      -1.5620      1.00000
      5       0.0497      1.00000
      6       0.9174      1.00000
      7       2.7091      0.72975
      8       2.9723     -0.02939
      9       3.8389     -0.00000
     10       4.7717     -0.00000
     11       6.1542     -0.00000
     12       6.4661     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9004      1.00000
      2      -2.8623      1.00000
      3      -1.5934      1.00000
      4      -1.5620      1.00000
      5       0.0497      1.00000
      6       0.9175      1.00000
      7       2.7091      0.72974
      8       2.9723     -0.02939
      9       3.8389     -0.00000
     10       4.7717     -0.00000
     11       6.1542     -0.00000
     12       6.4661     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1810      1.00000
      2      -1.8572      1.00000
      3      -0.2190      1.00000
      4      -0.1826      1.00000
      5      -0.0655      1.00000
      6       0.9781      1.00000
      7       1.2741      1.00000
      8       2.4492      1.02445
      9       3.6641     -0.00000
     10       3.8158     -0.00000
     11       5.9495     -0.00000
     12       6.1490     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1810      1.00000
      2      -1.8572      1.00000
      3      -0.2190      1.00000
      4      -0.1826      1.00000
      5      -0.0655      1.00000
      6       0.9781      1.00000
      7       1.2741      1.00000
      8       2.4492      1.02445
      9       3.6641     -0.00000
     10       3.8158     -0.00000
     11       5.9493     -0.00000
     12       6.1191     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1810      1.00000
      2      -1.8572      1.00000
      3      -0.2190      1.00000
      4      -0.1826      1.00000
      5      -0.0655      1.00000
      6       0.9781      1.00000
      7       1.2741      1.00000
      8       2.4492      1.02445
      9       3.6641     -0.00000
     10       3.8158     -0.00000
     11       5.9492     -0.00000
     12       6.1487     -0.00000
 Fermi energy:         2.7637672773

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3354      1.00000
      2     -10.0053      1.00000
      3      -8.0487      1.00000
      4      -5.2796      1.00000
      5      -1.9532      1.00000
      6       1.9536      1.00000
      7       4.4962     -0.00000
      8       6.5209     -0.00000
      9       6.6808     -0.00000
     10      10.8136      0.00000
     11      10.8538      0.00000
     12      15.5963      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0351      1.00000
      2      -9.7040      1.00000
      3      -7.7453      1.00000
      4      -4.9702      1.00000
      5      -1.6492      1.00000
      6       2.2553      1.00097
      7       4.7529     -0.00000
      8       6.7704     -0.00000
      9       6.9249     -0.00000
     10      10.9568      0.00000
     11      11.0689      0.00000
     12      11.9917      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0351      1.00000
      2      -9.7040      1.00000
      3      -7.7453      1.00000
      4      -4.9702      1.00000
      5      -1.6492      1.00000
      6       2.2553      1.00097
      7       4.7529     -0.00000
      8       6.7704     -0.00000
      9       6.9249     -0.00000
     10      10.9568      0.00000
     11      11.0689      0.00000
     12      11.9917      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0351      1.00000
      2      -9.7040      1.00000
      3      -7.7453      1.00000
      4      -4.9702      1.00000
      5      -1.6492      1.00000
      6       2.2553      1.00097
      7       4.7529     -0.00000
      8       6.7704     -0.00000
      9       6.9249     -0.00000
     10      10.9568      0.00000
     11      11.0689      0.00000
     12      11.9917      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1337      1.00000
      2      -8.7994      1.00000
      3      -6.8349      1.00000
      4      -4.0455      1.00000
      5      -0.7434      1.00000
      6       3.1076     -0.01762
      7       5.4886     -0.00000
      8       7.2272     -0.00000
      9       7.5758     -0.00000
     10       8.1034     -0.00000
     11       8.7767      0.00000
     12      10.4236      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1337      1.00000
      2      -8.7994      1.00000
      3      -6.8349      1.00000
      4      -4.0455      1.00000
      5      -0.7434      1.00000
      6       3.1076     -0.01762
      7       5.4886     -0.00000
      8       7.2272     -0.00000
      9       7.5758     -0.00000
     10       8.1034     -0.00000
     11       8.7767      0.00000
     12      10.4236      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1337      1.00000
      2      -8.7994      1.00000
      3      -6.8349      1.00000
      4      -4.0455      1.00000
      5      -0.7434      1.00000
      6       3.1076     -0.01762
      7       5.4886     -0.00000
      8       7.2272     -0.00000
      9       7.5758     -0.00000
     10       8.1034     -0.00000
     11       8.7767      0.00000
     12      10.4236      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6290      1.00000
      2      -7.2888      1.00000
      3      -5.3163      1.00000
      4      -2.5192      1.00000
      5       0.7171      1.00000
      6       3.2823     -0.00078
      7       4.5094     -0.00000
      8       5.0031     -0.00000
      9       6.4598     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       9.0349      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6290      1.00000
      2      -7.2888      1.00000
      3      -5.3163      1.00000
      4      -2.5193      1.00000
      5       0.7171      1.00000
      6       3.2823     -0.00078
      7       4.5094     -0.00000
      8       5.0031     -0.00000
      9       6.4598     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       9.0316      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6290      1.00000
      2      -7.2888      1.00000
      3      -5.3163      1.00000
      4      -2.5192      1.00000
      5       0.7171      1.00000
      6       3.2823     -0.00078
      7       4.5094     -0.00000
      8       5.0031     -0.00000
      9       6.4598     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       9.0109      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5152      1.00000
      2      -5.1676      1.00000
      3      -3.2005      1.00000
      4      -0.7569      1.00000
      5      -0.2215      1.00000
      6       1.0691      1.00000
      7       2.8582      0.14488
      8       3.0711     -0.02588
      9       5.5241     -0.00000
     10       6.4897     -0.00000
     11       8.2690      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5152      1.00000
      2      -5.1676      1.00000
      3      -3.2005      1.00000
      4      -0.7569      1.00000
      5      -0.2215      1.00000
      6       1.0691      1.00000
      7       2.8582      0.14488
      8       3.0711     -0.02588
      9       5.5241     -0.00000
     10       6.4897     -0.00000
     11       8.2690      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5152      1.00000
      2      -5.1676      1.00000
      3      -3.2005      1.00000
      4      -0.7569      1.00000
      5      -0.2215      1.00000
      6       1.0691      1.00000
      7       2.8582      0.14488
      8       3.0711     -0.02588
      9       5.5241     -0.00000
     10       6.4897     -0.00000
     11       8.2690      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8055      1.00000
      2      -3.7758      1.00000
      3      -2.4936      1.00000
      4      -2.4473      1.00000
      5      -0.8099      1.00000
      6       0.0386      1.00000
      7       2.3570      1.00713
      8       2.6157      0.97353
      9       5.2589     -0.00000
     10       5.6520     -0.00000
     11       8.4146      0.00000
     12       8.9905      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8055      1.00000
      2      -3.7758      1.00000
      3      -2.4936      1.00000
      4      -2.4473      1.00000
      5      -0.8099      1.00000
      6       0.0386      1.00000
      7       2.3570      1.00713
      8       2.6157      0.97354
      9       5.2589     -0.00000
     10       5.6520     -0.00000
     11       8.4146      0.00000
     12       8.9905      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8055      1.00000
      2      -3.7758      1.00000
      3      -2.4936      1.00000
      4      -2.4473      1.00000
      5      -0.8099      1.00000
      6       0.0386      1.00000
      7       2.3570      1.00713
      8       2.6157      0.97353
      9       5.2589     -0.00000
     10       5.6520     -0.00000
     11       8.4146      0.00000
     12       8.9905      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4342      1.00000
      2      -9.1011      1.00000
      3      -7.1385      1.00000
      4      -4.3531      1.00000
      5      -1.0442      1.00000
      6       2.8337      0.22146
      7       5.2552     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9393      0.00000
     11       9.9704      0.00000
     12      10.8545      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4342      1.00000
      2      -9.1011      1.00000
      3      -7.1385      1.00000
      4      -4.3531      1.00000
      5      -1.0442      1.00000
      6       2.8337      0.22146
      7       5.2552     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9393      0.00000
     11       9.9704      0.00000
     12      10.8474      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4342      1.00000
      2      -9.1011      1.00000
      3      -7.1385      1.00000
      4      -4.3531      1.00000
      5      -1.0442      1.00000
      6       2.8337      0.22146
      7       5.2552     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9393      0.00000
     11       9.9704      0.00000
     12      10.8515      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2313      1.00000
      2      -7.8936      1.00000
      3      -5.9239      1.00000
      4      -3.1257      1.00000
      5       0.1496      1.00000
      6       3.8539     -0.00000
      7       5.6182     -0.00000
      8       6.4167     -0.00000
      9       6.9387     -0.00000
     10       8.0089     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2313      1.00000
      2      -7.8936      1.00000
      3      -5.9239      1.00000
      4      -3.1257      1.00000
      5       0.1496      1.00000
      6       3.8539     -0.00000
      7       5.6182     -0.00000
      8       6.4167     -0.00000
      9       6.9387     -0.00000
     10       8.0089     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2313      1.00000
      2      -7.8936      1.00000
      3      -5.9239      1.00000
      4      -3.1257      1.00000
      5       0.1496      1.00000
      6       3.8539     -0.00000
      7       5.6182     -0.00000
      8       6.4167     -0.00000
      9       6.9387     -0.00000
     10       8.0089     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2313      1.00000
      2      -7.8936      1.00000
      3      -5.9239      1.00000
      4      -3.1257      1.00000
      5       0.1496      1.00000
      6       3.8539     -0.00000
      7       5.6182     -0.00000
      8       6.4167     -0.00000
      9       6.9387     -0.00000
     10       8.0089     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2313      1.00000
      2      -7.8936      1.00000
      3      -5.9239      1.00000
      4      -3.1257      1.00000
      5       0.1496      1.00000
      6       3.8539     -0.00000
      7       5.6182     -0.00000
      8       6.4167     -0.00000
      9       6.9387     -0.00000
     10       8.0089     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2313      1.00000
      2      -7.8936      1.00000
      3      -5.9239      1.00000
      4      -3.1257      1.00000
      5       0.1496      1.00000
      6       3.8539     -0.00000
      7       5.6182     -0.00000
      8       6.4167     -0.00000
      9       6.9387     -0.00000
     10       8.0089     -0.00000
     11       8.3983      0.00000
     12       8.5533      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4221      1.00000
      2      -6.0776      1.00000
      3      -4.1028      1.00000
      4      -1.3287      1.00000
      5       1.3700      1.00000
      6       2.1588      1.00008
      7       3.1381     -0.01171
      8       4.8917     -0.00000
      9       5.6098     -0.00000
     10       7.0904     -0.00000
     11       7.4590     -0.00000
     12       8.0177     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4221      1.00000
      2      -6.0776      1.00000
      3      -4.1028      1.00000
      4      -1.3287      1.00000
      5       1.3700      1.00000
      6       2.1588      1.00008
      7       3.1381     -0.01171
      8       4.8917     -0.00000
      9       5.6098     -0.00000
     10       7.0904     -0.00000
     11       7.4590     -0.00000
     12       8.0177     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4221      1.00000
      2      -6.0776      1.00000
      3      -4.1028      1.00000
      4      -1.3287      1.00000
      5       1.3700      1.00000
      6       2.1588      1.00008
      7       3.1381     -0.01171
      8       4.8917     -0.00000
      9       5.6098     -0.00000
     10       7.0904     -0.00000
     11       7.4590     -0.00000
     12       8.0177     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4221      1.00000
      2      -6.0776      1.00000
      3      -4.1028      1.00000
      4      -1.3287      1.00000
      5       1.3700      1.00000
      6       2.1588      1.00008
      7       3.1381     -0.01171
      8       4.8917     -0.00000
      9       5.6098     -0.00000
     10       7.0904     -0.00000
     11       7.4590     -0.00000
     12       8.0177     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4221      1.00000
      2      -6.0776      1.00000
      3      -4.1028      1.00000
      4      -1.3287      1.00000
      5       1.3700      1.00000
      6       2.1588      1.00008
      7       3.1381     -0.01171
      8       4.8917     -0.00000
      9       5.6098     -0.00000
     10       7.0904     -0.00000
     11       7.4590     -0.00000
     12       8.0177     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4221      1.00000
      2      -6.0776      1.00000
      3      -4.1028      1.00000
      4      -1.3287      1.00000
      5       1.3700      1.00000
      6       2.1588      1.00008
      7       3.1381     -0.01171
      8       4.8917     -0.00000
      9       5.6098     -0.00000
     10       7.0904     -0.00000
     11       7.4590     -0.00000
     12       8.0177     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0005      1.00000
      2      -3.6558      1.00000
      3      -1.9914      1.00000
      4      -1.7604      1.00000
      5      -0.6195      1.00000
      6       1.0840      1.00000
      7       1.7258      1.00000
      8       4.1098     -0.00000
      9       4.3481     -0.00000
     10       6.5870     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0005      1.00000
      2      -3.6558      1.00000
      3      -1.9914      1.00000
      4      -1.7604      1.00000
      5      -0.6195      1.00000
      6       1.0840      1.00000
      7       1.7258      1.00000
      8       4.1098     -0.00000
      9       4.3481     -0.00000
     10       6.5870     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0005      1.00000
      2      -3.6558      1.00000
      3      -1.9914      1.00000
      4      -1.7604      1.00000
      5      -0.6195      1.00000
      6       1.0840      1.00000
      7       1.7258      1.00000
      8       4.1098     -0.00000
      9       4.3481     -0.00000
     10       6.5870     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0005      1.00000
      2      -3.6558      1.00000
      3      -1.9914      1.00000
      4      -1.7604      1.00000
      5      -0.6195      1.00000
      6       1.0840      1.00000
      7       1.7258      1.00000
      8       4.1098     -0.00000
      9       4.3481     -0.00000
     10       6.5870     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0005      1.00000
      2      -3.6558      1.00000
      3      -1.9914      1.00000
      4      -1.7604      1.00000
      5      -0.6195      1.00000
      6       1.0840      1.00000
      7       1.7258      1.00000
      8       4.1098     -0.00000
      9       4.3481     -0.00000
     10       6.5870     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0005      1.00000
      2      -3.6558      1.00000
      3      -1.9914      1.00000
      4      -1.7604      1.00000
      5      -0.6195      1.00000
      6       1.0840      1.00000
      7       1.7258      1.00000
      8       4.1098     -0.00000
      9       4.3481     -0.00000
     10       6.5870     -0.00000
     11       7.0450     -0.00000
     12       7.8138     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7240      1.00000
      2      -6.3810      1.00000
      3      -4.4055      1.00000
      4      -1.6123      1.00000
      5       1.5663      1.00000
      6       4.0093     -0.00000
      7       4.2664     -0.00000
      8       5.2891     -0.00000
      9       5.5137     -0.00000
     10       5.9876     -0.00000
     11       7.0947     -0.00000
     12       7.3946     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7240      1.00000
      2      -6.3810      1.00000
      3      -4.4055      1.00000
      4      -1.6123      1.00000
      5       1.5663      1.00000
      6       4.0093     -0.00000
      7       4.2664     -0.00000
      8       5.2891     -0.00000
      9       5.5137     -0.00000
     10       5.9876     -0.00000
     11       7.0947     -0.00000
     12       7.3946     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7240      1.00000
      2      -6.3810      1.00000
      3      -4.4055      1.00000
      4      -1.6123      1.00000
      5       1.5663      1.00000
      6       4.0093     -0.00000
      7       4.2664     -0.00000
      8       5.2891     -0.00000
      9       5.5137     -0.00000
     10       5.9876     -0.00000
     11       7.0947     -0.00000
     12       7.3946     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6058      1.00000
      2      -4.2603      1.00000
      3      -2.2998      1.00000
      4       0.1116      1.00000
      5       0.6610      1.00000
      6       1.9029      1.00000
      7       3.1694     -0.00745
      8       3.6669     -0.00000
      9       4.0114     -0.00000
     10       4.8311     -0.00000
     11       6.3504     -0.00000
     12       6.8978     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6058      1.00000
      2      -4.2603      1.00000
      3      -2.2998      1.00000
      4       0.1116      1.00000
      5       0.6610      1.00000
      6       1.9029      1.00000
      7       3.1694     -0.00745
      8       3.6669     -0.00000
      9       4.0114     -0.00000
     10       4.8311     -0.00000
     11       6.3504     -0.00000
     12       6.8978     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6058      1.00000
      2      -4.2603      1.00000
      3      -2.2998      1.00000
      4       0.1116      1.00000
      5       0.6610      1.00000
      6       1.9029      1.00000
      7       3.1694     -0.00745
      8       3.6669     -0.00000
      9       4.0114     -0.00000
     10       4.8311     -0.00000
     11       6.3504     -0.00000
     12       6.8978     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6058      1.00000
      2      -4.2603      1.00000
      3      -2.2998      1.00000
      4       0.1116      1.00000
      5       0.6610      1.00000
      6       1.9029      1.00000
      7       3.1694     -0.00745
      8       3.6669     -0.00000
      9       4.0114     -0.00000
     10       4.8311     -0.00000
     11       6.3504     -0.00000
     12       6.8978     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6058      1.00000
      2      -4.2603      1.00000
      3      -2.2998      1.00000
      4       0.1116      1.00000
      5       0.6610      1.00000
      6       1.9029      1.00000
      7       3.1694     -0.00745
      8       3.6669     -0.00000
      9       4.0114     -0.00000
     10       4.8311     -0.00000
     11       6.3504     -0.00000
     12       6.8978     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6058      1.00000
      2      -4.2603      1.00000
      3      -2.2998      1.00000
      4       0.1116      1.00000
      5       0.6610      1.00000
      6       1.9029      1.00000
      7       3.1694     -0.00745
      8       3.6669     -0.00000
      9       4.0114     -0.00000
     10       4.8311     -0.00000
     11       6.3504     -0.00000
     12       6.8978     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9004      1.00000
      2      -2.8623      1.00000
      3      -1.5934      1.00000
      4      -1.5620      1.00000
      5       0.0497      1.00000
      6       0.9174      1.00000
      7       2.7091      0.72974
      8       2.9723     -0.02939
      9       3.8389     -0.00000
     10       4.7717     -0.00000
     11       6.1542     -0.00000
     12       6.4661     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9004      1.00000
      2      -2.8623      1.00000
      3      -1.5934      1.00000
      4      -1.5620      1.00000
      5       0.0497      1.00000
      6       0.9174      1.00000
      7       2.7091      0.72975
      8       2.9723     -0.02939
      9       3.8389     -0.00000
     10       4.7717     -0.00000
     11       6.1542     -0.00000
     12       6.4661     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9004      1.00000
      2      -2.8623      1.00000
      3      -1.5934      1.00000
      4      -1.5620      1.00000
      5       0.0497      1.00000
      6       0.9174      1.00000
      7       2.7091      0.72974
      8       2.9723     -0.02939
      9       3.8389     -0.00000
     10       4.7717     -0.00000
     11       6.1542     -0.00000
     12       6.4661     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1810      1.00000
      2      -1.8572      1.00000
      3      -0.2190      1.00000
      4      -0.1826      1.00000
      5      -0.0655      1.00000
      6       0.9781      1.00000
      7       1.2741      1.00000
      8       2.4492      1.02445
      9       3.6641     -0.00000
     10       3.8158     -0.00000
     11       5.9494     -0.00000
     12       6.1554     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1810      1.00000
      2      -1.8572      1.00000
      3      -0.2190      1.00000
      4      -0.1826      1.00000
      5      -0.0655      1.00000
      6       0.9781      1.00000
      7       1.2741      1.00000
      8       2.4492      1.02445
      9       3.6641     -0.00000
     10       3.8158     -0.00000
     11       5.9494     -0.00000
     12       6.1591     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1810      1.00000
      2      -1.8572      1.00000
      3      -0.2190      1.00000
      4      -0.1826      1.00000
      5      -0.0655      1.00000
      6       0.9781      1.00000
      7       1.2741      1.00000
      8       2.4492      1.02445
      9       3.6641     -0.00000
     10       3.8158     -0.00000
     11       5.9493     -0.00000
     12       6.1613     -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
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.802  23.556  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.802  23.556  -0.000  -0.003   0.000   0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.403 -62.170  -0.000  -0.128   0.000   0.000  -0.014  -0.000
-62.170  33.205   0.000   0.059  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099  -0.000   0.000  -0.326   0.000  -0.000
 -0.128   0.059  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    114.6004: real time    115.5065
    FORNL :  cpu time      0.3467: real time      0.3516
    FORCOR:  cpu time      1.8852: real time      1.8964
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.140E-05 -.471E-06 0.155E+03   0.414E-13 0.249E-13 -.154E+03   0.120E-05 -.181E-06 -.112E+01
   -.787E-05 0.497E-06 0.509E+02   -.136E-12 -.820E-13 -.513E+02   0.818E-05 -.164E-06 0.523E+00
   -.308E-05 0.289E-05 -.526E+02   0.131E-12 0.827E-13 0.529E+02   0.256E-05 -.780E-06 -.236E+00
   0.118E-05 0.296E-05 -.153E+03   -.361E-13 -.207E-13 0.153E+03   -.425E-06 -.440E-05 0.826E+00
 -----------------------------------------------------------------------------------------------
   -.965E-05 0.730E-05 -.253E-01   0.721E-15 0.484E-14 -.568E-13   0.115E-04 -.552E-05 -.899E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000001     -0.155288
      1.42873      0.82488      2.33311         0.000000      0.000000      0.143681
      2.85746      1.64976      4.65816        -0.000001      0.000002     -0.005260
      0.00000      0.00000      7.05536         0.000000     -0.000002      0.016866
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002     -0.034063


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97649107 eV

  energy  without entropy=      -10.97710550  energy(sigma->0) =      -10.97669588
 
 d Force = 0.3172484E-05[ 0.307E-05, 0.328E-05]  d Energy = 0.1784327E-05 0.139E-05
 d Force = 0.5561015E-01[ 0.556E-01, 0.556E-01]  d Ewald  = 0.5561015E-01-0.938E-11


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


    POTLOK:  cpu time      1.8819: real time      1.8934


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.151E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0117
 eigenvalue spectrum of G is  0.0117


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


    WAVPRE:  cpu time      0.0054: real time      0.0587
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0341
    POTLOK:  cpu time      1.8704: real time      1.8825
    EDDIAG:  cpu time    155.7892: real time    157.1455
    CHARGE:  cpu time      0.1547: real time      0.1562
 writing wavefunctions
     LOOP+:  cpu time   1692.2810: real time   1707.4761


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


    POTLOK:  cpu time      0.6444: real time      0.6500
    SETDIJ:  cpu time      1.2348: real time      1.2405
    TRIAL :  cpu time    155.4080: real time    156.7871
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1541: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    157.4481: real time    158.8413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1372159E-02  (-0.4294704E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020803 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.39052396
  -Hartree energ DENC   =      -500.73035085
  -exchange      EXHF   =        26.42145404
  -V(xc)+E(xc)   XCENC  =       -66.91424291
  PAW double counting   =     81912.84389873   -81832.07643854
  entropy T*S    EENTRO =         0.00063612
  eigenvalues    EBANDS =       -34.81994661
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97511019 eV

  energy without entropy =      -10.97574632  energy(sigma->0) =      -10.97532224
  exchange ACFDT corr.  =        -0.00166774  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6493
    SETDIJ:  cpu time      1.2345: real time      1.2402
    TRIAL :  cpu time    155.6274: real time    157.0041
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1556: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    157.6636: real time    159.0535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9559863E-03  (-0.9957562E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020801 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.39052396
  -Hartree energ DENC   =      -500.75078312
  -exchange      EXHF   =        26.42194330
  -V(xc)+E(xc)   XCENC  =       -66.91411684
  PAW double counting   =     81910.59958184   -81829.83210963
  entropy T*S    EENTRO =         0.00063027
  eigenvalues    EBANDS =       -34.80117497
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97606618 eV

  energy without entropy =      -10.97669646  energy(sigma->0) =      -10.97627627
  exchange ACFDT corr.  =        -0.00162635  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6490
    SETDIJ:  cpu time      1.2358: real time      1.2413
    TRIAL :  cpu time    155.5842: real time    156.9612
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    157.6205: real time    159.0104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9189533E-04  (-0.1107122E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020805 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.39052396
  -Hartree energ DENC   =      -500.74298980
  -exchange      EXHF   =        26.42186713
  -V(xc)+E(xc)   XCENC  =       -66.91414163
  PAW double counting   =     81911.24569250   -81830.47821595
  entropy T*S    EENTRO =         0.00058739
  eigenvalues    EBANDS =       -34.80895771
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97615808 eV

  energy without entropy =      -10.97674546  energy(sigma->0) =      -10.97635387
  exchange ACFDT corr.  =        -0.00162945  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6486
    SETDIJ:  cpu time      1.2350: real time      1.2405
    TRIAL :  cpu time    155.6056: real time    156.9834
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1545: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    157.6404: real time    159.0311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2128832E-03  (-0.5040331E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020804 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.39052396
  -Hartree energ DENC   =      -500.72751703
  -exchange      EXHF   =        26.42155681
  -V(xc)+E(xc)   XCENC  =       -66.91422824
  PAW double counting   =     81913.05831239   -81832.29086310
  entropy T*S    EENTRO =         0.00059220
  eigenvalues    EBANDS =       -34.82417630
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97637096 eV

  energy without entropy =      -10.97696316  energy(sigma->0) =      -10.97656836
  exchange ACFDT corr.  =        -0.00165235  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2367: real time      1.2424
    TRIAL :  cpu time    155.2647: real time    156.6358
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1539: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time    157.3006: real time    158.6847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4516453E-04  (-0.2849584E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020800 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.39052396
  -Hartree energ DENC   =      -500.73202673
  -exchange      EXHF   =        26.42159444
  -V(xc)+E(xc)   XCENC  =       -66.91421757
  PAW double counting   =     81913.05628076   -81832.28883055
  entropy T*S    EENTRO =         0.00061537
  eigenvalues    EBANDS =       -34.81976578
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97641612 eV

  energy without entropy =      -10.97703150  energy(sigma->0) =      -10.97662125
  exchange ACFDT corr.  =        -0.00164978  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6484
    SETDIJ:  cpu time      1.2344: real time      1.2398
    TRIAL :  cpu time    155.6421: real time    157.0226
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1546: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    157.6763: real time    159.0702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4711453E-04  (-0.2044576E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020800 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.39052396
  -Hartree energ DENC   =      -500.74179047
  -exchange      EXHF   =        26.42175870
  -V(xc)+E(xc)   XCENC  =       -66.91417248
  PAW double counting   =     81912.35355900   -81831.58608857
  entropy T*S    EENTRO =         0.00061284
  eigenvalues    EBANDS =       -34.81030191
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646324 eV

  energy without entropy =      -10.97707608  energy(sigma->0) =      -10.97666752
  exchange ACFDT corr.  =        -0.00163741  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6492
    SETDIJ:  cpu time      1.2323: real time      1.2381
    TRIAL :  cpu time    155.5677: real time    156.9488
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    157.6015: real time    158.9955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1771263E-04  (-0.7370147E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020801 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.39052396
  -Hartree energ DENC   =      -500.74042445
  -exchange      EXHF   =        26.42174547
  -V(xc)+E(xc)   XCENC  =       -66.91417642
  PAW double counting   =     81912.57468738   -81831.80721976
  entropy T*S    EENTRO =         0.00060070
  eigenvalues    EBANDS =       -34.81166313
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648095 eV

  energy without entropy =      -10.97708165  energy(sigma->0) =      -10.97668118
  exchange ACFDT corr.  =        -0.00163876  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6492
    SETDIJ:  cpu time      1.2329: real time      1.2384
    TRIAL :  cpu time    155.9260: real time    157.3088
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1558: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.9607: real time    159.3566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007186E-04  (-0.7465950E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020800 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.39052396
  -Hartree energ DENC   =      -500.73501302
  -exchange      EXHF   =        26.42166336
  -V(xc)+E(xc)   XCENC  =       -66.91419896
  PAW double counting   =     81913.16723290   -81832.39977674
  entropy T*S    EENTRO =         0.00060197
  eigenvalues    EBANDS =       -34.81695637
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649102 eV

  energy without entropy =      -10.97709300  energy(sigma->0) =      -10.97669168
  exchange ACFDT corr.  =        -0.00164524  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6500
    SETDIJ:  cpu time      1.2331: real time      1.2386
    TRIAL :  cpu time    155.2418: real time    156.6082
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1551: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    157.2769: real time    158.6560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6237824E-05  (-0.1883991E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020798 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.39052396
  -Hartree energ DENC   =      -500.73514730
  -exchange      EXHF   =        26.42167343
  -V(xc)+E(xc)   XCENC  =       -66.91419647
  PAW double counting   =     81913.30550848   -81832.53805283
  entropy T*S    EENTRO =         0.00060800
  eigenvalues    EBANDS =       -34.81684166
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649726 eV

  energy without entropy =      -10.97710526  energy(sigma->0) =      -10.97669993
  exchange ACFDT corr.  =        -0.00164457  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2342: real time      1.2399
    TRIAL :  cpu time    155.0053: real time    156.3680
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    155.4107: real time    156.7748
    CHARGE:  cpu time      0.1545: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time    312.4507: real time    315.1907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2004555E-05  (-0.2543178E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020797 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.39052396
  -Hartree energ DENC   =      -500.73766964
  -exchange      EXHF   =        26.42171054
  -V(xc)+E(xc)   XCENC  =       -66.91418511
  PAW double counting   =     81913.24954650   -81832.48208641
  entropy T*S    EENTRO =         0.00060714
  eigenvalues    EBANDS =       -34.81438544
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649927 eV

  energy without entropy =      -10.97710641  energy(sigma->0) =      -10.97670165
  exchange ACFDT corr.  =        -0.00164136  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0867


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4567       2 -70.3830       3 -70.4098       4 -70.5111
 
 
 
 E-fermi :   2.7637     XC(G=0):  -4.7908     alpha+bet : -8.1680

 Fermi energy:         2.7636716586

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3358      1.00000
      2     -10.0050      1.00000
      3      -8.0484      1.00000
      4      -5.2799      1.00000
      5      -1.9533      1.00000
      6       1.9535      1.00000
      7       4.4961     -0.00000
      8       6.5209     -0.00000
      9       6.6808     -0.00000
     10      10.8134      0.00000
     11      10.8541      0.00000
     12      15.5694      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0355      1.00000
      2      -9.7037      1.00000
      3      -7.7450      1.00000
      4      -4.9704      1.00000
      5      -1.6493      1.00000
      6       2.2552      1.00096
      7       4.7528     -0.00000
      8       6.7704     -0.00000
      9       6.9249     -0.00000
     10      10.9566      0.00000
     11      11.0691      0.00000
     12      11.9912      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0355      1.00000
      2      -9.7037      1.00000
      3      -7.7450      1.00000
      4      -4.9704      1.00000
      5      -1.6493      1.00000
      6       2.2552      1.00096
      7       4.7528     -0.00000
      8       6.7704     -0.00000
      9       6.9249     -0.00000
     10      10.9566      0.00000
     11      11.0691      0.00000
     12      11.9912      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0355      1.00000
      2      -9.7037      1.00000
      3      -7.7450      1.00000
      4      -4.9704      1.00000
      5      -1.6493      1.00000
      6       2.2552      1.00096
      7       4.7528     -0.00000
      8       6.7704     -0.00000
      9       6.9249     -0.00000
     10      10.9566      0.00000
     11      11.0691      0.00000
     12      11.9912      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1341      1.00000
      2      -8.7991      1.00000
      3      -6.8346      1.00000
      4      -4.0458      1.00000
      5      -0.7436      1.00000
      6       3.1076     -0.01766
      7       5.4886     -0.00000
      8       7.2270     -0.00000
      9       7.5758     -0.00000
     10       8.1030     -0.00000
     11       8.7772      0.00000
     12      10.4240      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1341      1.00000
      2      -8.7991      1.00000
      3      -6.8346      1.00000
      4      -4.0458      1.00000
      5      -0.7436      1.00000
      6       3.1076     -0.01766
      7       5.4886     -0.00000
      8       7.2270     -0.00000
      9       7.5758     -0.00000
     10       8.1030     -0.00000
     11       8.7772      0.00000
     12      10.4240      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1341      1.00000
      2      -8.7991      1.00000
      3      -6.8346      1.00000
      4      -4.0458      1.00000
      5      -0.7436      1.00000
      6       3.1076     -0.01766
      7       5.4886     -0.00000
      8       7.2270     -0.00000
      9       7.5758     -0.00000
     10       8.1030     -0.00000
     11       8.7772      0.00000
     12      10.4240      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6294      1.00000
      2      -7.2885      1.00000
      3      -5.3160      1.00000
      4      -2.5195      1.00000
      5       0.7169      1.00000
      6       3.2818     -0.00078
      7       4.5093     -0.00000
      8       5.0034     -0.00000
      9       6.4601     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       8.9564      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6294      1.00000
      2      -7.2885      1.00000
      3      -5.3160      1.00000
      4      -2.5195      1.00000
      5       0.7169      1.00000
      6       3.2818     -0.00078
      7       4.5093     -0.00000
      8       5.0034     -0.00000
      9       6.4602     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       8.9641      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6294      1.00000
      2      -7.2885      1.00000
      3      -5.3160      1.00000
      4      -2.5195      1.00000
      5       0.7169      1.00000
      6       3.2818     -0.00078
      7       4.5093     -0.00000
      8       5.0034     -0.00000
      9       6.4601     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       8.9619      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5156      1.00000
      2      -5.1673      1.00000
      3      -3.2002      1.00000
      4      -0.7574      1.00000
      5      -0.2216      1.00000
      6       1.0692      1.00000
      7       2.8583      0.14468
      8       3.0713     -0.02587
      9       5.5239     -0.00000
     10       6.4897     -0.00000
     11       8.2689      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5156      1.00000
      2      -5.1673      1.00000
      3      -3.2002      1.00000
      4      -0.7574      1.00000
      5      -0.2216      1.00000
      6       1.0692      1.00000
      7       2.8583      0.14470
      8       3.0713     -0.02587
      9       5.5239     -0.00000
     10       6.4897     -0.00000
     11       8.2689      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5156      1.00000
      2      -5.1673      1.00000
      3      -3.2002      1.00000
      4      -0.7574      1.00000
      5      -0.2216      1.00000
      6       1.0692      1.00000
      7       2.8583      0.14468
      8       3.0713     -0.02587
      9       5.5239     -0.00000
     10       6.4897     -0.00000
     11       8.2689      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8060      1.00000
      2      -3.7762      1.00000
      3      -2.4942      1.00000
      4      -2.4462      1.00000
      5      -0.8095      1.00000
      6       0.0388      1.00000
      7       2.3568      1.00713
      8       2.6154      0.97366
      9       5.2588     -0.00000
     10       5.6518     -0.00000
     11       8.4146      0.00000
     12       8.9906      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8060      1.00000
      2      -3.7762      1.00000
      3      -2.4942      1.00000
      4      -2.4462      1.00000
      5      -0.8095      1.00000
      6       0.0388      1.00000
      7       2.3568      1.00713
      8       2.6154      0.97365
      9       5.2588     -0.00000
     10       5.6518     -0.00000
     11       8.4146      0.00000
     12       8.9906      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8060      1.00000
      2      -3.7762      1.00000
      3      -2.4942      1.00000
      4      -2.4462      1.00000
      5      -0.8095      1.00000
      6       0.0388      1.00000
      7       2.3568      1.00713
      8       2.6154      0.97366
      9       5.2588     -0.00000
     10       5.6518     -0.00000
     11       8.4146      0.00000
     12       8.9906      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4346      1.00000
      2      -9.1008      1.00000
      3      -7.1382      1.00000
      4      -4.3534      1.00000
      5      -1.0444      1.00000
      6       2.8337      0.22218
      7       5.2551     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9382      0.00000
     11       9.9705      0.00000
     12      10.8655      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4346      1.00000
      2      -9.1008      1.00000
      3      -7.1382      1.00000
      4      -4.3534      1.00000
      5      -1.0444      1.00000
      6       2.8337      0.22217
      7       5.2551     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9381      0.00000
     11       9.9705      0.00000
     12      10.8607      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4346      1.00000
      2      -9.1008      1.00000
      3      -7.1382      1.00000
      4      -4.3534      1.00000
      5      -1.0444      1.00000
      6       2.8337      0.22217
      7       5.2551     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9381      0.00000
     11       9.9705      0.00000
     12      10.8628      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8934      1.00000
      3      -5.9235      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8539     -0.00000
      7       5.6177     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3985      0.00000
     12       8.5534      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8934      1.00000
      3      -5.9235      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8539     -0.00000
      7       5.6177     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3985      0.00000
     12       8.5534      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8934      1.00000
      3      -5.9235      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8539     -0.00000
      7       5.6177     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3985      0.00000
     12       8.5534      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8934      1.00000
      3      -5.9235      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8539     -0.00000
      7       5.6177     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3985      0.00000
     12       8.5534      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8934      1.00000
      3      -5.9235      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8539     -0.00000
      7       5.6177     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3985      0.00000
     12       8.5534      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8934      1.00000
      3      -5.9235      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8539     -0.00000
      7       5.6177     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3985      0.00000
     12       8.5534      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0774      1.00000
      3      -4.1025      1.00000
      4      -1.3290      1.00000
      5       1.3697      1.00000
      6       2.1585      1.00008
      7       3.1384     -0.01171
      8       4.8920     -0.00000
      9       5.6098     -0.00000
     10       7.0900     -0.00000
     11       7.4590     -0.00000
     12       8.0176     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0774      1.00000
      3      -4.1025      1.00000
      4      -1.3290      1.00000
      5       1.3697      1.00000
      6       2.1585      1.00008
      7       3.1384     -0.01171
      8       4.8920     -0.00000
      9       5.6098     -0.00000
     10       7.0900     -0.00000
     11       7.4590     -0.00000
     12       8.0176     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0774      1.00000
      3      -4.1025      1.00000
      4      -1.3290      1.00000
      5       1.3697      1.00000
      6       2.1585      1.00008
      7       3.1384     -0.01171
      8       4.8920     -0.00000
      9       5.6098     -0.00000
     10       7.0900     -0.00000
     11       7.4590     -0.00000
     12       8.0176     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0774      1.00000
      3      -4.1025      1.00000
      4      -1.3290      1.00000
      5       1.3697      1.00000
      6       2.1585      1.00008
      7       3.1384     -0.01171
      8       4.8920     -0.00000
      9       5.6098     -0.00000
     10       7.0900     -0.00000
     11       7.4590     -0.00000
     12       8.0176     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0774      1.00000
      3      -4.1025      1.00000
      4      -1.3290      1.00000
      5       1.3697      1.00000
      6       2.1585      1.00008
      7       3.1384     -0.01171
      8       4.8920     -0.00000
      9       5.6098     -0.00000
     10       7.0900     -0.00000
     11       7.4590     -0.00000
     12       8.0176     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0774      1.00000
      3      -4.1025      1.00000
      4      -1.3290      1.00000
      5       1.3697      1.00000
      6       2.1585      1.00008
      7       3.1384     -0.01171
      8       4.8920     -0.00000
      9       5.6098     -0.00000
     10       7.0900     -0.00000
     11       7.4590     -0.00000
     12       8.0176     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6555      1.00000
      3      -1.9920      1.00000
      4      -1.7599      1.00000
      5      -0.6193      1.00000
      6       1.0839      1.00000
      7       1.7259      1.00000
      8       4.1096     -0.00000
      9       4.3480     -0.00000
     10       6.5866     -0.00000
     11       7.0450     -0.00000
     12       7.8137     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6555      1.00000
      3      -1.9920      1.00000
      4      -1.7599      1.00000
      5      -0.6193      1.00000
      6       1.0839      1.00000
      7       1.7259      1.00000
      8       4.1096     -0.00000
      9       4.3480     -0.00000
     10       6.5866     -0.00000
     11       7.0450     -0.00000
     12       7.8137     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6555      1.00000
      3      -1.9920      1.00000
      4      -1.7599      1.00000
      5      -0.6193      1.00000
      6       1.0839      1.00000
      7       1.7259      1.00000
      8       4.1096     -0.00000
      9       4.3480     -0.00000
     10       6.5866     -0.00000
     11       7.0450     -0.00000
     12       7.8137     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6555      1.00000
      3      -1.9920      1.00000
      4      -1.7599      1.00000
      5      -0.6193      1.00000
      6       1.0839      1.00000
      7       1.7259      1.00000
      8       4.1096     -0.00000
      9       4.3480     -0.00000
     10       6.5866     -0.00000
     11       7.0450     -0.00000
     12       7.8137     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6555      1.00000
      3      -1.9920      1.00000
      4      -1.7599      1.00000
      5      -0.6193      1.00000
      6       1.0839      1.00000
      7       1.7259      1.00000
      8       4.1096     -0.00000
      9       4.3480     -0.00000
     10       6.5866     -0.00000
     11       7.0450     -0.00000
     12       7.8137     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6555      1.00000
      3      -1.9920      1.00000
      4      -1.7599      1.00000
      5      -0.6193      1.00000
      6       1.0839      1.00000
      7       1.7259      1.00000
      8       4.1096     -0.00000
      9       4.3480     -0.00000
     10       6.5866     -0.00000
     11       7.0450     -0.00000
     12       7.8137     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7244      1.00000
      2      -6.3808      1.00000
      3      -4.4051      1.00000
      4      -1.6125      1.00000
      5       1.5662      1.00000
      6       4.0090     -0.00000
      7       4.2657     -0.00000
      8       5.2895     -0.00000
      9       5.5133     -0.00000
     10       5.9884     -0.00000
     11       7.0950     -0.00000
     12       7.3948     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7244      1.00000
      2      -6.3808      1.00000
      3      -4.4051      1.00000
      4      -1.6125      1.00000
      5       1.5662      1.00000
      6       4.0090     -0.00000
      7       4.2657     -0.00000
      8       5.2895     -0.00000
      9       5.5133     -0.00000
     10       5.9884     -0.00000
     11       7.0950     -0.00000
     12       7.3948     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7244      1.00000
      2      -6.3808      1.00000
      3      -4.4051      1.00000
      4      -1.6125      1.00000
      5       1.5662      1.00000
      6       4.0090     -0.00000
      7       4.2657     -0.00000
      8       5.2895     -0.00000
      9       5.5133     -0.00000
     10       5.9884     -0.00000
     11       7.0950     -0.00000
     12       7.3948     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2600      1.00000
      3      -2.2995      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9030      1.00000
      7       3.1689     -0.00744
      8       3.6675     -0.00000
      9       4.0112     -0.00000
     10       4.8313     -0.00000
     11       6.3505     -0.00000
     12       6.8980     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2600      1.00000
      3      -2.2995      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9030      1.00000
      7       3.1689     -0.00744
      8       3.6675     -0.00000
      9       4.0112     -0.00000
     10       4.8313     -0.00000
     11       6.3505     -0.00000
     12       6.8980     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2600      1.00000
      3      -2.2995      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9030      1.00000
      7       3.1689     -0.00744
      8       3.6675     -0.00000
      9       4.0112     -0.00000
     10       4.8313     -0.00000
     11       6.3505     -0.00000
     12       6.8980     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2600      1.00000
      3      -2.2995      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9030      1.00000
      7       3.1689     -0.00744
      8       3.6675     -0.00000
      9       4.0112     -0.00000
     10       4.8313     -0.00000
     11       6.3505     -0.00000
     12       6.8980     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2600      1.00000
      3      -2.2995      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9030      1.00000
      7       3.1689     -0.00744
      8       3.6675     -0.00000
      9       4.0112     -0.00000
     10       4.8313     -0.00000
     11       6.3505     -0.00000
     12       6.8980     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2600      1.00000
      3      -2.2995      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9030      1.00000
      7       3.1689     -0.00744
      8       3.6675     -0.00000
      9       4.0112     -0.00000
     10       4.8313     -0.00000
     11       6.3505     -0.00000
     12       6.8980     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9009      1.00000
      2      -2.8627      1.00000
      3      -1.5947      1.00000
      4      -1.5601      1.00000
      5       0.0501      1.00000
      6       0.9177      1.00000
      7       2.7083      0.72913
      8       2.9726     -0.02939
      9       3.8387     -0.00000
     10       4.7718     -0.00000
     11       6.1542     -0.00000
     12       6.4667     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9009      1.00000
      2      -2.8627      1.00000
      3      -1.5947      1.00000
      4      -1.5601      1.00000
      5       0.0501      1.00000
      6       0.9177      1.00000
      7       2.7083      0.72913
      8       2.9726     -0.02938
      9       3.8387     -0.00000
     10       4.7718     -0.00000
     11       6.1542     -0.00000
     12       6.4667     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9009      1.00000
      2      -2.8627      1.00000
      3      -1.5947      1.00000
      4      -1.5601      1.00000
      5       0.0501      1.00000
      6       0.9177      1.00000
      7       2.7083      0.72913
      8       2.9726     -0.02939
      9       3.8387     -0.00000
     10       4.7718     -0.00000
     11       6.1542     -0.00000
     12       6.4667     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1814      1.00000
      2      -1.8569      1.00000
      3      -0.2195      1.00000
      4      -0.1835      1.00000
      5      -0.0645      1.00000
      6       0.9785      1.00000
      7       1.2742      1.00000
      8       2.4495      1.02447
      9       3.6643     -0.00000
     10       3.8159     -0.00000
     11       5.9493     -0.00000
     12       6.1473     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1814      1.00000
      2      -1.8569      1.00000
      3      -0.2195      1.00000
      4      -0.1835      1.00000
      5      -0.0645      1.00000
      6       0.9785      1.00000
      7       1.2742      1.00000
      8       2.4495      1.02447
      9       3.6643     -0.00000
     10       3.8159     -0.00000
     11       5.9492     -0.00000
     12       6.1154     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1814      1.00000
      2      -1.8569      1.00000
      3      -0.2195      1.00000
      4      -0.1835      1.00000
      5      -0.0645      1.00000
      6       0.9785      1.00000
      7       1.2742      1.00000
      8       2.4495      1.02447
      9       3.6643     -0.00000
     10       3.8159     -0.00000
     11       5.9491     -0.00000
     12       6.1469     -0.00000
 Fermi energy:         2.7636716586

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3358      1.00000
      2     -10.0050      1.00000
      3      -8.0484      1.00000
      4      -5.2799      1.00000
      5      -1.9533      1.00000
      6       1.9535      1.00000
      7       4.4961     -0.00000
      8       6.5209     -0.00000
      9       6.6808     -0.00000
     10      10.8134      0.00000
     11      10.8541      0.00000
     12      15.5963      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0355      1.00000
      2      -9.7037      1.00000
      3      -7.7450      1.00000
      4      -4.9704      1.00000
      5      -1.6493      1.00000
      6       2.2552      1.00096
      7       4.7528     -0.00000
      8       6.7704     -0.00000
      9       6.9249     -0.00000
     10      10.9566      0.00000
     11      11.0691      0.00000
     12      11.9912      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0355      1.00000
      2      -9.7037      1.00000
      3      -7.7450      1.00000
      4      -4.9704      1.00000
      5      -1.6493      1.00000
      6       2.2552      1.00096
      7       4.7528     -0.00000
      8       6.7704     -0.00000
      9       6.9249     -0.00000
     10      10.9566      0.00000
     11      11.0691      0.00000
     12      11.9912      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0355      1.00000
      2      -9.7037      1.00000
      3      -7.7450      1.00000
      4      -4.9704      1.00000
      5      -1.6493      1.00000
      6       2.2552      1.00096
      7       4.7528     -0.00000
      8       6.7704     -0.00000
      9       6.9249     -0.00000
     10      10.9566      0.00000
     11      11.0691      0.00000
     12      11.9912      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1341      1.00000
      2      -8.7991      1.00000
      3      -6.8346      1.00000
      4      -4.0458      1.00000
      5      -0.7436      1.00000
      6       3.1076     -0.01766
      7       5.4886     -0.00000
      8       7.2270     -0.00000
      9       7.5758     -0.00000
     10       8.1030     -0.00000
     11       8.7772      0.00000
     12      10.4240      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1341      1.00000
      2      -8.7991      1.00000
      3      -6.8346      1.00000
      4      -4.0458      1.00000
      5      -0.7436      1.00000
      6       3.1076     -0.01766
      7       5.4886     -0.00000
      8       7.2270     -0.00000
      9       7.5758     -0.00000
     10       8.1030     -0.00000
     11       8.7772      0.00000
     12      10.4240      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1341      1.00000
      2      -8.7991      1.00000
      3      -6.8346      1.00000
      4      -4.0458      1.00000
      5      -0.7436      1.00000
      6       3.1076     -0.01766
      7       5.4886     -0.00000
      8       7.2270     -0.00000
      9       7.5758     -0.00000
     10       8.1030     -0.00000
     11       8.7772      0.00000
     12      10.4240      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6294      1.00000
      2      -7.2885      1.00000
      3      -5.3160      1.00000
      4      -2.5195      1.00000
      5       0.7169      1.00000
      6       3.2818     -0.00078
      7       4.5093     -0.00000
      8       5.0034     -0.00000
      9       6.4601     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       9.0329      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6294      1.00000
      2      -7.2885      1.00000
      3      -5.3160      1.00000
      4      -2.5195      1.00000
      5       0.7169      1.00000
      6       3.2818     -0.00078
      7       4.5093     -0.00000
      8       5.0034     -0.00000
      9       6.4601     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       9.0291      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6294      1.00000
      2      -7.2885      1.00000
      3      -5.3160      1.00000
      4      -2.5195      1.00000
      5       0.7169      1.00000
      6       3.2818     -0.00078
      7       4.5093     -0.00000
      8       5.0034     -0.00000
      9       6.4601     -0.00000
     10       6.9381     -0.00000
     11       8.6998      0.00000
     12       9.0078      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5156      1.00000
      2      -5.1673      1.00000
      3      -3.2002      1.00000
      4      -0.7574      1.00000
      5      -0.2216      1.00000
      6       1.0692      1.00000
      7       2.8583      0.14468
      8       3.0713     -0.02587
      9       5.5239     -0.00000
     10       6.4897     -0.00000
     11       8.2689      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5156      1.00000
      2      -5.1673      1.00000
      3      -3.2002      1.00000
      4      -0.7574      1.00000
      5      -0.2216      1.00000
      6       1.0692      1.00000
      7       2.8583      0.14469
      8       3.0713     -0.02587
      9       5.5239     -0.00000
     10       6.4897     -0.00000
     11       8.2689      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5156      1.00000
      2      -5.1673      1.00000
      3      -3.2002      1.00000
      4      -0.7574      1.00000
      5      -0.2216      1.00000
      6       1.0692      1.00000
      7       2.8583      0.14469
      8       3.0713     -0.02587
      9       5.5239     -0.00000
     10       6.4897     -0.00000
     11       8.2689      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8060      1.00000
      2      -3.7762      1.00000
      3      -2.4942      1.00000
      4      -2.4462      1.00000
      5      -0.8095      1.00000
      6       0.0388      1.00000
      7       2.3568      1.00713
      8       2.6154      0.97366
      9       5.2588     -0.00000
     10       5.6518     -0.00000
     11       8.4146      0.00000
     12       8.9906      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8060      1.00000
      2      -3.7762      1.00000
      3      -2.4942      1.00000
      4      -2.4462      1.00000
      5      -0.8095      1.00000
      6       0.0388      1.00000
      7       2.3568      1.00713
      8       2.6154      0.97366
      9       5.2588     -0.00000
     10       5.6518     -0.00000
     11       8.4146      0.00000
     12       8.9906      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8060      1.00000
      2      -3.7762      1.00000
      3      -2.4942      1.00000
      4      -2.4462      1.00000
      5      -0.8095      1.00000
      6       0.0388      1.00000
      7       2.3568      1.00713
      8       2.6154      0.97366
      9       5.2588     -0.00000
     10       5.6518     -0.00000
     11       8.4146      0.00000
     12       8.9906      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4346      1.00000
      2      -9.1008      1.00000
      3      -7.1382      1.00000
      4      -4.3534      1.00000
      5      -1.0444      1.00000
      6       2.8337      0.22218
      7       5.2551     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9381      0.00000
     11       9.9705      0.00000
     12      10.8540      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4346      1.00000
      2      -9.1008      1.00000
      3      -7.1382      1.00000
      4      -4.3534      1.00000
      5      -1.0444      1.00000
      6       2.8337      0.22218
      7       5.2551     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9381      0.00000
     11       9.9705      0.00000
     12      10.8468      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4346      1.00000
      2      -9.1008      1.00000
      3      -7.1382      1.00000
      4      -4.3534      1.00000
      5      -1.0444      1.00000
      6       2.8337      0.22218
      7       5.2551     -0.00000
      8       7.2496     -0.00000
      9       7.3839     -0.00000
     10       9.9381      0.00000
     11       9.9705      0.00000
     12      10.8511      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8934      1.00000
      3      -5.9235      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8539     -0.00000
      7       5.6177     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3985      0.00000
     12       8.5534      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8934      1.00000
      3      -5.9235      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8539     -0.00000
      7       5.6177     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3985      0.00000
     12       8.5534      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8934      1.00000
      3      -5.9235      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8539     -0.00000
      7       5.6177     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3985      0.00000
     12       8.5534      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8934      1.00000
      3      -5.9235      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8539     -0.00000
      7       5.6177     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3985      0.00000
     12       8.5534      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8934      1.00000
      3      -5.9235      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8539     -0.00000
      7       5.6177     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3985      0.00000
     12       8.5534      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8934      1.00000
      3      -5.9235      1.00000
      4      -3.1260      1.00000
      5       0.1494      1.00000
      6       3.8539     -0.00000
      7       5.6177     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3985      0.00000
     12       8.5534      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0774      1.00000
      3      -4.1025      1.00000
      4      -1.3290      1.00000
      5       1.3697      1.00000
      6       2.1585      1.00008
      7       3.1384     -0.01171
      8       4.8920     -0.00000
      9       5.6098     -0.00000
     10       7.0900     -0.00000
     11       7.4590     -0.00000
     12       8.0176     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0774      1.00000
      3      -4.1025      1.00000
      4      -1.3290      1.00000
      5       1.3697      1.00000
      6       2.1585      1.00008
      7       3.1384     -0.01171
      8       4.8920     -0.00000
      9       5.6098     -0.00000
     10       7.0900     -0.00000
     11       7.4590     -0.00000
     12       8.0176     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0774      1.00000
      3      -4.1025      1.00000
      4      -1.3290      1.00000
      5       1.3697      1.00000
      6       2.1585      1.00008
      7       3.1384     -0.01171
      8       4.8920     -0.00000
      9       5.6098     -0.00000
     10       7.0900     -0.00000
     11       7.4590     -0.00000
     12       8.0176     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0774      1.00000
      3      -4.1025      1.00000
      4      -1.3290      1.00000
      5       1.3697      1.00000
      6       2.1585      1.00008
      7       3.1384     -0.01171
      8       4.8920     -0.00000
      9       5.6098     -0.00000
     10       7.0900     -0.00000
     11       7.4590     -0.00000
     12       8.0176     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0774      1.00000
      3      -4.1025      1.00000
      4      -1.3290      1.00000
      5       1.3697      1.00000
      6       2.1585      1.00008
      7       3.1384     -0.01171
      8       4.8920     -0.00000
      9       5.6098     -0.00000
     10       7.0900     -0.00000
     11       7.4590     -0.00000
     12       8.0176     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0774      1.00000
      3      -4.1025      1.00000
      4      -1.3290      1.00000
      5       1.3697      1.00000
      6       2.1585      1.00008
      7       3.1384     -0.01171
      8       4.8920     -0.00000
      9       5.6098     -0.00000
     10       7.0900     -0.00000
     11       7.4590     -0.00000
     12       8.0176     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6555      1.00000
      3      -1.9920      1.00000
      4      -1.7599      1.00000
      5      -0.6193      1.00000
      6       1.0839      1.00000
      7       1.7259      1.00000
      8       4.1096     -0.00000
      9       4.3480     -0.00000
     10       6.5866     -0.00000
     11       7.0450     -0.00000
     12       7.8137     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6555      1.00000
      3      -1.9920      1.00000
      4      -1.7599      1.00000
      5      -0.6193      1.00000
      6       1.0839      1.00000
      7       1.7259      1.00000
      8       4.1096     -0.00000
      9       4.3480     -0.00000
     10       6.5866     -0.00000
     11       7.0450     -0.00000
     12       7.8137     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6555      1.00000
      3      -1.9920      1.00000
      4      -1.7599      1.00000
      5      -0.6193      1.00000
      6       1.0839      1.00000
      7       1.7259      1.00000
      8       4.1096     -0.00000
      9       4.3480     -0.00000
     10       6.5866     -0.00000
     11       7.0450     -0.00000
     12       7.8137     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6555      1.00000
      3      -1.9920      1.00000
      4      -1.7599      1.00000
      5      -0.6193      1.00000
      6       1.0839      1.00000
      7       1.7259      1.00000
      8       4.1096     -0.00000
      9       4.3480     -0.00000
     10       6.5866     -0.00000
     11       7.0450     -0.00000
     12       7.8137     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6555      1.00000
      3      -1.9920      1.00000
      4      -1.7599      1.00000
      5      -0.6193      1.00000
      6       1.0839      1.00000
      7       1.7259      1.00000
      8       4.1096     -0.00000
      9       4.3480     -0.00000
     10       6.5866     -0.00000
     11       7.0450     -0.00000
     12       7.8137     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6555      1.00000
      3      -1.9920      1.00000
      4      -1.7599      1.00000
      5      -0.6193      1.00000
      6       1.0839      1.00000
      7       1.7259      1.00000
      8       4.1096     -0.00000
      9       4.3480     -0.00000
     10       6.5866     -0.00000
     11       7.0450     -0.00000
     12       7.8137     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7244      1.00000
      2      -6.3808      1.00000
      3      -4.4051      1.00000
      4      -1.6125      1.00000
      5       1.5662      1.00000
      6       4.0090     -0.00000
      7       4.2657     -0.00000
      8       5.2895     -0.00000
      9       5.5133     -0.00000
     10       5.9883     -0.00000
     11       7.0950     -0.00000
     12       7.3948     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7244      1.00000
      2      -6.3808      1.00000
      3      -4.4051      1.00000
      4      -1.6125      1.00000
      5       1.5662      1.00000
      6       4.0090     -0.00000
      7       4.2657     -0.00000
      8       5.2895     -0.00000
      9       5.5133     -0.00000
     10       5.9883     -0.00000
     11       7.0950     -0.00000
     12       7.3948     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7244      1.00000
      2      -6.3808      1.00000
      3      -4.4051      1.00000
      4      -1.6125      1.00000
      5       1.5662      1.00000
      6       4.0090     -0.00000
      7       4.2657     -0.00000
      8       5.2895     -0.00000
      9       5.5133     -0.00000
     10       5.9883     -0.00000
     11       7.0950     -0.00000
     12       7.3948     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2600      1.00000
      3      -2.2995      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9030      1.00000
      7       3.1689     -0.00744
      8       3.6675     -0.00000
      9       4.0112     -0.00000
     10       4.8313     -0.00000
     11       6.3505     -0.00000
     12       6.8980     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2600      1.00000
      3      -2.2995      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9030      1.00000
      7       3.1689     -0.00744
      8       3.6675     -0.00000
      9       4.0112     -0.00000
     10       4.8313     -0.00000
     11       6.3505     -0.00000
     12       6.8980     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2600      1.00000
      3      -2.2995      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9030      1.00000
      7       3.1689     -0.00744
      8       3.6675     -0.00000
      9       4.0112     -0.00000
     10       4.8313     -0.00000
     11       6.3505     -0.00000
     12       6.8980     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2600      1.00000
      3      -2.2995      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9030      1.00000
      7       3.1689     -0.00744
      8       3.6675     -0.00000
      9       4.0112     -0.00000
     10       4.8313     -0.00000
     11       6.3505     -0.00000
     12       6.8980     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2600      1.00000
      3      -2.2995      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9030      1.00000
      7       3.1689     -0.00744
      8       3.6675     -0.00000
      9       4.0112     -0.00000
     10       4.8313     -0.00000
     11       6.3505     -0.00000
     12       6.8980     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2600      1.00000
      3      -2.2995      1.00000
      4       0.1112      1.00000
      5       0.6609      1.00000
      6       1.9030      1.00000
      7       3.1689     -0.00744
      8       3.6675     -0.00000
      9       4.0112     -0.00000
     10       4.8313     -0.00000
     11       6.3505     -0.00000
     12       6.8980     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9009      1.00000
      2      -2.8627      1.00000
      3      -1.5947      1.00000
      4      -1.5601      1.00000
      5       0.0501      1.00000
      6       0.9177      1.00000
      7       2.7083      0.72914
      8       2.9726     -0.02939
      9       3.8387     -0.00000
     10       4.7718     -0.00000
     11       6.1542     -0.00000
     12       6.4667     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9009      1.00000
      2      -2.8627      1.00000
      3      -1.5947      1.00000
      4      -1.5601      1.00000
      5       0.0501      1.00000
      6       0.9177      1.00000
      7       2.7083      0.72914
      8       2.9726     -0.02939
      9       3.8387     -0.00000
     10       4.7718     -0.00000
     11       6.1542     -0.00000
     12       6.4667     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9009      1.00000
      2      -2.8627      1.00000
      3      -1.5947      1.00000
      4      -1.5601      1.00000
      5       0.0501      1.00000
      6       0.9177      1.00000
      7       2.7083      0.72913
      8       2.9726     -0.02939
      9       3.8387     -0.00000
     10       4.7718     -0.00000
     11       6.1542     -0.00000
     12       6.4666     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1814      1.00000
      2      -1.8569      1.00000
      3      -0.2195      1.00000
      4      -0.1835      1.00000
      5      -0.0645      1.00000
      6       0.9785      1.00000
      7       1.2742      1.00000
      8       2.4495      1.02447
      9       3.6643     -0.00000
     10       3.8159     -0.00000
     11       5.9492     -0.00000
     12       6.1544     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1814      1.00000
      2      -1.8569      1.00000
      3      -0.2195      1.00000
      4      -0.1835      1.00000
      5      -0.0645      1.00000
      6       0.9785      1.00000
      7       1.2742      1.00000
      8       2.4495      1.02447
      9       3.6643     -0.00000
     10       3.8159     -0.00000
     11       5.9492     -0.00000
     12       6.1586     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1814      1.00000
      2      -1.8569      1.00000
      3      -0.2195      1.00000
      4      -0.1835      1.00000
      5      -0.0645      1.00000
      6       0.9785      1.00000
      7       1.2742      1.00000
      8       2.4495      1.02447
      9       3.6643     -0.00000
     10       3.8159     -0.00000
     11       5.9492     -0.00000
     12       6.1611     -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
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.803  23.557   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.404 -62.170  -0.000  -0.127   0.000   0.000  -0.014  -0.000
-62.170  33.205   0.000   0.059  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099   0.000  -0.000  -0.326  -0.000   0.000
 -0.127   0.059   0.000   1.662   0.000  -0.000  -0.255  -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
 -0.014   0.009  -0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    114.4875: real time    115.3884
    FORNL :  cpu time      0.3448: real time      0.3498
    FORCOR:  cpu time      1.8849: real time      1.8962
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.585E-05 -.614E-05 0.155E+03   0.411E-13 0.245E-13 -.154E+03   -.642E-05 0.728E-05 -.112E+01
   0.409E-05 -.229E-05 0.509E+02   -.131E-12 -.762E-13 -.513E+02   -.826E-05 0.189E-05 0.523E+00
   0.302E-05 -.344E-06 -.526E+02   0.131E-12 0.810E-13 0.529E+02   -.281E-05 0.169E-05 -.236E+00
   0.189E-05 -.402E-05 -.153E+03   -.412E-13 -.244E-13 0.153E+03   -.318E-05 0.431E-05 0.826E+00
 -----------------------------------------------------------------------------------------------
   0.181E-04 -.122E-04 -.670E-02   0.721E-15 0.484E-14 0.000E+00   -.207E-04 0.152E-04 -.102E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.157832
      1.42873      0.82488      2.33311        -0.000003     -0.000001      0.146746
      2.85746      1.64976      4.65822         0.000002      0.000001     -0.002898
      0.00000      0.00000      7.05544        -0.000001     -0.000001      0.013984
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000003     -0.016617


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97649927 eV

  energy  without entropy=      -10.97710641  energy(sigma->0) =      -10.97670165
 
 d Force = 0.9099558E-06[ 0.874E-06, 0.946E-06]  d Energy = 0.8193936E-05-0.728E-05
 d Force = 0.1470562E-01[ 0.147E-01, 0.147E-01]  d Ewald  = 0.1470562E-01-0.568E-11


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


    POTLOK:  cpu time      1.8773: real time      1.8887


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.984E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1079
 eigenvalue spectrum of G is  0.1079


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


    WAVPRE:  cpu time      0.0054: real time      0.0649
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0345: real time      0.0347
    POTLOK:  cpu time      1.8760: real time      1.8883
    EDDIAG:  cpu time    156.0416: real time    157.4280
    CHARGE:  cpu time      0.1545: real time      0.1560
 writing wavefunctions
     LOOP+:  cpu time   2007.8689: real time   2026.0087


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


    POTLOK:  cpu time      0.6445: real time      0.6504
    SETDIJ:  cpu time      1.2341: real time      1.2395
    TRIAL :  cpu time    155.8080: real time    157.1902
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1539: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time    157.8474: real time    159.2431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3633500E-03  (-0.1139780E-02)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020857 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.29661895
  -Hartree energ DENC   =      -500.64786007
  -exchange      EXHF   =        26.42099482
  -V(xc)+E(xc)   XCENC  =       -66.91440408
  PAW double counting   =     81913.87393469   -81833.10645089
  entropy T*S    EENTRO =         0.00058398
  eigenvalues    EBANDS =       -34.80894648
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97613391 eV

  energy without entropy =      -10.97671789  energy(sigma->0) =      -10.97632857
  exchange ACFDT corr.  =        -0.00167574  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2357: real time      1.2421
    TRIAL :  cpu time    155.8165: real time    157.2001
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    157.8543: real time    159.2513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2522852E-03  (-0.3315793E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020858 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.29661895
  -Hartree energ DENC   =      -500.65034110
  -exchange      EXHF   =        26.42117704
  -V(xc)+E(xc)   XCENC  =       -66.91436151
  PAW double counting   =     81912.73859002   -81831.97110313
  entropy T*S    EENTRO =         0.00058051
  eigenvalues    EBANDS =       -34.80698361
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97638620 eV

  energy without entropy =      -10.97696670  energy(sigma->0) =      -10.97657970
  exchange ACFDT corr.  =        -0.00165545  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6488
    SETDIJ:  cpu time      1.2347: real time      1.2403
    TRIAL :  cpu time    155.7654: real time    157.1455
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1543: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    157.8000: real time    159.1931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3016873E-04  (-0.2913266E-03)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0020862 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.29661895
  -Hartree energ DENC   =      -500.64131407
  -exchange      EXHF   =        26.42107428
  -V(xc)+E(xc)   XCENC  =       -66.91439393
  PAW double counting   =     81913.04866860   -81832.28118050
  entropy T*S    EENTRO =         0.00056069
  eigenvalues    EBANDS =       -34.81590334
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97641636 eV

  energy without entropy =      -10.97697705  energy(sigma->0) =      -10.97660326
  exchange ACFDT corr.  =        -0.00165740  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6486
    SETDIJ:  cpu time      1.2325: real time      1.2378
    TRIAL :  cpu time    155.1192: real time    156.4929
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.1537: real time    158.5404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5320169E-04  (-0.1798012E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0020863 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.29661895
  -Hartree energ DENC   =      -500.63447672
  -exchange      EXHF   =        26.42089512
  -V(xc)+E(xc)   XCENC  =       -66.91444293
  PAW double counting   =     81913.95320409   -81833.18572765
  entropy T*S    EENTRO =         0.00056576
  eigenvalues    EBANDS =       -34.82253426
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646957 eV

  energy without entropy =      -10.97703533  energy(sigma->0) =      -10.97665815
  exchange ACFDT corr.  =        -0.00166810  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2323: real time      1.2379
    TRIAL :  cpu time    155.6388: real time    157.0154
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    157.6723: real time    159.0616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1569922E-04  (-0.7356671E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0020862 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.29661895
  -Hartree energ DENC   =      -500.64016046
  -exchange      EXHF   =        26.42092364
  -V(xc)+E(xc)   XCENC  =       -66.91443328
  PAW double counting   =     81914.03182006   -81833.26433674
  entropy T*S    EENTRO =         0.00057847
  eigenvalues    EBANDS =       -34.81691635
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648527 eV

  energy without entropy =      -10.97706374  energy(sigma->0) =      -10.97667809
  exchange ACFDT corr.  =        -0.00166546  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6489
    SETDIJ:  cpu time      1.2339: real time      1.2393
    TRIAL :  cpu time    155.2260: real time    156.6026
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1557: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    157.2615: real time    158.6509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1076412E-04  (-0.7359035E-05)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0020862 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.29661895
  -Hartree energ DENC   =      -500.64655791
  -exchange      EXHF   =        26.42101427
  -V(xc)+E(xc)   XCENC  =       -66.91440728
  PAW double counting   =     81913.96497288   -81833.19747747
  entropy T*S    EENTRO =         0.00057660
  eigenvalues    EBANDS =       -34.81067109
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649603 eV

  energy without entropy =      -10.97707263  energy(sigma->0) =      -10.97668823
  exchange ACFDT corr.  =        -0.00165873  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2354: real time      1.2410
    TRIAL :  cpu time    155.5723: real time    156.9480
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1559: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    157.6098: real time    158.9983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6150731E-05  (-0.1860130E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0020861 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.29661895
  -Hartree energ DENC   =      -500.64500634
  -exchange      EXHF   =        26.42100224
  -V(xc)+E(xc)   XCENC  =       -66.91440972
  PAW double counting   =     81914.56095178   -81833.79345990
  entropy T*S    EENTRO =         0.00057000
  eigenvalues    EBANDS =       -34.81220894
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650218 eV

  energy without entropy =      -10.97707218  energy(sigma->0) =      -10.97669218
  exchange ACFDT corr.  =        -0.00165979  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2325: real time      1.2380
    TRIAL :  cpu time    155.5350: real time    156.9210
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time    155.8660: real time    157.2474
    CHARGE:  cpu time      0.1546: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time    313.4341: real time    316.2145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1947963E-05  (-0.2724060E-05)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0020859 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.29661895
  -Hartree energ DENC   =      -500.64127612
  -exchange      EXHF   =        26.42095965
  -V(xc)+E(xc)   XCENC  =       -66.91442219
  PAW double counting   =     81915.33507834   -81834.56760429
  entropy T*S    EENTRO =         0.00057076
  eigenvalues    EBANDS =       -34.81585701
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650413 eV

  energy without entropy =      -10.97707489  energy(sigma->0) =      -10.97669438
  exchange ACFDT corr.  =        -0.00166337  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0858


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4807       2 -70.3954       3 -70.3986       4 -70.4875
 
 
 
 E-fermi :   2.7636     XC(G=0):  -4.7909     alpha+bet : -8.1680

 Fermi energy:         2.7635632800

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3368      1.00000
      2     -10.0044      1.00000
      3      -8.0476      1.00000
      4      -5.2809      1.00000
      5      -1.9538      1.00000
      6       1.9528      1.00000
      7       4.4959     -0.00000
      8       6.5209     -0.00000
      9       6.6805     -0.00000
     10      10.8128      0.00000
     11      10.8543      0.00000
     12      15.5682      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0365      1.00000
      2      -9.7031      1.00000
      3      -7.7441      1.00000
      4      -4.9714      1.00000
      5      -1.6498      1.00000
      6       2.2545      1.00094
      7       4.7526     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9562      0.00000
     11      11.0691      0.00000
     12      11.9900      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0365      1.00000
      2      -9.7031      1.00000
      3      -7.7441      1.00000
      4      -4.9714      1.00000
      5      -1.6498      1.00000
      6       2.2545      1.00094
      7       4.7526     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9562      0.00000
     11      11.0691      0.00000
     12      11.9900      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0365      1.00000
      2      -9.7031      1.00000
      3      -7.7441      1.00000
      4      -4.9714      1.00000
      5      -1.6498      1.00000
      6       2.2545      1.00094
      7       4.7526     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9562      0.00000
     11      11.0691      0.00000
     12      11.9900      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1352      1.00000
      2      -8.7986      1.00000
      3      -6.8337      1.00000
      4      -4.0468      1.00000
      5      -0.7440      1.00000
      6       3.1069     -0.01782
      7       5.4884     -0.00000
      8       7.2265     -0.00000
      9       7.5756     -0.00000
     10       8.1021     -0.00000
     11       8.7780      0.00000
     12      10.4249      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1352      1.00000
      2      -8.7986      1.00000
      3      -6.8337      1.00000
      4      -4.0468      1.00000
      5      -0.7440      1.00000
      6       3.1069     -0.01782
      7       5.4884     -0.00000
      8       7.2265     -0.00000
      9       7.5756     -0.00000
     10       8.1021     -0.00000
     11       8.7780      0.00000
     12      10.4249      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1352      1.00000
      2      -8.7986      1.00000
      3      -6.8337      1.00000
      4      -4.0468      1.00000
      5      -0.7440      1.00000
      6       3.1069     -0.01782
      7       5.4884     -0.00000
      8       7.2265     -0.00000
      9       7.5756     -0.00000
     10       8.1021     -0.00000
     11       8.7780      0.00000
     12      10.4249      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6305      1.00000
      2      -7.2879      1.00000
      3      -5.3151      1.00000
      4      -2.5204      1.00000
      5       0.7165      1.00000
      6       3.2809     -0.00076
      7       4.5088     -0.00000
      8       5.0038     -0.00000
      9       6.4610     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       8.9559      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6305      1.00000
      2      -7.2879      1.00000
      3      -5.3151      1.00000
      4      -2.5204      1.00000
      5       0.7165      1.00000
      6       3.2809     -0.00076
      7       4.5088     -0.00000
      8       5.0038     -0.00000
      9       6.4610     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       8.9626      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6305      1.00000
      2      -7.2879      1.00000
      3      -5.3151      1.00000
      4      -2.5204      1.00000
      5       0.7165      1.00000
      6       3.2809     -0.00076
      7       4.5088     -0.00000
      8       5.0038     -0.00000
      9       6.4610     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       8.9608      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5167      1.00000
      2      -5.1667      1.00000
      3      -3.1992      1.00000
      4      -0.7585      1.00000
      5      -0.2220      1.00000
      6       1.0695      1.00000
      7       2.8585      0.14435
      8       3.0717     -0.02582
      9       5.5232     -0.00000
     10       6.4891     -0.00000
     11       8.2685      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5167      1.00000
      2      -5.1667      1.00000
      3      -3.1992      1.00000
      4      -0.7585      1.00000
      5      -0.2220      1.00000
      6       1.0695      1.00000
      7       2.8585      0.14436
      8       3.0717     -0.02582
      9       5.5232     -0.00000
     10       6.4891     -0.00000
     11       8.2685      0.00000
     12       8.6814      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5167      1.00000
      2      -5.1667      1.00000
      3      -3.1992      1.00000
      4      -0.7585      1.00000
      5      -0.2220      1.00000
      6       1.0695      1.00000
      7       2.8585      0.14435
      8       3.0717     -0.02582
      9       5.5232     -0.00000
     10       6.4891     -0.00000
     11       8.2685      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8073      1.00000
      2      -3.7771      1.00000
      3      -2.4959      1.00000
      4      -2.4431      1.00000
      5      -0.8084      1.00000
      6       0.0396      1.00000
      7       2.3560      1.00709
      8       2.6145      0.97419
      9       5.2587     -0.00000
     10       5.6511     -0.00000
     11       8.4142      0.00000
     12       8.9903      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8073      1.00000
      2      -3.7771      1.00000
      3      -2.4959      1.00000
      4      -2.4431      1.00000
      5      -0.8084      1.00000
      6       0.0396      1.00000
      7       2.3560      1.00709
      8       2.6145      0.97418
      9       5.2587     -0.00000
     10       5.6511     -0.00000
     11       8.4142      0.00000
     12       8.9903      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8073      1.00000
      2      -3.7771      1.00000
      3      -2.4959      1.00000
      4      -2.4431      1.00000
      5      -0.8084      1.00000
      6       0.0396      1.00000
      7       2.3560      1.00709
      8       2.6145      0.97419
      9       5.2587     -0.00000
     10       5.6511     -0.00000
     11       8.4142      0.00000
     12       8.9903      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4357      1.00000
      2      -9.1002      1.00000
      3      -7.1373      1.00000
      4      -4.3544      1.00000
      5      -1.0448      1.00000
      6       2.8330      0.22488
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9350      0.00000
     11       9.9713      0.00000
     12      10.8623      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4357      1.00000
      2      -9.1002      1.00000
      3      -7.1373      1.00000
      4      -4.3544      1.00000
      5      -1.0448      1.00000
      6       2.8330      0.22488
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9350      0.00000
     11       9.9713      0.00000
     12      10.8608      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4357      1.00000
      2      -9.1002      1.00000
      3      -7.1373      1.00000
      4      -4.3544      1.00000
      5      -1.0448      1.00000
      6       2.8330      0.22488
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9350      0.00000
     11       9.9713      0.00000
     12      10.8634      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2328      1.00000
      2      -7.8928      1.00000
      3      -5.9226      1.00000
      4      -3.1269      1.00000
      5       0.1490      1.00000
      6       3.8533     -0.00000
      7       5.6168     -0.00000
      8       6.4162     -0.00000
      9       6.9398     -0.00000
     10       8.0079     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2328      1.00000
      2      -7.8928      1.00000
      3      -5.9226      1.00000
      4      -3.1269      1.00000
      5       0.1490      1.00000
      6       3.8533     -0.00000
      7       5.6168     -0.00000
      8       6.4162     -0.00000
      9       6.9398     -0.00000
     10       8.0079     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2328      1.00000
      2      -7.8928      1.00000
      3      -5.9226      1.00000
      4      -3.1269      1.00000
      5       0.1490      1.00000
      6       3.8533     -0.00000
      7       5.6168     -0.00000
      8       6.4162     -0.00000
      9       6.9398     -0.00000
     10       8.0079     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2328      1.00000
      2      -7.8928      1.00000
      3      -5.9226      1.00000
      4      -3.1269      1.00000
      5       0.1490      1.00000
      6       3.8533     -0.00000
      7       5.6168     -0.00000
      8       6.4162     -0.00000
      9       6.9398     -0.00000
     10       8.0079     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2328      1.00000
      2      -7.8928      1.00000
      3      -5.9226      1.00000
      4      -3.1269      1.00000
      5       0.1490      1.00000
      6       3.8533     -0.00000
      7       5.6168     -0.00000
      8       6.4162     -0.00000
      9       6.9398     -0.00000
     10       8.0079     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2328      1.00000
      2      -7.8928      1.00000
      3      -5.9226      1.00000
      4      -3.1269      1.00000
      5       0.1490      1.00000
      6       3.8533     -0.00000
      7       5.6168     -0.00000
      8       6.4162     -0.00000
      9       6.9398     -0.00000
     10       8.0079     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4236      1.00000
      2      -6.0768      1.00000
      3      -4.1015      1.00000
      4      -1.3299      1.00000
      5       1.3691      1.00000
      6       2.1578      1.00008
      7       3.1388     -0.01173
      8       4.8931     -0.00000
      9       5.6094     -0.00000
     10       7.0888     -0.00000
     11       7.4585     -0.00000
     12       8.0174     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4236      1.00000
      2      -6.0768      1.00000
      3      -4.1015      1.00000
      4      -1.3299      1.00000
      5       1.3691      1.00000
      6       2.1578      1.00008
      7       3.1388     -0.01173
      8       4.8931     -0.00000
      9       5.6094     -0.00000
     10       7.0888     -0.00000
     11       7.4585     -0.00000
     12       8.0174     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4236      1.00000
      2      -6.0768      1.00000
      3      -4.1015      1.00000
      4      -1.3299      1.00000
      5       1.3691      1.00000
      6       2.1578      1.00008
      7       3.1388     -0.01173
      8       4.8931     -0.00000
      9       5.6094     -0.00000
     10       7.0888     -0.00000
     11       7.4585     -0.00000
     12       8.0174     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4236      1.00000
      2      -6.0768      1.00000
      3      -4.1015      1.00000
      4      -1.3299      1.00000
      5       1.3691      1.00000
      6       2.1578      1.00008
      7       3.1388     -0.01173
      8       4.8931     -0.00000
      9       5.6094     -0.00000
     10       7.0888     -0.00000
     11       7.4585     -0.00000
     12       8.0174     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4236      1.00000
      2      -6.0768      1.00000
      3      -4.1015      1.00000
      4      -1.3299      1.00000
      5       1.3691      1.00000
      6       2.1578      1.00008
      7       3.1388     -0.01173
      8       4.8931     -0.00000
      9       5.6094     -0.00000
     10       7.0888     -0.00000
     11       7.4585     -0.00000
     12       8.0174     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4236      1.00000
      2      -6.0768      1.00000
      3      -4.1015      1.00000
      4      -1.3299      1.00000
      5       1.3691      1.00000
      6       2.1578      1.00008
      7       3.1388     -0.01173
      8       4.8931     -0.00000
      9       5.6094     -0.00000
     10       7.0888     -0.00000
     11       7.4585     -0.00000
     12       8.0174     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0020      1.00000
      2      -3.6549      1.00000
      3      -1.9936      1.00000
      4      -1.7583      1.00000
      5      -0.6187      1.00000
      6       1.0838      1.00000
      7       1.7261      1.00000
      8       4.1089     -0.00000
      9       4.3476     -0.00000
     10       6.5858     -0.00000
     11       7.0446     -0.00000
     12       7.8133     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0020      1.00000
      2      -3.6549      1.00000
      3      -1.9936      1.00000
      4      -1.7583      1.00000
      5      -0.6187      1.00000
      6       1.0838      1.00000
      7       1.7261      1.00000
      8       4.1089     -0.00000
      9       4.3476     -0.00000
     10       6.5858     -0.00000
     11       7.0446     -0.00000
     12       7.8133     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0020      1.00000
      2      -3.6549      1.00000
      3      -1.9936      1.00000
      4      -1.7583      1.00000
      5      -0.6187      1.00000
      6       1.0838      1.00000
      7       1.7261      1.00000
      8       4.1089     -0.00000
      9       4.3476     -0.00000
     10       6.5858     -0.00000
     11       7.0446     -0.00000
     12       7.8133     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0020      1.00000
      2      -3.6549      1.00000
      3      -1.9936      1.00000
      4      -1.7583      1.00000
      5      -0.6187      1.00000
      6       1.0838      1.00000
      7       1.7261      1.00000
      8       4.1089     -0.00000
      9       4.3476     -0.00000
     10       6.5858     -0.00000
     11       7.0446     -0.00000
     12       7.8133     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0020      1.00000
      2      -3.6549      1.00000
      3      -1.9936      1.00000
      4      -1.7583      1.00000
      5      -0.6187      1.00000
      6       1.0838      1.00000
      7       1.7261      1.00000
      8       4.1089     -0.00000
      9       4.3476     -0.00000
     10       6.5858     -0.00000
     11       7.0446     -0.00000
     12       7.8133     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0020      1.00000
      2      -3.6549      1.00000
      3      -1.9936      1.00000
      4      -1.7583      1.00000
      5      -0.6187      1.00000
      6       1.0838      1.00000
      7       1.7261      1.00000
      8       4.1089     -0.00000
      9       4.3476     -0.00000
     10       6.5858     -0.00000
     11       7.0446     -0.00000
     12       7.8133     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7254      1.00000
      2      -6.3802      1.00000
      3      -4.4042      1.00000
      4      -1.6134      1.00000
      5       1.5659      1.00000
      6       4.0084     -0.00000
      7       4.2643     -0.00000
      8       5.2903     -0.00000
      9       5.5123     -0.00000
     10       5.9896     -0.00000
     11       7.0958     -0.00000
     12       7.3952     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7254      1.00000
      2      -6.3802      1.00000
      3      -4.4042      1.00000
      4      -1.6134      1.00000
      5       1.5659      1.00000
      6       4.0084     -0.00000
      7       4.2643     -0.00000
      8       5.2903     -0.00000
      9       5.5123     -0.00000
     10       5.9896     -0.00000
     11       7.0958     -0.00000
     12       7.3952     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7254      1.00000
      2      -6.3802      1.00000
      3      -4.4042      1.00000
      4      -1.6134      1.00000
      5       1.5659      1.00000
      6       4.0084     -0.00000
      7       4.2643     -0.00000
      8       5.2903     -0.00000
      9       5.5123     -0.00000
     10       5.9896     -0.00000
     11       7.0958     -0.00000
     12       7.3952     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6073      1.00000
      2      -4.2594      1.00000
      3      -2.2985      1.00000
      4       0.1101      1.00000
      5       0.6604      1.00000
      6       1.9034      1.00000
      7       3.1677     -0.00737
      8       3.6690     -0.00000
      9       4.0108     -0.00000
     10       4.8317     -0.00000
     11       6.3505     -0.00000
     12       6.8983     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6073      1.00000
      2      -4.2594      1.00000
      3      -2.2985      1.00000
      4       0.1101      1.00000
      5       0.6604      1.00000
      6       1.9034      1.00000
      7       3.1676     -0.00737
      8       3.6690     -0.00000
      9       4.0108     -0.00000
     10       4.8317     -0.00000
     11       6.3505     -0.00000
     12       6.8983     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6073      1.00000
      2      -4.2594      1.00000
      3      -2.2985      1.00000
      4       0.1101      1.00000
      5       0.6604      1.00000
      6       1.9034      1.00000
      7       3.1676     -0.00737
      8       3.6690     -0.00000
      9       4.0108     -0.00000
     10       4.8317     -0.00000
     11       6.3505     -0.00000
     12       6.8983     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6073      1.00000
      2      -4.2594      1.00000
      3      -2.2985      1.00000
      4       0.1101      1.00000
      5       0.6604      1.00000
      6       1.9034      1.00000
      7       3.1677     -0.00737
      8       3.6690     -0.00000
      9       4.0108     -0.00000
     10       4.8317     -0.00000
     11       6.3505     -0.00000
     12       6.8983     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6073      1.00000
      2      -4.2594      1.00000
      3      -2.2985      1.00000
      4       0.1101      1.00000
      5       0.6604      1.00000
      6       1.9034      1.00000
      7       3.1677     -0.00737
      8       3.6690     -0.00000
      9       4.0108     -0.00000
     10       4.8317     -0.00000
     11       6.3505     -0.00000
     12       6.8983     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6073      1.00000
      2      -4.2594      1.00000
      3      -2.2985      1.00000
      4       0.1101      1.00000
      5       0.6604      1.00000
      6       1.9034      1.00000
      7       3.1676     -0.00737
      8       3.6690     -0.00000
      9       4.0108     -0.00000
     10       4.8317     -0.00000
     11       6.3505     -0.00000
     12       6.8983     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9022      1.00000
      2      -2.8636      1.00000
      3      -1.5982      1.00000
      4      -1.5551      1.00000
      5       0.0512      1.00000
      6       0.9185      1.00000
      7       2.7064      0.72636
      8       2.9732     -0.02928
      9       3.8381     -0.00000
     10       4.7717     -0.00000
     11       6.1540     -0.00000
     12       6.4681     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9022      1.00000
      2      -2.8636      1.00000
      3      -1.5982      1.00000
      4      -1.5552      1.00000
      5       0.0512      1.00000
      6       0.9185      1.00000
      7       2.7064      0.72636
      8       2.9732     -0.02928
      9       3.8381     -0.00000
     10       4.7717     -0.00000
     11       6.1540     -0.00000
     12       6.4681     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9022      1.00000
      2      -2.8636      1.00000
      3      -1.5982      1.00000
      4      -1.5552      1.00000
      5       0.0512      1.00000
      6       0.9185      1.00000
      7       2.7064      0.72636
      8       2.9732     -0.02928
      9       3.8381     -0.00000
     10       4.7717     -0.00000
     11       6.1540     -0.00000
     12       6.4681     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1825      1.00000
      2      -1.8563      1.00000
      3      -0.2210      1.00000
      4      -0.1862      1.00000
      5      -0.0613      1.00000
      6       0.9796      1.00000
      7       1.2745      1.00000
      8       2.4500      1.02453
      9       3.6650     -0.00000
     10       3.8158     -0.00000
     11       5.9487     -0.00000
     12       6.1455     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1825      1.00000
      2      -1.8563      1.00000
      3      -0.2210      1.00000
      4      -0.1862      1.00000
      5      -0.0613      1.00000
      6       0.9796      1.00000
      7       1.2745      1.00000
      8       2.4500      1.02453
      9       3.6650     -0.00000
     10       3.8158     -0.00000
     11       5.9486     -0.00000
     12       6.1124     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1825      1.00000
      2      -1.8563      1.00000
      3      -0.2210      1.00000
      4      -0.1862      1.00000
      5      -0.0613      1.00000
      6       0.9796      1.00000
      7       1.2745      1.00000
      8       2.4500      1.02453
      9       3.6650     -0.00000
     10       3.8158     -0.00000
     11       5.9486     -0.00000
     12       6.1451     -0.00000
 Fermi energy:         2.7635632800

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3368      1.00000
      2     -10.0044      1.00000
      3      -8.0476      1.00000
      4      -5.2809      1.00000
      5      -1.9538      1.00000
      6       1.9528      1.00000
      7       4.4959     -0.00000
      8       6.5209     -0.00000
      9       6.6805     -0.00000
     10      10.8128      0.00000
     11      10.8543      0.00000
     12      15.5969      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0365      1.00000
      2      -9.7031      1.00000
      3      -7.7441      1.00000
      4      -4.9714      1.00000
      5      -1.6498      1.00000
      6       2.2545      1.00094
      7       4.7526     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9562      0.00000
     11      11.0691      0.00000
     12      11.9900      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0365      1.00000
      2      -9.7031      1.00000
      3      -7.7441      1.00000
      4      -4.9714      1.00000
      5      -1.6498      1.00000
      6       2.2545      1.00094
      7       4.7526     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9562      0.00000
     11      11.0691      0.00000
     12      11.9900      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0365      1.00000
      2      -9.7031      1.00000
      3      -7.7441      1.00000
      4      -4.9714      1.00000
      5      -1.6498      1.00000
      6       2.2545      1.00094
      7       4.7526     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9562      0.00000
     11      11.0691      0.00000
     12      11.9900      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1352      1.00000
      2      -8.7986      1.00000
      3      -6.8337      1.00000
      4      -4.0468      1.00000
      5      -0.7440      1.00000
      6       3.1069     -0.01782
      7       5.4884     -0.00000
      8       7.2265     -0.00000
      9       7.5756     -0.00000
     10       8.1021     -0.00000
     11       8.7780      0.00000
     12      10.4249      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1352      1.00000
      2      -8.7986      1.00000
      3      -6.8337      1.00000
      4      -4.0468      1.00000
      5      -0.7440      1.00000
      6       3.1069     -0.01782
      7       5.4884     -0.00000
      8       7.2265     -0.00000
      9       7.5756     -0.00000
     10       8.1021     -0.00000
     11       8.7780      0.00000
     12      10.4249      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1352      1.00000
      2      -8.7986      1.00000
      3      -6.8337      1.00000
      4      -4.0468      1.00000
      5      -0.7440      1.00000
      6       3.1069     -0.01782
      7       5.4884     -0.00000
      8       7.2265     -0.00000
      9       7.5756     -0.00000
     10       8.1021     -0.00000
     11       8.7780      0.00000
     12      10.4249      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6305      1.00000
      2      -7.2879      1.00000
      3      -5.3151      1.00000
      4      -2.5204      1.00000
      5       0.7165      1.00000
      6       3.2809     -0.00076
      7       4.5088     -0.00000
      8       5.0038     -0.00000
      9       6.4610     -0.00000
     10       6.9380     -0.00000
     11       8.6993      0.00000
     12       9.0316      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6305      1.00000
      2      -7.2879      1.00000
      3      -5.3151      1.00000
      4      -2.5204      1.00000
      5       0.7165      1.00000
      6       3.2809     -0.00076
      7       4.5088     -0.00000
      8       5.0038     -0.00000
      9       6.4610     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       9.0269      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6305      1.00000
      2      -7.2879      1.00000
      3      -5.3151      1.00000
      4      -2.5204      1.00000
      5       0.7165      1.00000
      6       3.2809     -0.00076
      7       4.5088     -0.00000
      8       5.0038     -0.00000
      9       6.4610     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       9.0048      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5167      1.00000
      2      -5.1667      1.00000
      3      -3.1992      1.00000
      4      -0.7585      1.00000
      5      -0.2220      1.00000
      6       1.0695      1.00000
      7       2.8585      0.14434
      8       3.0717     -0.02582
      9       5.5232     -0.00000
     10       6.4891     -0.00000
     11       8.2685      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5167      1.00000
      2      -5.1667      1.00000
      3      -3.1992      1.00000
      4      -0.7585      1.00000
      5      -0.2220      1.00000
      6       1.0695      1.00000
      7       2.8585      0.14436
      8       3.0717     -0.02582
      9       5.5232     -0.00000
     10       6.4891     -0.00000
     11       8.2685      0.00000
     12       8.6814      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5167      1.00000
      2      -5.1667      1.00000
      3      -3.1992      1.00000
      4      -0.7585      1.00000
      5      -0.2220      1.00000
      6       1.0695      1.00000
      7       2.8585      0.14435
      8       3.0717     -0.02582
      9       5.5232     -0.00000
     10       6.4891     -0.00000
     11       8.2685      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8073      1.00000
      2      -3.7771      1.00000
      3      -2.4959      1.00000
      4      -2.4431      1.00000
      5      -0.8084      1.00000
      6       0.0396      1.00000
      7       2.3560      1.00709
      8       2.6145      0.97419
      9       5.2587     -0.00000
     10       5.6511     -0.00000
     11       8.4142      0.00000
     12       8.9903      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8073      1.00000
      2      -3.7771      1.00000
      3      -2.4959      1.00000
      4      -2.4431      1.00000
      5      -0.8084      1.00000
      6       0.0396      1.00000
      7       2.3560      1.00709
      8       2.6145      0.97419
      9       5.2587     -0.00000
     10       5.6511     -0.00000
     11       8.4142      0.00000
     12       8.9903      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8073      1.00000
      2      -3.7771      1.00000
      3      -2.4959      1.00000
      4      -2.4431      1.00000
      5      -0.8084      1.00000
      6       0.0396      1.00000
      7       2.3560      1.00709
      8       2.6145      0.97419
      9       5.2587     -0.00000
     10       5.6511     -0.00000
     11       8.4142      0.00000
     12       8.9903      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4357      1.00000
      2      -9.1002      1.00000
      3      -7.1373      1.00000
      4      -4.3544      1.00000
      5      -1.0448      1.00000
      6       2.8330      0.22489
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9350      0.00000
     11       9.9713      0.00000
     12      10.8532      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4357      1.00000
      2      -9.1002      1.00000
      3      -7.1373      1.00000
      4      -4.3544      1.00000
      5      -1.0448      1.00000
      6       2.8330      0.22489
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9350      0.00000
     11       9.9713      0.00000
     12      10.8447      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4357      1.00000
      2      -9.1002      1.00000
      3      -7.1373      1.00000
      4      -4.3544      1.00000
      5      -1.0448      1.00000
      6       2.8330      0.22489
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9350      0.00000
     11       9.9713      0.00000
     12      10.8502      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2328      1.00000
      2      -7.8928      1.00000
      3      -5.9226      1.00000
      4      -3.1269      1.00000
      5       0.1490      1.00000
      6       3.8533     -0.00000
      7       5.6168     -0.00000
      8       6.4162     -0.00000
      9       6.9398     -0.00000
     10       8.0079     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2328      1.00000
      2      -7.8928      1.00000
      3      -5.9226      1.00000
      4      -3.1269      1.00000
      5       0.1490      1.00000
      6       3.8533     -0.00000
      7       5.6168     -0.00000
      8       6.4162     -0.00000
      9       6.9398     -0.00000
     10       8.0079     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2328      1.00000
      2      -7.8928      1.00000
      3      -5.9226      1.00000
      4      -3.1269      1.00000
      5       0.1490      1.00000
      6       3.8533     -0.00000
      7       5.6168     -0.00000
      8       6.4162     -0.00000
      9       6.9398     -0.00000
     10       8.0079     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2328      1.00000
      2      -7.8928      1.00000
      3      -5.9226      1.00000
      4      -3.1269      1.00000
      5       0.1490      1.00000
      6       3.8533     -0.00000
      7       5.6168     -0.00000
      8       6.4162     -0.00000
      9       6.9398     -0.00000
     10       8.0079     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2328      1.00000
      2      -7.8928      1.00000
      3      -5.9226      1.00000
      4      -3.1269      1.00000
      5       0.1490      1.00000
      6       3.8533     -0.00000
      7       5.6168     -0.00000
      8       6.4162     -0.00000
      9       6.9398     -0.00000
     10       8.0079     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2328      1.00000
      2      -7.8928      1.00000
      3      -5.9226      1.00000
      4      -3.1269      1.00000
      5       0.1490      1.00000
      6       3.8533     -0.00000
      7       5.6168     -0.00000
      8       6.4162     -0.00000
      9       6.9398     -0.00000
     10       8.0079     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4236      1.00000
      2      -6.0768      1.00000
      3      -4.1015      1.00000
      4      -1.3299      1.00000
      5       1.3691      1.00000
      6       2.1578      1.00008
      7       3.1388     -0.01173
      8       4.8931     -0.00000
      9       5.6094     -0.00000
     10       7.0888     -0.00000
     11       7.4585     -0.00000
     12       8.0174     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4236      1.00000
      2      -6.0768      1.00000
      3      -4.1015      1.00000
      4      -1.3299      1.00000
      5       1.3691      1.00000
      6       2.1578      1.00008
      7       3.1388     -0.01173
      8       4.8931     -0.00000
      9       5.6094     -0.00000
     10       7.0888     -0.00000
     11       7.4585     -0.00000
     12       8.0174     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4236      1.00000
      2      -6.0768      1.00000
      3      -4.1015      1.00000
      4      -1.3299      1.00000
      5       1.3691      1.00000
      6       2.1578      1.00008
      7       3.1388     -0.01173
      8       4.8931     -0.00000
      9       5.6094     -0.00000
     10       7.0888     -0.00000
     11       7.4585     -0.00000
     12       8.0174     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4236      1.00000
      2      -6.0768      1.00000
      3      -4.1015      1.00000
      4      -1.3299      1.00000
      5       1.3691      1.00000
      6       2.1578      1.00008
      7       3.1388     -0.01173
      8       4.8931     -0.00000
      9       5.6094     -0.00000
     10       7.0888     -0.00000
     11       7.4585     -0.00000
     12       8.0174     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4236      1.00000
      2      -6.0768      1.00000
      3      -4.1015      1.00000
      4      -1.3299      1.00000
      5       1.3691      1.00000
      6       2.1578      1.00008
      7       3.1388     -0.01173
      8       4.8931     -0.00000
      9       5.6094     -0.00000
     10       7.0888     -0.00000
     11       7.4585     -0.00000
     12       8.0174     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4236      1.00000
      2      -6.0768      1.00000
      3      -4.1015      1.00000
      4      -1.3299      1.00000
      5       1.3691      1.00000
      6       2.1578      1.00008
      7       3.1388     -0.01173
      8       4.8931     -0.00000
      9       5.6094     -0.00000
     10       7.0888     -0.00000
     11       7.4585     -0.00000
     12       8.0174     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0020      1.00000
      2      -3.6549      1.00000
      3      -1.9936      1.00000
      4      -1.7583      1.00000
      5      -0.6187      1.00000
      6       1.0838      1.00000
      7       1.7261      1.00000
      8       4.1089     -0.00000
      9       4.3476     -0.00000
     10       6.5858     -0.00000
     11       7.0446     -0.00000
     12       7.8133     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0020      1.00000
      2      -3.6549      1.00000
      3      -1.9936      1.00000
      4      -1.7583      1.00000
      5      -0.6187      1.00000
      6       1.0838      1.00000
      7       1.7261      1.00000
      8       4.1089     -0.00000
      9       4.3476     -0.00000
     10       6.5858     -0.00000
     11       7.0446     -0.00000
     12       7.8133     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0020      1.00000
      2      -3.6549      1.00000
      3      -1.9936      1.00000
      4      -1.7583      1.00000
      5      -0.6187      1.00000
      6       1.0838      1.00000
      7       1.7261      1.00000
      8       4.1089     -0.00000
      9       4.3476     -0.00000
     10       6.5858     -0.00000
     11       7.0446     -0.00000
     12       7.8133     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0020      1.00000
      2      -3.6549      1.00000
      3      -1.9936      1.00000
      4      -1.7583      1.00000
      5      -0.6187      1.00000
      6       1.0838      1.00000
      7       1.7261      1.00000
      8       4.1089     -0.00000
      9       4.3476     -0.00000
     10       6.5858     -0.00000
     11       7.0446     -0.00000
     12       7.8133     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0020      1.00000
      2      -3.6549      1.00000
      3      -1.9936      1.00000
      4      -1.7583      1.00000
      5      -0.6187      1.00000
      6       1.0838      1.00000
      7       1.7261      1.00000
      8       4.1089     -0.00000
      9       4.3476     -0.00000
     10       6.5858     -0.00000
     11       7.0446     -0.00000
     12       7.8133     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0020      1.00000
      2      -3.6549      1.00000
      3      -1.9936      1.00000
      4      -1.7583      1.00000
      5      -0.6187      1.00000
      6       1.0838      1.00000
      7       1.7261      1.00000
      8       4.1089     -0.00000
      9       4.3476     -0.00000
     10       6.5858     -0.00000
     11       7.0446     -0.00000
     12       7.8133     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7254      1.00000
      2      -6.3802      1.00000
      3      -4.4042      1.00000
      4      -1.6134      1.00000
      5       1.5659      1.00000
      6       4.0084     -0.00000
      7       4.2643     -0.00000
      8       5.2903     -0.00000
      9       5.5123     -0.00000
     10       5.9896     -0.00000
     11       7.0958     -0.00000
     12       7.3952     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7254      1.00000
      2      -6.3802      1.00000
      3      -4.4042      1.00000
      4      -1.6134      1.00000
      5       1.5659      1.00000
      6       4.0084     -0.00000
      7       4.2643     -0.00000
      8       5.2903     -0.00000
      9       5.5123     -0.00000
     10       5.9896     -0.00000
     11       7.0958     -0.00000
     12       7.3952     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7254      1.00000
      2      -6.3802      1.00000
      3      -4.4042      1.00000
      4      -1.6134      1.00000
      5       1.5659      1.00000
      6       4.0084     -0.00000
      7       4.2643     -0.00000
      8       5.2903     -0.00000
      9       5.5123     -0.00000
     10       5.9896     -0.00000
     11       7.0958     -0.00000
     12       7.3952     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6073      1.00000
      2      -4.2594      1.00000
      3      -2.2985      1.00000
      4       0.1101      1.00000
      5       0.6604      1.00000
      6       1.9034      1.00000
      7       3.1677     -0.00737
      8       3.6690     -0.00000
      9       4.0108     -0.00000
     10       4.8317     -0.00000
     11       6.3505     -0.00000
     12       6.8983     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6073      1.00000
      2      -4.2594      1.00000
      3      -2.2985      1.00000
      4       0.1101      1.00000
      5       0.6604      1.00000
      6       1.9034      1.00000
      7       3.1676     -0.00737
      8       3.6690     -0.00000
      9       4.0108     -0.00000
     10       4.8317     -0.00000
     11       6.3505     -0.00000
     12       6.8983     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6073      1.00000
      2      -4.2594      1.00000
      3      -2.2985      1.00000
      4       0.1101      1.00000
      5       0.6604      1.00000
      6       1.9034      1.00000
      7       3.1676     -0.00737
      8       3.6690     -0.00000
      9       4.0108     -0.00000
     10       4.8317     -0.00000
     11       6.3505     -0.00000
     12       6.8983     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6073      1.00000
      2      -4.2594      1.00000
      3      -2.2985      1.00000
      4       0.1101      1.00000
      5       0.6604      1.00000
      6       1.9034      1.00000
      7       3.1677     -0.00737
      8       3.6690     -0.00000
      9       4.0108     -0.00000
     10       4.8317     -0.00000
     11       6.3505     -0.00000
     12       6.8983     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6073      1.00000
      2      -4.2594      1.00000
      3      -2.2985      1.00000
      4       0.1101      1.00000
      5       0.6604      1.00000
      6       1.9034      1.00000
      7       3.1677     -0.00737
      8       3.6690     -0.00000
      9       4.0108     -0.00000
     10       4.8317     -0.00000
     11       6.3505     -0.00000
     12       6.8983     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6073      1.00000
      2      -4.2594      1.00000
      3      -2.2985      1.00000
      4       0.1101      1.00000
      5       0.6604      1.00000
      6       1.9034      1.00000
      7       3.1676     -0.00737
      8       3.6690     -0.00000
      9       4.0108     -0.00000
     10       4.8317     -0.00000
     11       6.3505     -0.00000
     12       6.8983     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9022      1.00000
      2      -2.8636      1.00000
      3      -1.5982      1.00000
      4      -1.5551      1.00000
      5       0.0512      1.00000
      6       0.9185      1.00000
      7       2.7064      0.72637
      8       2.9733     -0.02928
      9       3.8381     -0.00000
     10       4.7717     -0.00000
     11       6.1540     -0.00000
     12       6.4681     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9022      1.00000
      2      -2.8636      1.00000
      3      -1.5982      1.00000
      4      -1.5551      1.00000
      5       0.0512      1.00000
      6       0.9185      1.00000
      7       2.7064      0.72637
      8       2.9732     -0.02928
      9       3.8381     -0.00000
     10       4.7717     -0.00000
     11       6.1540     -0.00000
     12       6.4681     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9022      1.00000
      2      -2.8636      1.00000
      3      -1.5982      1.00000
      4      -1.5551      1.00000
      5       0.0512      1.00000
      6       0.9185      1.00000
      7       2.7064      0.72636
      8       2.9732     -0.02928
      9       3.8381     -0.00000
     10       4.7717     -0.00000
     11       6.1540     -0.00000
     12       6.4681     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1825      1.00000
      2      -1.8563      1.00000
      3      -0.2210      1.00000
      4      -0.1862      1.00000
      5      -0.0613      1.00000
      6       0.9796      1.00000
      7       1.2745      1.00000
      8       2.4500      1.02453
      9       3.6650     -0.00000
     10       3.8158     -0.00000
     11       5.9487     -0.00000
     12       6.1530     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1825      1.00000
      2      -1.8563      1.00000
      3      -0.2210      1.00000
      4      -0.1862      1.00000
      5      -0.0613      1.00000
      6       0.9796      1.00000
      7       1.2745      1.00000
      8       2.4500      1.02453
      9       3.6650     -0.00000
     10       3.8158     -0.00000
     11       5.9487     -0.00000
     12       6.1575     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1825      1.00000
      2      -1.8563      1.00000
      3      -0.2210      1.00000
      4      -0.1862      1.00000
      5      -0.0613      1.00000
      6       0.9796      1.00000
      7       1.2745      1.00000
      8       2.4500      1.02453
      9       3.6650     -0.00000
     10       3.8158     -0.00000
     11       5.9487     -0.00000
     12       6.1601     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.804  23.560   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.399 -62.168  -0.000  -0.126   0.000   0.000  -0.014  -0.000
-62.168  33.204   0.000   0.058  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099   0.000  -0.000  -0.325  -0.000   0.000
 -0.126   0.058   0.000   1.662   0.000  -0.000  -0.255  -0.000
  0.000  -0.000  -0.000   0.000   2.099   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  -0.255  -0.000   0.000   0.039   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      0.0014: real time      0.0014
    FORHF :  cpu time    114.3965: real time    115.3020
    FORNL :  cpu time      0.3462: real time      0.3512
    FORCOR:  cpu time      1.8841: real time      1.8952
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.589E-05 -.565E-05 0.155E+03   0.411E-13 0.247E-13 -.154E+03   -.585E-05 0.616E-05 -.112E+01
   0.172E-05 -.946E-06 0.509E+02   -.129E-12 -.761E-13 -.513E+02   -.506E-05 0.656E-06 0.525E+00
   0.210E-05 -.727E-06 -.526E+02   0.131E-12 0.805E-13 0.529E+02   -.170E-05 0.182E-05 -.239E+00
   0.196E-05 -.235E-05 -.153E+03   -.422E-13 -.242E-13 0.153E+03   -.322E-05 0.232E-05 0.826E+00
 -----------------------------------------------------------------------------------------------
   0.156E-04 -.832E-05 0.283E-01   0.721E-15 0.484E-14 0.284E-13   -.158E-04 0.109E-04 -.124E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000     -0.166041
      1.42873      0.82488      2.33311        -0.000002     -0.000001      0.155291
      2.85746      1.64976      4.65867         0.000001      0.000001      0.003945
      0.00000      0.00000      7.05590        -0.000000     -0.000000      0.006805
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000003      0.016135


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97650413 eV

  energy  without entropy=      -10.97707489  energy(sigma->0) =      -10.97669438
 
 d Force = 0.4995693E-05[ 0.491E-05, 0.508E-05]  d Energy = 0.4863119E-05 0.133E-06
 d Force = 0.9390501E-01[ 0.939E-01, 0.939E-01]  d Ewald  = 0.9390501E-01-0.443E-10


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


    POTLOK:  cpu time      1.8779: real time      1.8893


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.298E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0367
 eigenvalue spectrum of G is  0.0367


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


    WAVPRE:  cpu time      0.0054: real time      0.0538
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0345: real time      0.0346
    POTLOK:  cpu time      1.8776: real time      1.8895
    EDDIAG:  cpu time    155.9255: real time    157.2991
    CHARGE:  cpu time      0.1550: real time      0.1565
 writing wavefunctions
     LOOP+:  cpu time   1693.6584: real time   1708.7907


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


    POTLOK:  cpu time      0.6451: real time      0.6512
    SETDIJ:  cpu time      1.2341: real time      1.2396
    TRIAL :  cpu time    155.9370: real time    157.3127
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1550: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time    157.9782: real time    159.3678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3671392E-03  (-0.1147851E-02)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0020900 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.22346548
  -Hartree energ DENC   =      -500.60105659
  -exchange      EXHF   =        26.42080171
  -V(xc)+E(xc)   XCENC  =       -66.91447847
  PAW double counting   =     81914.48155250   -81833.71404241
  entropy T*S    EENTRO =         0.00053217
  eigenvalues    EBANDS =       -34.78239362
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97613504 eV

  energy without entropy =      -10.97666721  energy(sigma->0) =      -10.97631243
  exchange ACFDT corr.  =        -0.00165735  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2339: real time      1.2396
    TRIAL :  cpu time    156.0389: real time    157.4236
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1550: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    158.0730: real time    159.4708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2545896E-03  (-0.3275501E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020905 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.22346548
  -Hartree energ DENC   =      -500.56476570
  -exchange      EXHF   =        26.42036893
  -V(xc)+E(xc)   XCENC  =       -66.91460164
  PAW double counting   =     81916.31318656   -81835.54569278
  entropy T*S    EENTRO =         0.00052976
  eigenvalues    EBANDS =       -34.81831581
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97638963 eV

  energy without entropy =      -10.97691939  energy(sigma->0) =      -10.97656622
  exchange ACFDT corr.  =        -0.00168483  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6495
    SETDIJ:  cpu time      1.2348: real time      1.2403
    TRIAL :  cpu time    155.8673: real time    157.2434
    CORREC:  cpu time      0.0021: real time      0.0024
    CHARGE:  cpu time      0.1554: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    157.9038: real time    159.2930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2942541E-04  (-0.2940855E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020908 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.22346548
  -Hartree energ DENC   =      -500.55374267
  -exchange      EXHF   =        26.42029188
  -V(xc)+E(xc)   XCENC  =       -66.91462707
  PAW double counting   =     81916.22356709   -81835.45607583
  entropy T*S    EENTRO =         0.00055371
  eigenvalues    EBANDS =       -34.82926085
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97641906 eV

  energy without entropy =      -10.97697277  energy(sigma->0) =      -10.97660363
  exchange ACFDT corr.  =        -0.00168625  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2351: real time      1.2406
    TRIAL :  cpu time    155.9725: real time    157.3521
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1553: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    158.0090: real time    159.4012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5507149E-04  (-0.1622947E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020911 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.22346548
  -Hartree energ DENC   =      -500.56526315
  -exchange      EXHF   =        26.42043929
  -V(xc)+E(xc)   XCENC  =       -66.91458713
  PAW double counting   =     81915.07961061   -81834.31208551
  entropy T*S    EENTRO =         0.00055538
  eigenvalues    EBANDS =       -34.81804059
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647413 eV

  energy without entropy =      -10.97702951  energy(sigma->0) =      -10.97665925
  exchange ACFDT corr.  =        -0.00167352  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6489
    SETDIJ:  cpu time      1.2337: real time      1.2392
    TRIAL :  cpu time    155.5954: real time    156.9751
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1550: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    157.6298: real time    159.0226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1426756E-04  (-0.7512083E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020911 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.22346548
  -Hartree energ DENC   =      -500.57247578
  -exchange      EXHF   =        26.42045541
  -V(xc)+E(xc)   XCENC  =       -66.91457978
  PAW double counting   =     81915.22949168   -81834.46196465
  entropy T*S    EENTRO =         0.00054512
  eigenvalues    EBANDS =       -34.81086930
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648839 eV

  energy without entropy =      -10.97703351  energy(sigma->0) =      -10.97667010
  exchange ACFDT corr.  =        -0.00167272  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6488
    SETDIJ:  cpu time      1.2339: real time      1.2395
    TRIAL :  cpu time    155.1394: real time    156.5196
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1553: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    157.1746: real time    158.5674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137576E-04  (-0.7106824E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020909 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.22346548
  -Hartree energ DENC   =      -500.57117573
  -exchange      EXHF   =        26.42038623
  -V(xc)+E(xc)   XCENC  =       -66.91459653
  PAW double counting   =     81916.20032799   -81835.43282312
  entropy T*S    EENTRO =         0.00054535
  eigenvalues    EBANDS =       -34.81206237
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649977 eV

  energy without entropy =      -10.97704512  energy(sigma->0) =      -10.97668155
  exchange ACFDT corr.  =        -0.00167829  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6491
    SETDIJ:  cpu time      1.2369: real time      1.2423
    TRIAL :  cpu time    155.7451: real time    157.1250
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1556: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    157.7833: real time    159.1765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5964233E-05  (-0.1894927E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020907 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.22346548
  -Hartree energ DENC   =      -500.56946279
  -exchange      EXHF   =        26.42038334
  -V(xc)+E(xc)   XCENC  =       -66.91459745
  PAW double counting   =     81916.87726999   -81836.10977181
  entropy T*S    EENTRO =         0.00054973
  eigenvalues    EBANDS =       -34.81377099
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650573 eV

  energy without entropy =      -10.97705546  energy(sigma->0) =      -10.97668898
  exchange ACFDT corr.  =        -0.00167825  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6487
    SETDIJ:  cpu time      1.2368: real time      1.2425
    TRIAL :  cpu time    155.9964: real time    157.3832
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    155.5362: real time    156.9059
    CHARGE:  cpu time      0.1543: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    313.5695: real time    316.3390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2092624E-05  (-0.2600470E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020905 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.22346548
  -Hartree energ DENC   =      -500.56880623
  -exchange      EXHF   =        26.42039794
  -V(xc)+E(xc)   XCENC  =       -66.91459134
  PAW double counting   =     81917.26402948   -81836.49652052
  entropy T*S    EENTRO =         0.00054830
  eigenvalues    EBANDS =       -34.81447596
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650783 eV

  energy without entropy =      -10.97705613  energy(sigma->0) =      -10.97669059
  exchange ACFDT corr.  =        -0.00167597  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0939


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4567       2 -70.3842       3 -70.4101       4 -70.5114
 
 
 
 E-fermi :   2.7633     XC(G=0):  -4.7909     alpha+bet : -8.1680

 Fermi energy:         2.7633405707

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3350      1.00000
      2     -10.0056      1.00000
      3      -8.0482      1.00000
      4      -5.2810      1.00000
      5      -1.9539      1.00000
      6       1.9514      1.00000
      7       4.4959     -0.00000
      8       6.5208     -0.00000
      9       6.6806     -0.00000
     10      10.8128      0.00000
     11      10.8542      0.00000
     12      15.5702      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0347      1.00000
      2      -9.7042      1.00000
      3      -7.7448      1.00000
      4      -4.9716      1.00000
      5      -1.6499      1.00000
      6       2.2532      1.00093
      7       4.7527     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9563      0.00000
     11      11.0691      0.00000
     12      11.9917      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0347      1.00000
      2      -9.7042      1.00000
      3      -7.7448      1.00000
      4      -4.9716      1.00000
      5      -1.6499      1.00000
      6       2.2532      1.00093
      7       4.7527     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9563      0.00000
     11      11.0691      0.00000
     12      11.9917      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0347      1.00000
      2      -9.7042      1.00000
      3      -7.7448      1.00000
      4      -4.9716      1.00000
      5      -1.6499      1.00000
      6       2.2532      1.00093
      7       4.7527     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9563      0.00000
     11      11.0691      0.00000
     12      11.9917      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1333      1.00000
      2      -8.7997      1.00000
      3      -6.8343      1.00000
      4      -4.0469      1.00000
      5      -0.7441      1.00000
      6       3.1057     -0.01795
      7       5.4884     -0.00000
      8       7.2274     -0.00000
      9       7.5757     -0.00000
     10       8.1032     -0.00000
     11       8.7767      0.00000
     12      10.4242      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1333      1.00000
      2      -8.7997      1.00000
      3      -6.8343      1.00000
      4      -4.0469      1.00000
      5      -0.7441      1.00000
      6       3.1057     -0.01795
      7       5.4884     -0.00000
      8       7.2274     -0.00000
      9       7.5757     -0.00000
     10       8.1032     -0.00000
     11       8.7767      0.00000
     12      10.4242      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1333      1.00000
      2      -8.7997      1.00000
      3      -6.8343      1.00000
      4      -4.0469      1.00000
      5      -0.7441      1.00000
      6       3.1057     -0.01795
      7       5.4884     -0.00000
      8       7.2274     -0.00000
      9       7.5757     -0.00000
     10       8.1032     -0.00000
     11       8.7767      0.00000
     12      10.4242      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6286      1.00000
      2      -7.2890      1.00000
      3      -5.3157      1.00000
      4      -2.5205      1.00000
      5       0.7165      1.00000
      6       3.2825     -0.00076
      7       4.5084     -0.00000
      8       5.0023     -0.00000
      9       6.4605     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       8.9559      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6286      1.00000
      2      -7.2890      1.00000
      3      -5.3157      1.00000
      4      -2.5205      1.00000
      5       0.7165      1.00000
      6       3.2825     -0.00076
      7       4.5084     -0.00000
      8       5.0023     -0.00000
      9       6.4605     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       8.9622      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6286      1.00000
      2      -7.2890      1.00000
      3      -5.3157      1.00000
      4      -2.5205      1.00000
      5       0.7165      1.00000
      6       3.2825     -0.00076
      7       4.5084     -0.00000
      8       5.0023     -0.00000
      9       6.4605     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       8.9603      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5147      1.00000
      2      -5.1678      1.00000
      3      -3.1998      1.00000
      4      -0.7572      1.00000
      5      -0.2217      1.00000
      6       1.0687      1.00000
      7       2.8582      0.14374
      8       3.0713     -0.02576
      9       5.5230     -0.00000
     10       6.4882     -0.00000
     11       8.2686      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5147      1.00000
      2      -5.1678      1.00000
      3      -3.1998      1.00000
      4      -0.7572      1.00000
      5      -0.2217      1.00000
      6       1.0687      1.00000
      7       2.8582      0.14375
      8       3.0713     -0.02576
      9       5.5230     -0.00000
     10       6.4882     -0.00000
     11       8.2686      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5147      1.00000
      2      -5.1678      1.00000
      3      -3.1998      1.00000
      4      -0.7572      1.00000
      5      -0.2217      1.00000
      6       1.0687      1.00000
      7       2.8582      0.14374
      8       3.0713     -0.02576
      9       5.5230     -0.00000
     10       6.4882     -0.00000
     11       8.2686      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8052      1.00000
      2      -3.7752      1.00000
      3      -2.4947      1.00000
      4      -2.4466      1.00000
      5      -0.8091      1.00000
      6       0.0392      1.00000
      7       2.3560      1.00707
      8       2.6143      0.97461
      9       5.2586     -0.00000
     10       5.6512     -0.00000
     11       8.4133      0.00000
     12       8.9898      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8052      1.00000
      2      -3.7752      1.00000
      3      -2.4947      1.00000
      4      -2.4466      1.00000
      5      -0.8091      1.00000
      6       0.0392      1.00000
      7       2.3559      1.00707
      8       2.6143      0.97461
      9       5.2586     -0.00000
     10       5.6512     -0.00000
     11       8.4133      0.00000
     12       8.9898      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8052      1.00000
      2      -3.7752      1.00000
      3      -2.4947      1.00000
      4      -2.4466      1.00000
      5      -0.8091      1.00000
      6       0.0392      1.00000
      7       2.3560      1.00707
      8       2.6143      0.97461
      9       5.2586     -0.00000
     10       5.6512     -0.00000
     11       8.4133      0.00000
     12       8.9898      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4338      1.00000
      2      -9.1013      1.00000
      3      -7.1379      1.00000
      4      -4.3545      1.00000
      5      -1.0449      1.00000
      6       2.8317      0.22710
      7       5.2550     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9389      0.00000
     11       9.9714      0.00000
     12      10.8635      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4338      1.00000
      2      -9.1013      1.00000
      3      -7.1379      1.00000
      4      -4.3545      1.00000
      5      -1.0449      1.00000
      6       2.8317      0.22710
      7       5.2550     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9389      0.00000
     11       9.9714      0.00000
     12      10.8589      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4338      1.00000
      2      -9.1013      1.00000
      3      -7.1379      1.00000
      4      -4.3545      1.00000
      5      -1.0449      1.00000
      6       2.8317      0.22710
      7       5.2550     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9389      0.00000
     11       9.9714      0.00000
     12      10.8609      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2309      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1270      1.00000
      5       0.1490      1.00000
      6       3.8524     -0.00000
      7       5.6182     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0091     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2309      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1270      1.00000
      5       0.1490      1.00000
      6       3.8524     -0.00000
      7       5.6182     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0091     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2309      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1270      1.00000
      5       0.1490      1.00000
      6       3.8524     -0.00000
      7       5.6182     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0091     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2309      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1270      1.00000
      5       0.1490      1.00000
      6       3.8524     -0.00000
      7       5.6182     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0091     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2309      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1270      1.00000
      5       0.1490      1.00000
      6       3.8524     -0.00000
      7       5.6182     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0091     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2309      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1270      1.00000
      5       0.1490      1.00000
      6       3.8524     -0.00000
      7       5.6182     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0091     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4216      1.00000
      2      -6.0779      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3702      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01173
      8       4.8925     -0.00000
      9       5.6086     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4216      1.00000
      2      -6.0779      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3702      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01173
      8       4.8925     -0.00000
      9       5.6085     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4216      1.00000
      2      -6.0779      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3702      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01173
      8       4.8925     -0.00000
      9       5.6085     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4216      1.00000
      2      -6.0779      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3702      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01173
      8       4.8925     -0.00000
      9       5.6085     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4216      1.00000
      2      -6.0779      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3702      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01173
      8       4.8925     -0.00000
      9       5.6086     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4216      1.00000
      2      -6.0779      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3702      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01173
      8       4.8925     -0.00000
      9       5.6085     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.6560      1.00000
      3      -1.9910      1.00000
      4      -1.7595      1.00000
      5      -0.6198      1.00000
      6       1.0836      1.00000
      7       1.7257      1.00000
      8       4.1090     -0.00000
      9       4.3474     -0.00000
     10       6.5873     -0.00000
     11       7.0445     -0.00000
     12       7.8130     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.6560      1.00000
      3      -1.9910      1.00000
      4      -1.7595      1.00000
      5      -0.6198      1.00000
      6       1.0836      1.00000
      7       1.7257      1.00000
      8       4.1090     -0.00000
      9       4.3474     -0.00000
     10       6.5873     -0.00000
     11       7.0445     -0.00000
     12       7.8130     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.6560      1.00000
      3      -1.9910      1.00000
      4      -1.7595      1.00000
      5      -0.6198      1.00000
      6       1.0836      1.00000
      7       1.7257      1.00000
      8       4.1090     -0.00000
      9       4.3474     -0.00000
     10       6.5873     -0.00000
     11       7.0445     -0.00000
     12       7.8130     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.6560      1.00000
      3      -1.9910      1.00000
      4      -1.7595      1.00000
      5      -0.6198      1.00000
      6       1.0836      1.00000
      7       1.7257      1.00000
      8       4.1090     -0.00000
      9       4.3474     -0.00000
     10       6.5873     -0.00000
     11       7.0445     -0.00000
     12       7.8130     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.6560      1.00000
      3      -1.9910      1.00000
      4      -1.7595      1.00000
      5      -0.6198      1.00000
      6       1.0836      1.00000
      7       1.7257      1.00000
      8       4.1090     -0.00000
      9       4.3474     -0.00000
     10       6.5873     -0.00000
     11       7.0445     -0.00000
     12       7.8130     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.6560      1.00000
      3      -1.9910      1.00000
      4      -1.7595      1.00000
      5      -0.6198      1.00000
      6       1.0836      1.00000
      7       1.7257      1.00000
      8       4.1090     -0.00000
      9       4.3474     -0.00000
     10       6.5873     -0.00000
     11       7.0445     -0.00000
     12       7.8130     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7235      1.00000
      2      -6.3813      1.00000
      3      -4.4048      1.00000
      4      -1.6135      1.00000
      5       1.5659      1.00000
      6       4.0097     -0.00000
      7       4.2665     -0.00000
      8       5.2890     -0.00000
      9       5.5129     -0.00000
     10       5.9871     -0.00000
     11       7.0952     -0.00000
     12       7.3950     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7235      1.00000
      2      -6.3813      1.00000
      3      -4.4048      1.00000
      4      -1.6135      1.00000
      5       1.5659      1.00000
      6       4.0097     -0.00000
      7       4.2665     -0.00000
      8       5.2890     -0.00000
      9       5.5129     -0.00000
     10       5.9871     -0.00000
     11       7.0952     -0.00000
     12       7.3950     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7235      1.00000
      2      -6.3813      1.00000
      3      -4.4048      1.00000
      4      -1.6135      1.00000
      5       1.5659      1.00000
      6       4.0097     -0.00000
      7       4.2665     -0.00000
      8       5.2890     -0.00000
      9       5.5129     -0.00000
     10       5.9871     -0.00000
     11       7.0952     -0.00000
     12       7.3950     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1114      1.00000
      5       0.6608      1.00000
      6       1.9027      1.00000
      7       3.1694     -0.00731
      8       3.6679     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1114      1.00000
      5       0.6608      1.00000
      6       1.9027      1.00000
      7       3.1694     -0.00731
      8       3.6679     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1114      1.00000
      5       0.6608      1.00000
      6       1.9027      1.00000
      7       3.1694     -0.00731
      8       3.6679     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1114      1.00000
      5       0.6608      1.00000
      6       1.9027      1.00000
      7       3.1694     -0.00731
      8       3.6679     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1114      1.00000
      5       0.6608      1.00000
      6       1.9027      1.00000
      7       3.1694     -0.00731
      8       3.6679     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1114      1.00000
      5       0.6608      1.00000
      6       1.9027      1.00000
      7       3.1694     -0.00731
      8       3.6679     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9000      1.00000
      2      -2.8615      1.00000
      3      -1.5951      1.00000
      4      -1.5605      1.00000
      5       0.0505      1.00000
      6       0.9180      1.00000
      7       2.7090      0.72442
      8       2.9719     -0.02925
      9       3.8379     -0.00000
     10       4.7713     -0.00000
     11       6.1539     -0.00000
     12       6.4670     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9000      1.00000
      2      -2.8615      1.00000
      3      -1.5951      1.00000
      4      -1.5605      1.00000
      5       0.0505      1.00000
      6       0.9180      1.00000
      7       2.7090      0.72442
      8       2.9719     -0.02925
      9       3.8379     -0.00000
     10       4.7713     -0.00000
     11       6.1539     -0.00000
     12       6.4670     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9000      1.00000
      2      -2.8615      1.00000
      3      -1.5951      1.00000
      4      -1.5605      1.00000
      5       0.0505      1.00000
      6       0.9180      1.00000
      7       2.7090      0.72442
      8       2.9719     -0.02925
      9       3.8379     -0.00000
     10       4.7713     -0.00000
     11       6.1539     -0.00000
     12       6.4670     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1804      1.00000
      2      -1.8574      1.00000
      3      -0.2186      1.00000
      4      -0.1823      1.00000
      5      -0.0640      1.00000
      6       0.9780      1.00000
      7       1.2739      1.00000
      8       2.4496      1.02460
      9       3.6636     -0.00000
     10       3.8162     -0.00000
     11       5.9484     -0.00000
     12       6.1435     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1804      1.00000
      2      -1.8574      1.00000
      3      -0.2186      1.00000
      4      -0.1823      1.00000
      5      -0.0640      1.00000
      6       0.9780      1.00000
      7       1.2739      1.00000
      8       2.4496      1.02460
      9       3.6636     -0.00000
     10       3.8162     -0.00000
     11       5.9483     -0.00000
     12       6.1093     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1804      1.00000
      2      -1.8574      1.00000
      3      -0.2186      1.00000
      4      -0.1823      1.00000
      5      -0.0640      1.00000
      6       0.9780      1.00000
      7       1.2739      1.00000
      8       2.4496      1.02460
      9       3.6636     -0.00000
     10       3.8162     -0.00000
     11       5.9483     -0.00000
     12       6.1431     -0.00000
 Fermi energy:         2.7633405707

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3350      1.00000
      2     -10.0056      1.00000
      3      -8.0482      1.00000
      4      -5.2810      1.00000
      5      -1.9539      1.00000
      6       1.9514      1.00000
      7       4.4959     -0.00000
      8       6.5208     -0.00000
      9       6.6806     -0.00000
     10      10.8128      0.00000
     11      10.8542      0.00000
     12      15.5969      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0347      1.00000
      2      -9.7042      1.00000
      3      -7.7448      1.00000
      4      -4.9716      1.00000
      5      -1.6499      1.00000
      6       2.2532      1.00093
      7       4.7527     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9563      0.00000
     11      11.0691      0.00000
     12      11.9917      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0347      1.00000
      2      -9.7042      1.00000
      3      -7.7448      1.00000
      4      -4.9716      1.00000
      5      -1.6499      1.00000
      6       2.2532      1.00093
      7       4.7527     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9563      0.00000
     11      11.0691      0.00000
     12      11.9917      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0347      1.00000
      2      -9.7042      1.00000
      3      -7.7448      1.00000
      4      -4.9716      1.00000
      5      -1.6499      1.00000
      6       2.2532      1.00093
      7       4.7527     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9563      0.00000
     11      11.0691      0.00000
     12      11.9917      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1333      1.00000
      2      -8.7997      1.00000
      3      -6.8343      1.00000
      4      -4.0469      1.00000
      5      -0.7441      1.00000
      6       3.1057     -0.01795
      7       5.4884     -0.00000
      8       7.2274     -0.00000
      9       7.5757     -0.00000
     10       8.1032     -0.00000
     11       8.7767      0.00000
     12      10.4242      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1333      1.00000
      2      -8.7997      1.00000
      3      -6.8343      1.00000
      4      -4.0469      1.00000
      5      -0.7441      1.00000
      6       3.1057     -0.01795
      7       5.4884     -0.00000
      8       7.2274     -0.00000
      9       7.5757     -0.00000
     10       8.1032     -0.00000
     11       8.7767      0.00000
     12      10.4242      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1333      1.00000
      2      -8.7997      1.00000
      3      -6.8343      1.00000
      4      -4.0469      1.00000
      5      -0.7441      1.00000
      6       3.1057     -0.01795
      7       5.4884     -0.00000
      8       7.2274     -0.00000
      9       7.5757     -0.00000
     10       8.1032     -0.00000
     11       8.7767      0.00000
     12      10.4242      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6286      1.00000
      2      -7.2890      1.00000
      3      -5.3157      1.00000
      4      -2.5205      1.00000
      5       0.7165      1.00000
      6       3.2825     -0.00076
      7       4.5084     -0.00000
      8       5.0023     -0.00000
      9       6.4605     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       9.0291      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6286      1.00000
      2      -7.2890      1.00000
      3      -5.3157      1.00000
      4      -2.5205      1.00000
      5       0.7165      1.00000
      6       3.2825     -0.00076
      7       4.5084     -0.00000
      8       5.0023     -0.00000
      9       6.4605     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       9.0255      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6286      1.00000
      2      -7.2890      1.00000
      3      -5.3157      1.00000
      4      -2.5205      1.00000
      5       0.7165      1.00000
      6       3.2825     -0.00076
      7       4.5084     -0.00000
      8       5.0023     -0.00000
      9       6.4605     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       9.0037      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5147      1.00000
      2      -5.1678      1.00000
      3      -3.1998      1.00000
      4      -0.7572      1.00000
      5      -0.2217      1.00000
      6       1.0687      1.00000
      7       2.8582      0.14375
      8       3.0713     -0.02576
      9       5.5230     -0.00000
     10       6.4882     -0.00000
     11       8.2686      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5147      1.00000
      2      -5.1678      1.00000
      3      -3.1998      1.00000
      4      -0.7572      1.00000
      5      -0.2217      1.00000
      6       1.0687      1.00000
      7       2.8582      0.14374
      8       3.0713     -0.02576
      9       5.5230     -0.00000
     10       6.4882     -0.00000
     11       8.2686      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5147      1.00000
      2      -5.1678      1.00000
      3      -3.1998      1.00000
      4      -0.7572      1.00000
      5      -0.2217      1.00000
      6       1.0687      1.00000
      7       2.8582      0.14375
      8       3.0713     -0.02576
      9       5.5230     -0.00000
     10       6.4882     -0.00000
     11       8.2686      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8052      1.00000
      2      -3.7752      1.00000
      3      -2.4947      1.00000
      4      -2.4466      1.00000
      5      -0.8091      1.00000
      6       0.0392      1.00000
      7       2.3560      1.00707
      8       2.6143      0.97461
      9       5.2586     -0.00000
     10       5.6512     -0.00000
     11       8.4133      0.00000
     12       8.9898      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8052      1.00000
      2      -3.7752      1.00000
      3      -2.4947      1.00000
      4      -2.4466      1.00000
      5      -0.8091      1.00000
      6       0.0392      1.00000
      7       2.3560      1.00707
      8       2.6143      0.97461
      9       5.2586     -0.00000
     10       5.6512     -0.00000
     11       8.4133      0.00000
     12       8.9898      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8052      1.00000
      2      -3.7752      1.00000
      3      -2.4947      1.00000
      4      -2.4466      1.00000
      5      -0.8091      1.00000
      6       0.0392      1.00000
      7       2.3560      1.00707
      8       2.6143      0.97460
      9       5.2586     -0.00000
     10       5.6512     -0.00000
     11       8.4133      0.00000
     12       8.9898      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4338      1.00000
      2      -9.1013      1.00000
      3      -7.1379      1.00000
      4      -4.3545      1.00000
      5      -1.0449      1.00000
      6       2.8317      0.22711
      7       5.2550     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9389      0.00000
     11       9.9714      0.00000
     12      10.8526      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4338      1.00000
      2      -9.1013      1.00000
      3      -7.1379      1.00000
      4      -4.3545      1.00000
      5      -1.0449      1.00000
      6       2.8317      0.22711
      7       5.2550     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9389      0.00000
     11       9.9714      0.00000
     12      10.8461      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4338      1.00000
      2      -9.1013      1.00000
      3      -7.1379      1.00000
      4      -4.3545      1.00000
      5      -1.0449      1.00000
      6       2.8317      0.22711
      7       5.2550     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9389      0.00000
     11       9.9714      0.00000
     12      10.8499      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2309      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1270      1.00000
      5       0.1490      1.00000
      6       3.8524     -0.00000
      7       5.6182     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0091     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2309      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1270      1.00000
      5       0.1490      1.00000
      6       3.8524     -0.00000
      7       5.6182     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0091     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2309      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1270      1.00000
      5       0.1490      1.00000
      6       3.8524     -0.00000
      7       5.6182     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0091     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2309      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1270      1.00000
      5       0.1490      1.00000
      6       3.8524     -0.00000
      7       5.6182     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0091     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2309      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1270      1.00000
      5       0.1490      1.00000
      6       3.8524     -0.00000
      7       5.6182     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0091     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2309      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1270      1.00000
      5       0.1490      1.00000
      6       3.8524     -0.00000
      7       5.6182     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0091     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4216      1.00000
      2      -6.0779      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3702      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01173
      8       4.8925     -0.00000
      9       5.6085     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4216      1.00000
      2      -6.0779      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3702      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01173
      8       4.8925     -0.00000
      9       5.6085     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4216      1.00000
      2      -6.0779      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3702      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01173
      8       4.8925     -0.00000
      9       5.6085     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4216      1.00000
      2      -6.0779      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3702      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01173
      8       4.8925     -0.00000
      9       5.6085     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4216      1.00000
      2      -6.0779      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3702      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01173
      8       4.8925     -0.00000
      9       5.6085     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4216      1.00000
      2      -6.0779      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3702      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01173
      8       4.8925     -0.00000
      9       5.6085     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.6560      1.00000
      3      -1.9910      1.00000
      4      -1.7595      1.00000
      5      -0.6198      1.00000
      6       1.0836      1.00000
      7       1.7257      1.00000
      8       4.1090     -0.00000
      9       4.3474     -0.00000
     10       6.5873     -0.00000
     11       7.0445     -0.00000
     12       7.8130     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.6560      1.00000
      3      -1.9910      1.00000
      4      -1.7595      1.00000
      5      -0.6198      1.00000
      6       1.0836      1.00000
      7       1.7257      1.00000
      8       4.1090     -0.00000
      9       4.3474     -0.00000
     10       6.5873     -0.00000
     11       7.0445     -0.00000
     12       7.8130     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.6560      1.00000
      3      -1.9910      1.00000
      4      -1.7595      1.00000
      5      -0.6198      1.00000
      6       1.0836      1.00000
      7       1.7257      1.00000
      8       4.1090     -0.00000
      9       4.3474     -0.00000
     10       6.5873     -0.00000
     11       7.0445     -0.00000
     12       7.8130     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.6560      1.00000
      3      -1.9910      1.00000
      4      -1.7595      1.00000
      5      -0.6198      1.00000
      6       1.0836      1.00000
      7       1.7257      1.00000
      8       4.1090     -0.00000
      9       4.3474     -0.00000
     10       6.5873     -0.00000
     11       7.0445     -0.00000
     12       7.8130     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.6560      1.00000
      3      -1.9910      1.00000
      4      -1.7595      1.00000
      5      -0.6198      1.00000
      6       1.0836      1.00000
      7       1.7257      1.00000
      8       4.1090     -0.00000
      9       4.3474     -0.00000
     10       6.5873     -0.00000
     11       7.0445     -0.00000
     12       7.8130     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.6560      1.00000
      3      -1.9910      1.00000
      4      -1.7595      1.00000
      5      -0.6198      1.00000
      6       1.0836      1.00000
      7       1.7257      1.00000
      8       4.1090     -0.00000
      9       4.3474     -0.00000
     10       6.5873     -0.00000
     11       7.0445     -0.00000
     12       7.8130     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7235      1.00000
      2      -6.3813      1.00000
      3      -4.4048      1.00000
      4      -1.6135      1.00000
      5       1.5659      1.00000
      6       4.0097     -0.00000
      7       4.2665     -0.00000
      8       5.2890     -0.00000
      9       5.5129     -0.00000
     10       5.9871     -0.00000
     11       7.0952     -0.00000
     12       7.3950     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7235      1.00000
      2      -6.3813      1.00000
      3      -4.4048      1.00000
      4      -1.6135      1.00000
      5       1.5659      1.00000
      6       4.0097     -0.00000
      7       4.2665     -0.00000
      8       5.2890     -0.00000
      9       5.5129     -0.00000
     10       5.9871     -0.00000
     11       7.0952     -0.00000
     12       7.3950     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7235      1.00000
      2      -6.3813      1.00000
      3      -4.4048      1.00000
      4      -1.6135      1.00000
      5       1.5659      1.00000
      6       4.0097     -0.00000
      7       4.2665     -0.00000
      8       5.2890     -0.00000
      9       5.5129     -0.00000
     10       5.9871     -0.00000
     11       7.0952     -0.00000
     12       7.3950     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1114      1.00000
      5       0.6608      1.00000
      6       1.9027      1.00000
      7       3.1694     -0.00731
      8       3.6679     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1114      1.00000
      5       0.6608      1.00000
      6       1.9027      1.00000
      7       3.1694     -0.00731
      8       3.6679     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1114      1.00000
      5       0.6608      1.00000
      6       1.9027      1.00000
      7       3.1694     -0.00731
      8       3.6679     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1114      1.00000
      5       0.6608      1.00000
      6       1.9027      1.00000
      7       3.1694     -0.00731
      8       3.6679     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1114      1.00000
      5       0.6608      1.00000
      6       1.9027      1.00000
      7       3.1694     -0.00731
      8       3.6679     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6053      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1114      1.00000
      5       0.6608      1.00000
      6       1.9027      1.00000
      7       3.1694     -0.00731
      8       3.6679     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9000      1.00000
      2      -2.8615      1.00000
      3      -1.5951      1.00000
      4      -1.5605      1.00000
      5       0.0505      1.00000
      6       0.9180      1.00000
      7       2.7090      0.72442
      8       2.9719     -0.02925
      9       3.8379     -0.00000
     10       4.7713     -0.00000
     11       6.1539     -0.00000
     12       6.4670     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9000      1.00000
      2      -2.8615      1.00000
      3      -1.5951      1.00000
      4      -1.5605      1.00000
      5       0.0505      1.00000
      6       0.9180      1.00000
      7       2.7090      0.72442
      8       2.9719     -0.02925
      9       3.8379     -0.00000
     10       4.7713     -0.00000
     11       6.1539     -0.00000
     12       6.4670     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9000      1.00000
      2      -2.8615      1.00000
      3      -1.5951      1.00000
      4      -1.5605      1.00000
      5       0.0505      1.00000
      6       0.9180      1.00000
      7       2.7090      0.72442
      8       2.9719     -0.02925
      9       3.8379     -0.00000
     10       4.7713     -0.00000
     11       6.1539     -0.00000
     12       6.4670     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1804      1.00000
      2      -1.8574      1.00000
      3      -0.2186      1.00000
      4      -0.1823      1.00000
      5      -0.0640      1.00000
      6       0.9780      1.00000
      7       1.2739      1.00000
      8       2.4496      1.02460
      9       3.6636     -0.00000
     10       3.8162     -0.00000
     11       5.9484     -0.00000
     12       6.1518     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1804      1.00000
      2      -1.8574      1.00000
      3      -0.2186      1.00000
      4      -0.1823      1.00000
      5      -0.0640      1.00000
      6       0.9780      1.00000
      7       1.2739      1.00000
      8       2.4496      1.02460
      9       3.6636     -0.00000
     10       3.8162     -0.00000
     11       5.9484     -0.00000
     12       6.1567     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1804      1.00000
      2      -1.8574      1.00000
      3      -0.2186      1.00000
      4      -0.1823      1.00000
      5      -0.0640      1.00000
      6       0.9780      1.00000
      7       1.2739      1.00000
      8       2.4496      1.02460
      9       3.6636     -0.00000
     10       3.8162     -0.00000
     11       5.9483     -0.00000
     12       6.1598     -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
  8.085  13.803  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.803  23.557  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.803  23.557   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.404 -62.170  -0.000  -0.126   0.000   0.000  -0.014  -0.000
-62.170  33.205   0.000   0.058  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099  -0.000  -0.000  -0.326   0.000   0.000
 -0.126   0.058  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    114.7232: real time    115.6269
    FORNL :  cpu time      0.3474: real time      0.3525
    FORCOR:  cpu time      1.8861: real time      1.8971
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.127E-05 -.160E-05 0.155E+03   0.411E-13 0.247E-13 -.154E+03   -.151E-05 0.147E-05 -.112E+01
   -.317E-05 -.140E-06 0.509E+02   -.133E-12 -.761E-13 -.512E+02   0.223E-05 0.230E-06 0.527E+00
   -.170E-05 0.114E-05 -.526E+02   0.134E-12 0.791E-13 0.528E+02   0.131E-05 0.200E-06 -.241E+00
   0.156E-05 0.177E-06 -.153E+03   -.411E-13 -.229E-13 0.153E+03   -.118E-05 -.773E-06 0.827E+00
 -----------------------------------------------------------------------------------------------
   0.809E-06 0.116E-05 -.845E-02   0.721E-15 0.484E-14 0.000E+00   0.852E-06 0.113E-05 -.103E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.159361
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.149047
      2.85746      1.64976      4.65904        -0.000000      0.000001     -0.003873
      0.00000      0.00000      7.05625         0.000000     -0.000001      0.014187
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002     -0.018504


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97650783 eV

  energy  without entropy=      -10.97705613  energy(sigma->0) =      -10.97669059
 
 d Force = 0.3718205E-05[ 0.360E-05, 0.384E-05]  d Energy = 0.3699417E-05 0.188E-07
 d Force = 0.7315347E-01[ 0.732E-01, 0.732E-01]  d Ewald  = 0.7315347E-01-0.219E-10


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


    POTLOK:  cpu time      1.8801: real time      1.8916


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.104E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0440
 eigenvalue spectrum of G is  0.0440


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


    WAVPRE:  cpu time      0.0054: real time      0.0570
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0340
    POTLOK:  cpu time      1.8795: real time      1.8915
    EDDIAG:  cpu time    156.2108: real time    157.5851
    CHARGE:  cpu time      0.1547: real time      0.1562
 writing wavefunctions
     LOOP+:  cpu time   1695.7650: real time   1711.0010


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


    POTLOK:  cpu time      0.6435: real time      0.6493
    SETDIJ:  cpu time      1.2335: real time      1.2390
    TRIAL :  cpu time    155.8896: real time    157.2706
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    157.9295: real time    159.3239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3774670E-03  (-0.1173456E-02)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020886 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.25449202
  -Hartree energ DENC   =      -500.59569712
  -exchange      EXHF   =        26.42042943
  -V(xc)+E(xc)   XCENC  =       -66.91456525
  PAW double counting   =     81918.45582786   -81837.68834047
  entropy T*S    EENTRO =         0.00057449
  eigenvalues    EBANDS =       -34.81824215
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97612827 eV

  energy without entropy =      -10.97670276  energy(sigma->0) =      -10.97631977
  exchange ACFDT corr.  =        -0.00168437  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6490
    SETDIJ:  cpu time      1.2374: real time      1.2428
    TRIAL :  cpu time    155.6556: real time    157.0368
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1548: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    157.6935: real time    159.0875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2620701E-03  (-0.2723546E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020883 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.25449202
  -Hartree energ DENC   =      -500.60705356
  -exchange      EXHF   =        26.42070203
  -V(xc)+E(xc)   XCENC  =       -66.91449617
  PAW double counting   =     81917.39650925   -81836.62900550
  entropy T*S    EENTRO =         0.00057092
  eigenvalues    EBANDS =       -34.80754607
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97639034 eV

  energy without entropy =      -10.97696126  energy(sigma->0) =      -10.97658065
  exchange ACFDT corr.  =        -0.00166273  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6499
    SETDIJ:  cpu time      1.2356: real time      1.2411
    TRIAL :  cpu time    155.0984: real time    156.4700
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1545: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    157.1354: real time    158.5197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2501121E-04  (-0.3028592E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020884 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.25449202
  -Hartree energ DENC   =      -500.60327970
  -exchange      EXHF   =        26.42067526
  -V(xc)+E(xc)   XCENC  =       -66.91450614
  PAW double counting   =     81917.93591329   -81837.16840881
  entropy T*S    EENTRO =         0.00054808
  eigenvalues    EBANDS =       -34.81130534
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97641535 eV

  energy without entropy =      -10.97696343  energy(sigma->0) =      -10.97659804
  exchange ACFDT corr.  =        -0.00166460  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2360: real time      1.2422
    TRIAL :  cpu time    155.4375: real time    156.8145
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1557: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    157.4748: real time    158.8651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5848540E-04  (-0.1359333E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020882 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.25449202
  -Hartree energ DENC   =      -500.59501678
  -exchange      EXHF   =        26.42052126
  -V(xc)+E(xc)   XCENC  =       -66.91454790
  PAW double counting   =     81919.02087168   -81838.25338185
  entropy T*S    EENTRO =         0.00055010
  eigenvalues    EBANDS =       -34.81939351
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647383 eV

  energy without entropy =      -10.97702393  energy(sigma->0) =      -10.97665720
  exchange ACFDT corr.  =        -0.00167679  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6489
    SETDIJ:  cpu time      1.2367: real time      1.2428
    TRIAL :  cpu time    155.5283: real time    156.9062
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    157.5672: real time    158.9582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1219336E-04  (-0.7806563E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020878 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.25449202
  -Hartree energ DENC   =      -500.59725409
  -exchange      EXHF   =        26.42054683
  -V(xc)+E(xc)   XCENC  =       -66.91454142
  PAW double counting   =     81919.14181213   -81838.37432194
  entropy T*S    EENTRO =         0.00056188
  eigenvalues    EBANDS =       -34.81720282
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648603 eV

  energy without entropy =      -10.97704791  energy(sigma->0) =      -10.97667332
  exchange ACFDT corr.  =        -0.00167568  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6489
    SETDIJ:  cpu time      1.2370: real time      1.2425
    TRIAL :  cpu time    155.8179: real time    157.1927
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    157.8561: real time    159.2437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305641E-04  (-0.5541747E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020877 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.25449202
  -Hartree energ DENC   =      -500.60235210
  -exchange      EXHF   =        26.42063697
  -V(xc)+E(xc)   XCENC  =       -66.91451815
  PAW double counting   =     81918.86417106   -81838.09667628
  entropy T*S    EENTRO =         0.00056047
  eigenvalues    EBANDS =       -34.81224763
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649908 eV

  energy without entropy =      -10.97705955  energy(sigma->0) =      -10.97668591
  exchange ACFDT corr.  =        -0.00166934  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6494
    SETDIJ:  cpu time      1.2324: real time      1.2379
    TRIAL :  cpu time    155.8563: real time    157.2438
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1556: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    157.8905: real time    159.2910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4799571E-05  (-0.2019428E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020878 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.25449202
  -Hartree energ DENC   =      -500.60160401
  -exchange      EXHF   =        26.42063186
  -V(xc)+E(xc)   XCENC  =       -66.91451975
  PAW double counting   =     81918.99510802   -81838.22761431
  entropy T*S    EENTRO =         0.00055416
  eigenvalues    EBANDS =       -34.81299133
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650388 eV

  energy without entropy =      -10.97705804  energy(sigma->0) =      -10.97668860
  exchange ACFDT corr.  =        -0.00167007  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2345: real time      1.2403
    TRIAL :  cpu time    155.3939: real time    156.7656
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    155.5416: real time    156.9156
    CHARGE:  cpu time      0.1545: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    312.9714: real time    315.7307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2782428E-05  (-0.2047266E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020877 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.25449202
  -Hartree energ DENC   =      -500.59876066
  -exchange      EXHF   =        26.42059558
  -V(xc)+E(xc)   XCENC  =       -66.91453105
  PAW double counting   =     81919.27469477   -81838.50721199
  entropy T*S    EENTRO =         0.00055484
  eigenvalues    EBANDS =       -34.81576662
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650667 eV

  energy without entropy =      -10.97706151  energy(sigma->0) =      -10.97669161
  exchange ACFDT corr.  =        -0.00167343  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0001


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4805       2 -70.3953       3 -70.3990       4 -70.4879
 
 
 
 E-fermi :   2.7633     XC(G=0):  -4.7909     alpha+bet : -8.1680

 Fermi energy:         2.7632912115

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3366      1.00000
      2     -10.0046      1.00000
      3      -8.0475      1.00000
      4      -5.2812      1.00000
      5      -1.9540      1.00000
      6       1.9521      1.00000
      7       4.4959     -0.00000
      8       6.5209     -0.00000
      9       6.6806     -0.00000
     10      10.8127      0.00000
     11      10.8544      0.00000
     12      15.5683      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0363      1.00000
      2      -9.7033      1.00000
      3      -7.7441      1.00000
      4      -4.9718      1.00000
      5      -1.6500      1.00000
      6       2.2539      1.00093
      7       4.7526     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9562      0.00000
     11      11.0692      0.00000
     12      11.9902      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0363      1.00000
      2      -9.7033      1.00000
      3      -7.7441      1.00000
      4      -4.9718      1.00000
      5      -1.6500      1.00000
      6       2.2539      1.00093
      7       4.7526     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9562      0.00000
     11      11.0692      0.00000
     12      11.9902      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0363      1.00000
      2      -9.7033      1.00000
      3      -7.7441      1.00000
      4      -4.9718      1.00000
      5      -1.6500      1.00000
      6       2.2539      1.00093
      7       4.7526     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9562      0.00000
     11      11.0692      0.00000
     12      11.9902      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1349      1.00000
      2      -8.7987      1.00000
      3      -6.8337      1.00000
      4      -4.0471      1.00000
      5      -0.7442      1.00000
      6       3.1064     -0.01793
      7       5.4884     -0.00000
      8       7.2267     -0.00000
      9       7.5756     -0.00000
     10       8.1022     -0.00000
     11       8.7779      0.00000
     12      10.4249      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1349      1.00000
      2      -8.7987      1.00000
      3      -6.8337      1.00000
      4      -4.0471      1.00000
      5      -0.7442      1.00000
      6       3.1064     -0.01793
      7       5.4884     -0.00000
      8       7.2267     -0.00000
      9       7.5756     -0.00000
     10       8.1022     -0.00000
     11       8.7779      0.00000
     12      10.4249      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1349      1.00000
      2      -8.7987      1.00000
      3      -6.8337      1.00000
      4      -4.0471      1.00000
      5      -0.7442      1.00000
      6       3.1064     -0.01793
      7       5.4884     -0.00000
      8       7.2267     -0.00000
      9       7.5756     -0.00000
     10       8.1022     -0.00000
     11       8.7779      0.00000
     12      10.4249      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6302      1.00000
      2      -7.2881      1.00000
      3      -5.3150      1.00000
      4      -2.5207      1.00000
      5       0.7164      1.00000
      6       3.2811     -0.00076
      7       4.5086     -0.00000
      8       5.0035     -0.00000
      9       6.4611     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       8.9556      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6302      1.00000
      2      -7.2881      1.00000
      3      -5.3150      1.00000
      4      -2.5207      1.00000
      5       0.7164      1.00000
      6       3.2811     -0.00076
      7       4.5086     -0.00000
      8       5.0035     -0.00000
      9       6.4611     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       8.9611      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6302      1.00000
      2      -7.2881      1.00000
      3      -5.3150      1.00000
      4      -2.5207      1.00000
      5       0.7164      1.00000
      6       3.2811     -0.00076
      7       4.5086     -0.00000
      8       5.0035     -0.00000
      9       6.4611     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       8.9596      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5164      1.00000
      2      -5.1668      1.00000
      3      -3.1991      1.00000
      4      -0.7585      1.00000
      5      -0.2220      1.00000
      6       1.0694      1.00000
      7       2.8585      0.14374
      8       3.0717     -0.02579
      9       5.5229     -0.00000
     10       6.4887     -0.00000
     11       8.2685      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5164      1.00000
      2      -5.1668      1.00000
      3      -3.1991      1.00000
      4      -0.7585      1.00000
      5      -0.2220      1.00000
      6       1.0694      1.00000
      7       2.8585      0.14375
      8       3.0717     -0.02579
      9       5.5229     -0.00000
     10       6.4887     -0.00000
     11       8.2685      0.00000
     12       8.6814      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5164      1.00000
      2      -5.1668      1.00000
      3      -3.1991      1.00000
      4      -0.7585      1.00000
      5      -0.2220      1.00000
      6       1.0694      1.00000
      7       2.8585      0.14373
      8       3.0717     -0.02579
      9       5.5229     -0.00000
     10       6.4887     -0.00000
     11       8.2685      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8071      1.00000
      2      -3.7768      1.00000
      3      -2.4960      1.00000
      4      -2.4432      1.00000
      5      -0.8083      1.00000
      6       0.0397      1.00000
      7       2.3558      1.00709
      8       2.6142      0.97449
      9       5.2587     -0.00000
     10       5.6510     -0.00000
     11       8.4138      0.00000
     12       8.9901      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8071      1.00000
      2      -3.7768      1.00000
      3      -2.4960      1.00000
      4      -2.4432      1.00000
      5      -0.8083      1.00000
      6       0.0397      1.00000
      7       2.3558      1.00709
      8       2.6142      0.97448
      9       5.2587     -0.00000
     10       5.6510     -0.00000
     11       8.4138      0.00000
     12       8.9901      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8071      1.00000
      2      -3.7768      1.00000
      3      -2.4960      1.00000
      4      -2.4432      1.00000
      5      -0.8083      1.00000
      6       0.0397      1.00000
      7       2.3558      1.00709
      8       2.6142      0.97449
      9       5.2587     -0.00000
     10       5.6510     -0.00000
     11       8.4138      0.00000
     12       8.9901      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4354      1.00000
      2      -9.1004      1.00000
      3      -7.1372      1.00000
      4      -4.3547      1.00000
      5      -1.0450      1.00000
      6       2.8324      0.22672
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9353      0.00000
     11       9.9716      0.00000
     12      10.8607      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4354      1.00000
      2      -9.1004      1.00000
      3      -7.1372      1.00000
      4      -4.3547      1.00000
      5      -1.0450      1.00000
      6       2.8324      0.22672
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9353      0.00000
     11       9.9716      0.00000
     12      10.8593      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4354      1.00000
      2      -9.1004      1.00000
      3      -7.1372      1.00000
      4      -4.3547      1.00000
      5      -1.0450      1.00000
      6       2.8324      0.22672
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9353      0.00000
     11       9.9716      0.00000
     12      10.8617      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2325      1.00000
      2      -7.8929      1.00000
      3      -5.9226      1.00000
      4      -3.1272      1.00000
      5       0.1489      1.00000
      6       3.8529     -0.00000
      7       5.6169     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0081     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2325      1.00000
      2      -7.8929      1.00000
      3      -5.9226      1.00000
      4      -3.1272      1.00000
      5       0.1489      1.00000
      6       3.8529     -0.00000
      7       5.6169     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0081     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2325      1.00000
      2      -7.8929      1.00000
      3      -5.9226      1.00000
      4      -3.1272      1.00000
      5       0.1489      1.00000
      6       3.8529     -0.00000
      7       5.6169     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0081     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2325      1.00000
      2      -7.8929      1.00000
      3      -5.9226      1.00000
      4      -3.1272      1.00000
      5       0.1489      1.00000
      6       3.8529     -0.00000
      7       5.6169     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0081     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2325      1.00000
      2      -7.8929      1.00000
      3      -5.9226      1.00000
      4      -3.1272      1.00000
      5       0.1489      1.00000
      6       3.8529     -0.00000
      7       5.6169     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0081     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2325      1.00000
      2      -7.8929      1.00000
      3      -5.9226      1.00000
      4      -3.1272      1.00000
      5       0.1489      1.00000
      6       3.8529     -0.00000
      7       5.6169     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0081     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4233      1.00000
      2      -6.0769      1.00000
      3      -4.1014      1.00000
      4      -1.3302      1.00000
      5       1.3693      1.00000
      6       2.1578      1.00008
      7       3.1387     -0.01172
      8       4.8932     -0.00000
      9       5.6091     -0.00000
     10       7.0889     -0.00000
     11       7.4584     -0.00000
     12       8.0175     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4233      1.00000
      2      -6.0769      1.00000
      3      -4.1014      1.00000
      4      -1.3302      1.00000
      5       1.3693      1.00000
      6       2.1578      1.00008
      7       3.1387     -0.01172
      8       4.8932     -0.00000
      9       5.6091     -0.00000
     10       7.0889     -0.00000
     11       7.4584     -0.00000
     12       8.0175     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4233      1.00000
      2      -6.0769      1.00000
      3      -4.1014      1.00000
      4      -1.3302      1.00000
      5       1.3693      1.00000
      6       2.1578      1.00008
      7       3.1387     -0.01172
      8       4.8932     -0.00000
      9       5.6091     -0.00000
     10       7.0889     -0.00000
     11       7.4584     -0.00000
     12       8.0175     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4233      1.00000
      2      -6.0769      1.00000
      3      -4.1014      1.00000
      4      -1.3302      1.00000
      5       1.3693      1.00000
      6       2.1578      1.00008
      7       3.1387     -0.01172
      8       4.8932     -0.00000
      9       5.6091     -0.00000
     10       7.0889     -0.00000
     11       7.4584     -0.00000
     12       8.0175     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4233      1.00000
      2      -6.0769      1.00000
      3      -4.1014      1.00000
      4      -1.3302      1.00000
      5       1.3693      1.00000
      6       2.1578      1.00008
      7       3.1387     -0.01172
      8       4.8932     -0.00000
      9       5.6091     -0.00000
     10       7.0889     -0.00000
     11       7.4584     -0.00000
     12       8.0175     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4233      1.00000
      2      -6.0769      1.00000
      3      -4.1014      1.00000
      4      -1.3302      1.00000
      5       1.3693      1.00000
      6       2.1578      1.00008
      7       3.1387     -0.01172
      8       4.8932     -0.00000
      9       5.6091     -0.00000
     10       7.0889     -0.00000
     11       7.4584     -0.00000
     12       8.0175     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6551      1.00000
      3      -1.9932      1.00000
      4      -1.7582      1.00000
      5      -0.6188      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1087     -0.00000
      9       4.3474     -0.00000
     10       6.5861     -0.00000
     11       7.0444     -0.00000
     12       7.8131     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6551      1.00000
      3      -1.9932      1.00000
      4      -1.7582      1.00000
      5      -0.6188      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1087     -0.00000
      9       4.3474     -0.00000
     10       6.5861     -0.00000
     11       7.0444     -0.00000
     12       7.8131     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6551      1.00000
      3      -1.9932      1.00000
      4      -1.7582      1.00000
      5      -0.6188      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1087     -0.00000
      9       4.3474     -0.00000
     10       6.5861     -0.00000
     11       7.0444     -0.00000
     12       7.8131     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6551      1.00000
      3      -1.9932      1.00000
      4      -1.7582      1.00000
      5      -0.6188      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1087     -0.00000
      9       4.3474     -0.00000
     10       6.5861     -0.00000
     11       7.0444     -0.00000
     12       7.8131     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6551      1.00000
      3      -1.9932      1.00000
      4      -1.7582      1.00000
      5      -0.6188      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1087     -0.00000
      9       4.3474     -0.00000
     10       6.5861     -0.00000
     11       7.0444     -0.00000
     12       7.8131     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6551      1.00000
      3      -1.9932      1.00000
      4      -1.7582      1.00000
      5      -0.6188      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1087     -0.00000
      9       4.3474     -0.00000
     10       6.5861     -0.00000
     11       7.0444     -0.00000
     12       7.8131     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7251      1.00000
      2      -6.3803      1.00000
      3      -4.4041      1.00000
      4      -1.6137      1.00000
      5       1.5658      1.00000
      6       4.0086     -0.00000
      7       4.2646     -0.00000
      8       5.2901     -0.00000
      9       5.5122     -0.00000
     10       5.9893     -0.00000
     11       7.0959     -0.00000
     12       7.3952     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7251      1.00000
      2      -6.3803      1.00000
      3      -4.4041      1.00000
      4      -1.6137      1.00000
      5       1.5658      1.00000
      6       4.0086     -0.00000
      7       4.2646     -0.00000
      8       5.2901     -0.00000
      9       5.5122     -0.00000
     10       5.9893     -0.00000
     11       7.0959     -0.00000
     12       7.3952     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7251      1.00000
      2      -6.3803      1.00000
      3      -4.4041      1.00000
      4      -1.6137      1.00000
      5       1.5658      1.00000
      6       4.0086     -0.00000
      7       4.2646     -0.00000
      8       5.2901     -0.00000
      9       5.5122     -0.00000
     10       5.9893     -0.00000
     11       7.0959     -0.00000
     12       7.3952     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6070      1.00000
      2      -4.2595      1.00000
      3      -2.2984      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1678     -0.00733
      8       3.6691     -0.00000
      9       4.0108     -0.00000
     10       4.8316     -0.00000
     11       6.3504     -0.00000
     12       6.8983     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6070      1.00000
      2      -4.2595      1.00000
      3      -2.2984      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1678     -0.00733
      8       3.6691     -0.00000
      9       4.0108     -0.00000
     10       4.8316     -0.00000
     11       6.3504     -0.00000
     12       6.8983     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6070      1.00000
      2      -4.2595      1.00000
      3      -2.2984      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1678     -0.00733
      8       3.6691     -0.00000
      9       4.0108     -0.00000
     10       4.8316     -0.00000
     11       6.3504     -0.00000
     12       6.8983     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6070      1.00000
      2      -4.2595      1.00000
      3      -2.2984      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1678     -0.00733
      8       3.6691     -0.00000
      9       4.0108     -0.00000
     10       4.8316     -0.00000
     11       6.3504     -0.00000
     12       6.8983     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6070      1.00000
      2      -4.2595      1.00000
      3      -2.2984      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1678     -0.00733
      8       3.6691     -0.00000
      9       4.0108     -0.00000
     10       4.8316     -0.00000
     11       6.3504     -0.00000
     12       6.8983     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6070      1.00000
      2      -4.2595      1.00000
      3      -2.2984      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1678     -0.00733
      8       3.6691     -0.00000
      9       4.0108     -0.00000
     10       4.8316     -0.00000
     11       6.3504     -0.00000
     12       6.8983     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9019      1.00000
      2      -2.8632      1.00000
      3      -1.5982      1.00000
      4      -1.5553      1.00000
      5       0.0513      1.00000
      6       0.9185      1.00000
      7       2.7066      0.72492
      8       2.9730     -0.02928
      9       3.8379     -0.00000
     10       4.7716     -0.00000
     11       6.1539     -0.00000
     12       6.4682     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9019      1.00000
      2      -2.8632      1.00000
      3      -1.5982      1.00000
      4      -1.5553      1.00000
      5       0.0513      1.00000
      6       0.9185      1.00000
      7       2.7066      0.72492
      8       2.9730     -0.02928
      9       3.8379     -0.00000
     10       4.7716     -0.00000
     11       6.1539     -0.00000
     12       6.4682     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9019      1.00000
      2      -2.8632      1.00000
      3      -1.5982      1.00000
      4      -1.5553      1.00000
      5       0.0513      1.00000
      6       0.9185      1.00000
      7       2.7066      0.72492
      8       2.9730     -0.02928
      9       3.8379     -0.00000
     10       4.7716     -0.00000
     11       6.1539     -0.00000
     12       6.4682     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1821      1.00000
      2      -1.8564      1.00000
      3      -0.2206      1.00000
      4      -0.1858      1.00000
      5      -0.0613      1.00000
      6       0.9795      1.00000
      7       1.2744      1.00000
      8       2.4501      1.02458
      9       3.6648     -0.00000
     10       3.8159     -0.00000
     11       5.9485     -0.00000
     12       6.1424     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1821      1.00000
      2      -1.8564      1.00000
      3      -0.2206      1.00000
      4      -0.1858      1.00000
      5      -0.0613      1.00000
      6       0.9795      1.00000
      7       1.2744      1.00000
      8       2.4501      1.02458
      9       3.6648     -0.00000
     10       3.8159     -0.00000
     11       5.9484     -0.00000
     12       6.1070     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1821      1.00000
      2      -1.8564      1.00000
      3      -0.2206      1.00000
      4      -0.1858      1.00000
      5      -0.0613      1.00000
      6       0.9795      1.00000
      7       1.2744      1.00000
      8       2.4501      1.02458
      9       3.6648     -0.00000
     10       3.8159     -0.00000
     11       5.9484     -0.00000
     12       6.1419     -0.00000
 Fermi energy:         2.7632912115

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3366      1.00000
      2     -10.0046      1.00000
      3      -8.0475      1.00000
      4      -5.2812      1.00000
      5      -1.9540      1.00000
      6       1.9521      1.00000
      7       4.4959     -0.00000
      8       6.5209     -0.00000
      9       6.6806     -0.00000
     10      10.8127      0.00000
     11      10.8544      0.00000
     12      15.5969      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0363      1.00000
      2      -9.7033      1.00000
      3      -7.7441      1.00000
      4      -4.9718      1.00000
      5      -1.6500      1.00000
      6       2.2539      1.00093
      7       4.7526     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9562      0.00000
     11      11.0692      0.00000
     12      11.9902      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0363      1.00000
      2      -9.7033      1.00000
      3      -7.7441      1.00000
      4      -4.9718      1.00000
      5      -1.6500      1.00000
      6       2.2539      1.00093
      7       4.7526     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9562      0.00000
     11      11.0692      0.00000
     12      11.9902      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0363      1.00000
      2      -9.7033      1.00000
      3      -7.7441      1.00000
      4      -4.9718      1.00000
      5      -1.6500      1.00000
      6       2.2539      1.00093
      7       4.7526     -0.00000
      8       6.7704     -0.00000
      9       6.9246     -0.00000
     10      10.9562      0.00000
     11      11.0692      0.00000
     12      11.9902      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1349      1.00000
      2      -8.7987      1.00000
      3      -6.8337      1.00000
      4      -4.0471      1.00000
      5      -0.7442      1.00000
      6       3.1064     -0.01793
      7       5.4884     -0.00000
      8       7.2267     -0.00000
      9       7.5756     -0.00000
     10       8.1022     -0.00000
     11       8.7779      0.00000
     12      10.4249      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1349      1.00000
      2      -8.7987      1.00000
      3      -6.8337      1.00000
      4      -4.0471      1.00000
      5      -0.7442      1.00000
      6       3.1064     -0.01793
      7       5.4884     -0.00000
      8       7.2267     -0.00000
      9       7.5756     -0.00000
     10       8.1022     -0.00000
     11       8.7779      0.00000
     12      10.4249      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1349      1.00000
      2      -8.7987      1.00000
      3      -6.8337      1.00000
      4      -4.0471      1.00000
      5      -0.7442      1.00000
      6       3.1064     -0.01793
      7       5.4884     -0.00000
      8       7.2267     -0.00000
      9       7.5756     -0.00000
     10       8.1022     -0.00000
     11       8.7779      0.00000
     12      10.4249      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6302      1.00000
      2      -7.2881      1.00000
      3      -5.3150      1.00000
      4      -2.5207      1.00000
      5       0.7164      1.00000
      6       3.2811     -0.00076
      7       4.5086     -0.00000
      8       5.0035     -0.00000
      9       6.4611     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       9.0281      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6302      1.00000
      2      -7.2881      1.00000
      3      -5.3150      1.00000
      4      -2.5207      1.00000
      5       0.7164      1.00000
      6       3.2811     -0.00076
      7       4.5086     -0.00000
      8       5.0035     -0.00000
      9       6.4611     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       9.0236      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6302      1.00000
      2      -7.2881      1.00000
      3      -5.3150      1.00000
      4      -2.5207      1.00000
      5       0.7164      1.00000
      6       3.2811     -0.00076
      7       4.5086     -0.00000
      8       5.0035     -0.00000
      9       6.4611     -0.00000
     10       6.9381     -0.00000
     11       8.6993      0.00000
     12       9.0010      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5164      1.00000
      2      -5.1668      1.00000
      3      -3.1991      1.00000
      4      -0.7585      1.00000
      5      -0.2220      1.00000
      6       1.0694      1.00000
      7       2.8585      0.14373
      8       3.0717     -0.02579
      9       5.5229     -0.00000
     10       6.4887     -0.00000
     11       8.2685      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5164      1.00000
      2      -5.1668      1.00000
      3      -3.1991      1.00000
      4      -0.7585      1.00000
      5      -0.2220      1.00000
      6       1.0694      1.00000
      7       2.8585      0.14374
      8       3.0717     -0.02579
      9       5.5229     -0.00000
     10       6.4887     -0.00000
     11       8.2685      0.00000
     12       8.6814      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5164      1.00000
      2      -5.1668      1.00000
      3      -3.1991      1.00000
      4      -0.7585      1.00000
      5      -0.2220      1.00000
      6       1.0694      1.00000
      7       2.8585      0.14374
      8       3.0717     -0.02579
      9       5.5229     -0.00000
     10       6.4887     -0.00000
     11       8.2685      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8071      1.00000
      2      -3.7768      1.00000
      3      -2.4960      1.00000
      4      -2.4432      1.00000
      5      -0.8083      1.00000
      6       0.0397      1.00000
      7       2.3558      1.00709
      8       2.6142      0.97449
      9       5.2587     -0.00000
     10       5.6510     -0.00000
     11       8.4138      0.00000
     12       8.9901      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8071      1.00000
      2      -3.7768      1.00000
      3      -2.4960      1.00000
      4      -2.4432      1.00000
      5      -0.8083      1.00000
      6       0.0397      1.00000
      7       2.3558      1.00709
      8       2.6142      0.97449
      9       5.2587     -0.00000
     10       5.6510     -0.00000
     11       8.4138      0.00000
     12       8.9901      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8071      1.00000
      2      -3.7768      1.00000
      3      -2.4960      1.00000
      4      -2.4432      1.00000
      5      -0.8083      1.00000
      6       0.0397      1.00000
      7       2.3558      1.00709
      8       2.6142      0.97449
      9       5.2587     -0.00000
     10       5.6510     -0.00000
     11       8.4138      0.00000
     12       8.9901      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4354      1.00000
      2      -9.1004      1.00000
      3      -7.1372      1.00000
      4      -4.3547      1.00000
      5      -1.0450      1.00000
      6       2.8324      0.22673
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9353      0.00000
     11       9.9716      0.00000
     12      10.8522      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4354      1.00000
      2      -9.1004      1.00000
      3      -7.1372      1.00000
      4      -4.3547      1.00000
      5      -1.0450      1.00000
      6       2.8324      0.22673
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9353      0.00000
     11       9.9716      0.00000
     12      10.8445      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4354      1.00000
      2      -9.1004      1.00000
      3      -7.1372      1.00000
      4      -4.3547      1.00000
      5      -1.0450      1.00000
      6       2.8324      0.22673
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9353      0.00000
     11       9.9716      0.00000
     12      10.8495      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2325      1.00000
      2      -7.8929      1.00000
      3      -5.9226      1.00000
      4      -3.1272      1.00000
      5       0.1489      1.00000
      6       3.8529     -0.00000
      7       5.6169     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0081     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2325      1.00000
      2      -7.8929      1.00000
      3      -5.9226      1.00000
      4      -3.1272      1.00000
      5       0.1489      1.00000
      6       3.8529     -0.00000
      7       5.6169     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0081     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2325      1.00000
      2      -7.8929      1.00000
      3      -5.9226      1.00000
      4      -3.1272      1.00000
      5       0.1489      1.00000
      6       3.8529     -0.00000
      7       5.6169     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0081     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2325      1.00000
      2      -7.8929      1.00000
      3      -5.9226      1.00000
      4      -3.1272      1.00000
      5       0.1489      1.00000
      6       3.8529     -0.00000
      7       5.6169     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0081     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2325      1.00000
      2      -7.8929      1.00000
      3      -5.9226      1.00000
      4      -3.1272      1.00000
      5       0.1489      1.00000
      6       3.8529     -0.00000
      7       5.6169     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0081     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2325      1.00000
      2      -7.8929      1.00000
      3      -5.9226      1.00000
      4      -3.1272      1.00000
      5       0.1489      1.00000
      6       3.8529     -0.00000
      7       5.6169     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0081     -0.00000
     11       8.3988      0.00000
     12       8.5536      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4233      1.00000
      2      -6.0769      1.00000
      3      -4.1014      1.00000
      4      -1.3302      1.00000
      5       1.3693      1.00000
      6       2.1578      1.00008
      7       3.1387     -0.01172
      8       4.8932     -0.00000
      9       5.6091     -0.00000
     10       7.0889     -0.00000
     11       7.4584     -0.00000
     12       8.0175     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4233      1.00000
      2      -6.0769      1.00000
      3      -4.1014      1.00000
      4      -1.3302      1.00000
      5       1.3693      1.00000
      6       2.1578      1.00008
      7       3.1387     -0.01172
      8       4.8932     -0.00000
      9       5.6091     -0.00000
     10       7.0889     -0.00000
     11       7.4584     -0.00000
     12       8.0175     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4233      1.00000
      2      -6.0769      1.00000
      3      -4.1014      1.00000
      4      -1.3302      1.00000
      5       1.3693      1.00000
      6       2.1578      1.00008
      7       3.1387     -0.01172
      8       4.8932     -0.00000
      9       5.6091     -0.00000
     10       7.0889     -0.00000
     11       7.4584     -0.00000
     12       8.0175     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4233      1.00000
      2      -6.0769      1.00000
      3      -4.1014      1.00000
      4      -1.3302      1.00000
      5       1.3693      1.00000
      6       2.1578      1.00008
      7       3.1387     -0.01172
      8       4.8932     -0.00000
      9       5.6091     -0.00000
     10       7.0889     -0.00000
     11       7.4584     -0.00000
     12       8.0175     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4233      1.00000
      2      -6.0769      1.00000
      3      -4.1014      1.00000
      4      -1.3302      1.00000
      5       1.3693      1.00000
      6       2.1578      1.00008
      7       3.1387     -0.01172
      8       4.8932     -0.00000
      9       5.6091     -0.00000
     10       7.0889     -0.00000
     11       7.4584     -0.00000
     12       8.0175     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4233      1.00000
      2      -6.0769      1.00000
      3      -4.1014      1.00000
      4      -1.3302      1.00000
      5       1.3693      1.00000
      6       2.1578      1.00008
      7       3.1387     -0.01172
      8       4.8932     -0.00000
      9       5.6091     -0.00000
     10       7.0889     -0.00000
     11       7.4584     -0.00000
     12       8.0175     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6551      1.00000
      3      -1.9932      1.00000
      4      -1.7582      1.00000
      5      -0.6188      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1087     -0.00000
      9       4.3474     -0.00000
     10       6.5861     -0.00000
     11       7.0444     -0.00000
     12       7.8131     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6551      1.00000
      3      -1.9932      1.00000
      4      -1.7582      1.00000
      5      -0.6188      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1087     -0.00000
      9       4.3474     -0.00000
     10       6.5861     -0.00000
     11       7.0444     -0.00000
     12       7.8131     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6551      1.00000
      3      -1.9932      1.00000
      4      -1.7582      1.00000
      5      -0.6188      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1087     -0.00000
      9       4.3474     -0.00000
     10       6.5861     -0.00000
     11       7.0444     -0.00000
     12       7.8131     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6551      1.00000
      3      -1.9932      1.00000
      4      -1.7582      1.00000
      5      -0.6188      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1087     -0.00000
      9       4.3474     -0.00000
     10       6.5861     -0.00000
     11       7.0444     -0.00000
     12       7.8131     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6551      1.00000
      3      -1.9932      1.00000
      4      -1.7582      1.00000
      5      -0.6188      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1087     -0.00000
      9       4.3474     -0.00000
     10       6.5861     -0.00000
     11       7.0444     -0.00000
     12       7.8131     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0017      1.00000
      2      -3.6551      1.00000
      3      -1.9932      1.00000
      4      -1.7582      1.00000
      5      -0.6188      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1087     -0.00000
      9       4.3474     -0.00000
     10       6.5861     -0.00000
     11       7.0444     -0.00000
     12       7.8131     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7251      1.00000
      2      -6.3803      1.00000
      3      -4.4041      1.00000
      4      -1.6137      1.00000
      5       1.5658      1.00000
      6       4.0086     -0.00000
      7       4.2646     -0.00000
      8       5.2901     -0.00000
      9       5.5122     -0.00000
     10       5.9893     -0.00000
     11       7.0959     -0.00000
     12       7.3952     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7251      1.00000
      2      -6.3803      1.00000
      3      -4.4041      1.00000
      4      -1.6137      1.00000
      5       1.5658      1.00000
      6       4.0086     -0.00000
      7       4.2646     -0.00000
      8       5.2901     -0.00000
      9       5.5122     -0.00000
     10       5.9893     -0.00000
     11       7.0959     -0.00000
     12       7.3952     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7251      1.00000
      2      -6.3803      1.00000
      3      -4.4041      1.00000
      4      -1.6137      1.00000
      5       1.5658      1.00000
      6       4.0086     -0.00000
      7       4.2646     -0.00000
      8       5.2901     -0.00000
      9       5.5122     -0.00000
     10       5.9893     -0.00000
     11       7.0959     -0.00000
     12       7.3952     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6070      1.00000
      2      -4.2595      1.00000
      3      -2.2984      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1678     -0.00733
      8       3.6691     -0.00000
      9       4.0108     -0.00000
     10       4.8316     -0.00000
     11       6.3504     -0.00000
     12       6.8983     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6070      1.00000
      2      -4.2595      1.00000
      3      -2.2984      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1678     -0.00733
      8       3.6691     -0.00000
      9       4.0108     -0.00000
     10       4.8316     -0.00000
     11       6.3504     -0.00000
     12       6.8983     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6070      1.00000
      2      -4.2595      1.00000
      3      -2.2984      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1678     -0.00733
      8       3.6691     -0.00000
      9       4.0108     -0.00000
     10       4.8316     -0.00000
     11       6.3504     -0.00000
     12       6.8983     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6070      1.00000
      2      -4.2595      1.00000
      3      -2.2984      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1678     -0.00733
      8       3.6691     -0.00000
      9       4.0108     -0.00000
     10       4.8316     -0.00000
     11       6.3504     -0.00000
     12       6.8983     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6070      1.00000
      2      -4.2595      1.00000
      3      -2.2984      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1678     -0.00733
      8       3.6691     -0.00000
      9       4.0108     -0.00000
     10       4.8316     -0.00000
     11       6.3504     -0.00000
     12       6.8983     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6070      1.00000
      2      -4.2595      1.00000
      3      -2.2984      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1678     -0.00733
      8       3.6691     -0.00000
      9       4.0108     -0.00000
     10       4.8316     -0.00000
     11       6.3504     -0.00000
     12       6.8983     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9019      1.00000
      2      -2.8632      1.00000
      3      -1.5982      1.00000
      4      -1.5553      1.00000
      5       0.0513      1.00000
      6       0.9185      1.00000
      7       2.7066      0.72492
      8       2.9730     -0.02928
      9       3.8379     -0.00000
     10       4.7716     -0.00000
     11       6.1539     -0.00000
     12       6.4682     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9019      1.00000
      2      -2.8632      1.00000
      3      -1.5982      1.00000
      4      -1.5553      1.00000
      5       0.0513      1.00000
      6       0.9185      1.00000
      7       2.7066      0.72492
      8       2.9730     -0.02928
      9       3.8379     -0.00000
     10       4.7716     -0.00000
     11       6.1539     -0.00000
     12       6.4682     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9019      1.00000
      2      -2.8632      1.00000
      3      -1.5982      1.00000
      4      -1.5553      1.00000
      5       0.0513      1.00000
      6       0.9185      1.00000
      7       2.7066      0.72492
      8       2.9730     -0.02928
      9       3.8379     -0.00000
     10       4.7716     -0.00000
     11       6.1539     -0.00000
     12       6.4682     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1821      1.00000
      2      -1.8564      1.00000
      3      -0.2206      1.00000
      4      -0.1858      1.00000
      5      -0.0613      1.00000
      6       0.9795      1.00000
      7       1.2744      1.00000
      8       2.4501      1.02458
      9       3.6648     -0.00000
     10       3.8159     -0.00000
     11       5.9484     -0.00000
     12       6.1512     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1821      1.00000
      2      -1.8564      1.00000
      3      -0.2206      1.00000
      4      -0.1858      1.00000
      5      -0.0613      1.00000
      6       0.9795      1.00000
      7       1.2744      1.00000
      8       2.4501      1.02458
      9       3.6648     -0.00000
     10       3.8159     -0.00000
     11       5.9484     -0.00000
     12       6.1565     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1821      1.00000
      2      -1.8564      1.00000
      3      -0.2206      1.00000
      4      -0.1858      1.00000
      5      -0.0613      1.00000
      6       0.9795      1.00000
      7       1.2744      1.00000
      8       2.4501      1.02458
      9       3.6648     -0.00000
     10       3.8159     -0.00000
     11       5.9484     -0.00000
     12       6.1597     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.804  23.560   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.400 -62.168  -0.000  -0.126   0.000   0.000  -0.014  -0.000
-62.168  33.204   0.000   0.058  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099   0.000  -0.000  -0.325  -0.000   0.000
 -0.126   0.058   0.000   1.662   0.000  -0.000  -0.255  -0.000
  0.000  -0.000  -0.000   0.000   2.099   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  -0.255  -0.000   0.000   0.039   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      0.0014: real time      0.0014
    FORHF :  cpu time    114.5993: real time    115.5151
    FORNL :  cpu time      0.3439: real time      0.3492
    FORCOR:  cpu time      1.8853: real time      1.8969
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.638E-05 -.503E-05 0.155E+03   0.410E-13 0.247E-13 -.154E+03   -.673E-05 0.560E-05 -.113E+01
   0.367E-05 -.729E-06 0.509E+02   -.135E-12 -.747E-13 -.512E+02   -.773E-05 -.112E-06 0.526E+00
   0.332E-05 0.685E-06 -.526E+02   0.135E-12 0.830E-13 0.529E+02   -.271E-05 -.282E-06 -.239E+00
   0.186E-05 -.296E-05 -.153E+03   -.409E-13 -.282E-13 0.153E+03   -.328E-05 0.306E-05 0.827E+00
 -----------------------------------------------------------------------------------------------
   0.196E-04 -.649E-05 0.300E-01   0.721E-15 0.484E-14 0.000E+00   -.205E-04 0.827E-05 -.119E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.166600
      1.42873      0.82488      2.33311        -0.000003     -0.000001      0.155920
      2.85746      1.64976      4.65887         0.000002      0.000000      0.003847
      0.00000      0.00000      7.05611        -0.000001     -0.000000      0.006833
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000002      0.018399


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97650667 eV

  energy  without entropy=      -10.97706151  energy(sigma->0) =      -10.97669161
 
 d Force =-0.1507366E-05[-0.164E-05,-0.137E-05]  d Energy =-0.1161170E-05-0.346E-06
 d Force =-0.3102654E-01[-0.310E-01,-0.310E-01]  d Ewald  =-0.3102654E-01 0.108E-11


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


    POTLOK:  cpu time      1.8759: real time      1.8876


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.297E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0499
 eigenvalue spectrum of G is  0.0499


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


    WAVPRE:  cpu time      0.0054: real time      0.0545
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0338: real time      0.0340
    POTLOK:  cpu time      1.8753: real time      1.8870
    EDDIAG:  cpu time    155.9870: real time    157.3579
    CHARGE:  cpu time      0.1559: real time      0.1573
 writing wavefunctions
     LOOP+:  cpu time   1693.8035: real time   1708.9989


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


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2350: real time      1.2405
    TRIAL :  cpu time    155.9342: real time    157.2919
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1548: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time    157.9739: real time    159.3447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4263991E-03  (-0.1335139E-02)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020901 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20621386
  -Hartree energ DENC   =      -500.57662163
  -exchange      EXHF   =        26.42058821
  -V(xc)+E(xc)   XCENC  =       -66.91454464
  PAW double counting   =     81918.02930851   -81837.26177619
  entropy T*S    EENTRO =         0.00052435
  eigenvalues    EBANDS =       -34.78925472
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97607748 eV

  energy without entropy =      -10.97660184  energy(sigma->0) =      -10.97625227
  exchange ACFDT corr.  =        -0.00166204  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6493
    SETDIJ:  cpu time      1.2351: real time      1.2406
    TRIAL :  cpu time    156.1378: real time    157.5051
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1557: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    158.1747: real time    159.5550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2959281E-03  (-0.3553154E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020905 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20621386
  -Hartree energ DENC   =      -500.54641210
  -exchange      EXHF   =        26.42017795
  -V(xc)+E(xc)   XCENC  =       -66.91465936
  PAW double counting   =     81919.79278939   -81839.02528008
  entropy T*S    EENTRO =         0.00052352
  eigenvalues    EBANDS =       -34.81916057
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97637341 eV

  energy without entropy =      -10.97689693  energy(sigma->0) =      -10.97654792
  exchange ACFDT corr.  =        -0.00168980  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6493
    SETDIJ:  cpu time      1.2325: real time      1.2380
    TRIAL :  cpu time    156.0660: real time    157.4389
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1556: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    158.1003: real time    159.4863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3225224E-04  (-0.3427747E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020906 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20621386
  -Hartree energ DENC   =      -500.53965869
  -exchange      EXHF   =        26.42013481
  -V(xc)+E(xc)   XCENC  =       -66.91467403
  PAW double counting   =     81919.57093002   -81838.80342700
  entropy T*S    EENTRO =         0.00054845
  eigenvalues    EBANDS =       -34.82588131
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97640567 eV

  energy without entropy =      -10.97695412  energy(sigma->0) =      -10.97658848
  exchange ACFDT corr.  =        -0.00169033  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2333: real time      1.2389
    TRIAL :  cpu time    155.7228: real time    157.0854
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    157.7580: real time    159.1332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6472236E-04  (-0.1743311E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020909 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20621386
  -Hartree energ DENC   =      -500.55048871
  -exchange      EXHF   =        26.42029605
  -V(xc)+E(xc)   XCENC  =       -66.91463122
  PAW double counting   =     81918.37662649   -81837.60909409
  entropy T*S    EENTRO =         0.00054873
  eigenvalues    EBANDS =       -34.81537437
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647039 eV

  energy without entropy =      -10.97701911  energy(sigma->0) =      -10.97665330
  exchange ACFDT corr.  =        -0.00167702  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6496
    SETDIJ:  cpu time      1.2331: real time      1.2386
    TRIAL :  cpu time    155.4296: real time    156.7926
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1552: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    157.4644: real time    158.8403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1545870E-04  (-0.8777689E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020910 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20621386
  -Hartree energ DENC   =      -500.55476122
  -exchange      EXHF   =        26.42030093
  -V(xc)+E(xc)   XCENC  =       -66.91462827
  PAW double counting   =     81918.41417831   -81837.64664746
  entropy T*S    EENTRO =         0.00053711
  eigenvalues    EBANDS =       -34.81112387
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648585 eV

  energy without entropy =      -10.97702296  energy(sigma->0) =      -10.97666488
  exchange ACFDT corr.  =        -0.00167693  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6493
    SETDIJ:  cpu time      1.2363: real time      1.2418
    TRIAL :  cpu time    155.7779: real time    157.1372
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    157.8157: real time    159.1880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1353270E-04  (-0.7669311E-05)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020909 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20621386
  -Hartree energ DENC   =      -500.55209103
  -exchange      EXHF   =        26.42022089
  -V(xc)+E(xc)   XCENC  =       -66.91464809
  PAW double counting   =     81919.16380428   -81838.39630019
  entropy T*S    EENTRO =         0.00053783
  eigenvalues    EBANDS =       -34.81366937
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649938 eV

  energy without entropy =      -10.97703721  energy(sigma->0) =      -10.97667866
  exchange ACFDT corr.  =        -0.00168320  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6492
    SETDIJ:  cpu time      1.2366: real time      1.2421
    TRIAL :  cpu time    155.7848: real time    157.1584
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1553: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    157.8227: real time    159.2093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6490649E-05  (-0.2222804E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020907 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20621386
  -Hartree energ DENC   =      -500.55133357
  -exchange      EXHF   =        26.42022342
  -V(xc)+E(xc)   XCENC  =       -66.91464734
  PAW double counting   =     81919.49810203   -81838.73059606
  entropy T*S    EENTRO =         0.00054322
  eigenvalues    EBANDS =       -34.81443918
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650587 eV

  energy without entropy =      -10.97704908  energy(sigma->0) =      -10.97668694
  exchange ACFDT corr.  =        -0.00168285  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6500
    SETDIJ:  cpu time      1.2363: real time      1.2418
    TRIAL :  cpu time    155.4553: real time    156.8154
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    155.4768: real time    156.8204
    CHARGE:  cpu time      0.1549: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    312.9703: real time    315.6873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2577755E-05  (-0.2791699E-05)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020906 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20621386
  -Hartree energ DENC   =      -500.55193938
  -exchange      EXHF   =        26.42024922
  -V(xc)+E(xc)   XCENC  =       -66.91463858
  PAW double counting   =     81919.63271587   -81838.86520083
  entropy T*S    EENTRO =         0.00054190
  eigenvalues    EBANDS =       -34.81389379
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650845 eV

  energy without entropy =      -10.97705035  energy(sigma->0) =      -10.97668908
  exchange ACFDT corr.  =        -0.00168001  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1087


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4559       2 -70.3838       3 -70.4104       4 -70.5123
 
 
 
 E-fermi :   2.7632     XC(G=0):  -4.7909     alpha+bet : -8.1680

 Fermi energy:         2.7632368781

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3348      1.00000
      2     -10.0055      1.00000
      3      -8.0482      1.00000
      4      -5.2811      1.00000
      5      -1.9539      1.00000
      6       1.9512      1.00000
      7       4.4959     -0.00000
      8       6.5208     -0.00000
      9       6.6805     -0.00000
     10      10.8127      0.00000
     11      10.8542      0.00000
     12      15.5702      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0345      1.00000
      2      -9.7042      1.00000
      3      -7.7448      1.00000
      4      -4.9717      1.00000
      5      -1.6499      1.00000
      6       2.2529      1.00092
      7       4.7526     -0.00000
      8       6.7703     -0.00000
      9       6.9246     -0.00000
     10      10.9563      0.00000
     11      11.0691      0.00000
     12      11.9918      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0345      1.00000
      2      -9.7042      1.00000
      3      -7.7448      1.00000
      4      -4.9717      1.00000
      5      -1.6499      1.00000
      6       2.2529      1.00092
      7       4.7526     -0.00000
      8       6.7703     -0.00000
      9       6.9246     -0.00000
     10      10.9563      0.00000
     11      11.0691      0.00000
     12      11.9918      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0345      1.00000
      2      -9.7042      1.00000
      3      -7.7448      1.00000
      4      -4.9717      1.00000
      5      -1.6499      1.00000
      6       2.2529      1.00092
      7       4.7526     -0.00000
      8       6.7703     -0.00000
      9       6.9246     -0.00000
     10      10.9563      0.00000
     11      11.0691      0.00000
     12      11.9918      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1331      1.00000
      2      -8.7996      1.00000
      3      -6.8343      1.00000
      4      -4.0470      1.00000
      5      -0.7441      1.00000
      6       3.1055     -0.01799
      7       5.4884     -0.00000
      8       7.2275     -0.00000
      9       7.5756     -0.00000
     10       8.1033     -0.00000
     11       8.7767      0.00000
     12      10.4242      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1331      1.00000
      2      -8.7996      1.00000
      3      -6.8343      1.00000
      4      -4.0470      1.00000
      5      -0.7441      1.00000
      6       3.1055     -0.01799
      7       5.4884     -0.00000
      8       7.2275     -0.00000
      9       7.5756     -0.00000
     10       8.1033     -0.00000
     11       8.7767      0.00000
     12      10.4242      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1331      1.00000
      2      -8.7996      1.00000
      3      -6.8343      1.00000
      4      -4.0470      1.00000
      5      -0.7441      1.00000
      6       3.1055     -0.01799
      7       5.4884     -0.00000
      8       7.2275     -0.00000
      9       7.5756     -0.00000
     10       8.1033     -0.00000
     11       8.7767      0.00000
     12      10.4242      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6284      1.00000
      2      -7.2890      1.00000
      3      -5.3157      1.00000
      4      -2.5206      1.00000
      5       0.7165      1.00000
      6       3.2827     -0.00075
      7       4.5084     -0.00000
      8       5.0022     -0.00000
      9       6.4605     -0.00000
     10       6.9381     -0.00000
     11       8.6992      0.00000
     12       8.9556      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6284      1.00000
      2      -7.2890      1.00000
      3      -5.3157      1.00000
      4      -2.5206      1.00000
      5       0.7165      1.00000
      6       3.2827     -0.00075
      7       4.5084     -0.00000
      8       5.0022     -0.00000
      9       6.4605     -0.00000
     10       6.9381     -0.00000
     11       8.6992      0.00000
     12       8.9608      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6284      1.00000
      2      -7.2890      1.00000
      3      -5.3157      1.00000
      4      -2.5206      1.00000
      5       0.7165      1.00000
      6       3.2827     -0.00075
      7       4.5084     -0.00000
      8       5.0022     -0.00000
      9       6.4605     -0.00000
     10       6.9381     -0.00000
     11       8.6992      0.00000
     12       8.9592      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5145      1.00000
      2      -5.1678      1.00000
      3      -3.1998      1.00000
      4      -0.7571      1.00000
      5      -0.2217      1.00000
      6       1.0687      1.00000
      7       2.8582      0.14349
      8       3.0713     -0.02575
      9       5.5229     -0.00000
     10       6.4880     -0.00000
     11       8.2685      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5145      1.00000
      2      -5.1678      1.00000
      3      -3.1998      1.00000
      4      -0.7571      1.00000
      5      -0.2217      1.00000
      6       1.0687      1.00000
      7       2.8582      0.14349
      8       3.0713     -0.02575
      9       5.5229     -0.00000
     10       6.4880     -0.00000
     11       8.2685      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5145      1.00000
      2      -5.1678      1.00000
      3      -3.1998      1.00000
      4      -0.7571      1.00000
      5      -0.2217      1.00000
      6       1.0687      1.00000
      7       2.8582      0.14349
      8       3.0713     -0.02575
      9       5.5229     -0.00000
     10       6.4880     -0.00000
     11       8.2685      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8050      1.00000
      2      -3.7750      1.00000
      3      -2.4946      1.00000
      4      -2.4466      1.00000
      5      -0.8091      1.00000
      6       0.0392      1.00000
      7       2.3559      1.00707
      8       2.6143      0.97471
      9       5.2586     -0.00000
     10       5.6512     -0.00000
     11       8.4131      0.00000
     12       8.9897      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8050      1.00000
      2      -3.7750      1.00000
      3      -2.4946      1.00000
      4      -2.4466      1.00000
      5      -0.8091      1.00000
      6       0.0392      1.00000
      7       2.3559      1.00707
      8       2.6143      0.97471
      9       5.2586     -0.00000
     10       5.6512     -0.00000
     11       8.4131      0.00000
     12       8.9897      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8050      1.00000
      2      -3.7750      1.00000
      3      -2.4946      1.00000
      4      -2.4466      1.00000
      5      -0.8091      1.00000
      6       0.0392      1.00000
      7       2.3559      1.00707
      8       2.6143      0.97471
      9       5.2586     -0.00000
     10       5.6512     -0.00000
     11       8.4131      0.00000
     12       8.9897      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4336      1.00000
      2      -9.1013      1.00000
      3      -7.1379      1.00000
      4      -4.3546      1.00000
      5      -1.0449      1.00000
      6       2.8315      0.22778
      7       5.2550     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9392      0.00000
     11       9.9715      0.00000
     12      10.8622      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4336      1.00000
      2      -9.1013      1.00000
      3      -7.1379      1.00000
      4      -4.3546      1.00000
      5      -1.0449      1.00000
      6       2.8315      0.22778
      7       5.2550     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9391      0.00000
     11       9.9715      0.00000
     12      10.8577      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4336      1.00000
      2      -9.1013      1.00000
      3      -7.1379      1.00000
      4      -4.3546      1.00000
      5      -1.0449      1.00000
      6       2.8315      0.22778
      7       5.2550     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9391      0.00000
     11       9.9715      0.00000
     12      10.8596      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2307      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1271      1.00000
      5       0.1490      1.00000
      6       3.8523     -0.00000
      7       5.6183     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0092     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2307      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1271      1.00000
      5       0.1490      1.00000
      6       3.8523     -0.00000
      7       5.6183     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0092     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2307      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1271      1.00000
      5       0.1490      1.00000
      6       3.8523     -0.00000
      7       5.6183     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0092     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2307      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1271      1.00000
      5       0.1490      1.00000
      6       3.8523     -0.00000
      7       5.6183     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0092     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2307      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1271      1.00000
      5       0.1490      1.00000
      6       3.8523     -0.00000
      7       5.6183     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0092     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2307      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1271      1.00000
      5       0.1490      1.00000
      6       3.8523     -0.00000
      7       5.6183     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0092     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4214      1.00000
      2      -6.0778      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3704      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01171
      8       4.8925     -0.00000
      9       5.6084     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4214      1.00000
      2      -6.0778      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3704      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01171
      8       4.8925     -0.00000
      9       5.6084     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4214      1.00000
      2      -6.0778      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3704      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01171
      8       4.8925     -0.00000
      9       5.6084     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4214      1.00000
      2      -6.0778      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3704      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01171
      8       4.8925     -0.00000
      9       5.6084     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4214      1.00000
      2      -6.0778      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3704      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01171
      8       4.8925     -0.00000
      9       5.6084     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4214      1.00000
      2      -6.0778      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3704      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01171
      8       4.8925     -0.00000
      9       5.6084     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9998      1.00000
      2      -3.6560      1.00000
      3      -1.9908      1.00000
      4      -1.7595      1.00000
      5      -0.6197      1.00000
      6       1.0836      1.00000
      7       1.7256      1.00000
      8       4.1089     -0.00000
      9       4.3474     -0.00000
     10       6.5875     -0.00000
     11       7.0444     -0.00000
     12       7.8130     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9998      1.00000
      2      -3.6560      1.00000
      3      -1.9908      1.00000
      4      -1.7595      1.00000
      5      -0.6197      1.00000
      6       1.0836      1.00000
      7       1.7256      1.00000
      8       4.1089     -0.00000
      9       4.3474     -0.00000
     10       6.5875     -0.00000
     11       7.0444     -0.00000
     12       7.8130     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9998      1.00000
      2      -3.6560      1.00000
      3      -1.9908      1.00000
      4      -1.7595      1.00000
      5      -0.6197      1.00000
      6       1.0836      1.00000
      7       1.7256      1.00000
      8       4.1089     -0.00000
      9       4.3474     -0.00000
     10       6.5875     -0.00000
     11       7.0444     -0.00000
     12       7.8130     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9998      1.00000
      2      -3.6560      1.00000
      3      -1.9908      1.00000
      4      -1.7595      1.00000
      5      -0.6197      1.00000
      6       1.0836      1.00000
      7       1.7256      1.00000
      8       4.1089     -0.00000
      9       4.3474     -0.00000
     10       6.5875     -0.00000
     11       7.0444     -0.00000
     12       7.8130     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9998      1.00000
      2      -3.6560      1.00000
      3      -1.9908      1.00000
      4      -1.7595      1.00000
      5      -0.6197      1.00000
      6       1.0836      1.00000
      7       1.7256      1.00000
      8       4.1089     -0.00000
      9       4.3474     -0.00000
     10       6.5875     -0.00000
     11       7.0444     -0.00000
     12       7.8130     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9998      1.00000
      2      -3.6560      1.00000
      3      -1.9908      1.00000
      4      -1.7595      1.00000
      5      -0.6197      1.00000
      6       1.0836      1.00000
      7       1.7256      1.00000
      8       4.1089     -0.00000
      9       4.3474     -0.00000
     10       6.5875     -0.00000
     11       7.0444     -0.00000
     12       7.8130     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7233      1.00000
      2      -6.3813      1.00000
      3      -4.4048      1.00000
      4      -1.6136      1.00000
      5       1.5659      1.00000
      6       4.0099     -0.00000
      7       4.2667     -0.00000
      8       5.2890     -0.00000
      9       5.5130     -0.00000
     10       5.9870     -0.00000
     11       7.0952     -0.00000
     12       7.3949     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7233      1.00000
      2      -6.3813      1.00000
      3      -4.4048      1.00000
      4      -1.6136      1.00000
      5       1.5659      1.00000
      6       4.0099     -0.00000
      7       4.2667     -0.00000
      8       5.2890     -0.00000
      9       5.5130     -0.00000
     10       5.9870     -0.00000
     11       7.0952     -0.00000
     12       7.3949     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7233      1.00000
      2      -6.3813      1.00000
      3      -4.4048      1.00000
      4      -1.6136      1.00000
      5       1.5659      1.00000
      6       4.0099     -0.00000
      7       4.2667     -0.00000
      8       5.2890     -0.00000
      9       5.5130     -0.00000
     10       5.9870     -0.00000
     11       7.0952     -0.00000
     12       7.3949     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6051      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1115      1.00000
      5       0.6609      1.00000
      6       1.9027      1.00000
      7       3.1696     -0.00730
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6051      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1115      1.00000
      5       0.6609      1.00000
      6       1.9027      1.00000
      7       3.1696     -0.00730
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6051      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1115      1.00000
      5       0.6609      1.00000
      6       1.9027      1.00000
      7       3.1696     -0.00730
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6051      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1115      1.00000
      5       0.6609      1.00000
      6       1.9027      1.00000
      7       3.1696     -0.00730
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6051      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1115      1.00000
      5       0.6609      1.00000
      6       1.9027      1.00000
      7       3.1696     -0.00730
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6051      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1115      1.00000
      5       0.6609      1.00000
      6       1.9027      1.00000
      7       3.1696     -0.00730
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8998      1.00000
      2      -2.8613      1.00000
      3      -1.5950      1.00000
      4      -1.5606      1.00000
      5       0.0505      1.00000
      6       0.9180      1.00000
      7       2.7093      0.72391
      8       2.9718     -0.02926
      9       3.8379     -0.00000
     10       4.7713     -0.00000
     11       6.1539     -0.00000
     12       6.4670     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8998      1.00000
      2      -2.8613      1.00000
      3      -1.5950      1.00000
      4      -1.5606      1.00000
      5       0.0505      1.00000
      6       0.9180      1.00000
      7       2.7092      0.72391
      8       2.9718     -0.02926
      9       3.8379     -0.00000
     10       4.7713     -0.00000
     11       6.1539     -0.00000
     12       6.4670     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8998      1.00000
      2      -2.8613      1.00000
      3      -1.5950      1.00000
      4      -1.5606      1.00000
      5       0.0505      1.00000
      6       0.9180      1.00000
      7       2.7092      0.72391
      8       2.9718     -0.02926
      9       3.8379     -0.00000
     10       4.7713     -0.00000
     11       6.1539     -0.00000
     12       6.4670     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1802      1.00000
      2      -1.8573      1.00000
      3      -0.2183      1.00000
      4      -0.1820      1.00000
      5      -0.0640      1.00000
      6       0.9780      1.00000
      7       1.2739      1.00000
      8       2.4496      1.02462
      9       3.6636     -0.00000
     10       3.8162     -0.00000
     11       5.9483     -0.00000
     12       6.1405     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1802      1.00000
      2      -1.8573      1.00000
      3      -0.2183      1.00000
      4      -0.1820      1.00000
      5      -0.0640      1.00000
      6       0.9780      1.00000
      7       1.2739      1.00000
      8       2.4496      1.02462
      9       3.6636     -0.00000
     10       3.8162     -0.00000
     11       5.9482     -0.00000
     12       6.1040     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1802      1.00000
      2      -1.8573      1.00000
      3      -0.2183      1.00000
      4      -0.1820      1.00000
      5      -0.0640      1.00000
      6       0.9780      1.00000
      7       1.2739      1.00000
      8       2.4496      1.02462
      9       3.6636     -0.00000
     10       3.8162     -0.00000
     11       5.9482     -0.00000
     12       6.1400     -0.00000
 Fermi energy:         2.7632368781

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3348      1.00000
      2     -10.0055      1.00000
      3      -8.0482      1.00000
      4      -5.2811      1.00000
      5      -1.9539      1.00000
      6       1.9512      1.00000
      7       4.4959     -0.00000
      8       6.5208     -0.00000
      9       6.6805     -0.00000
     10      10.8127      0.00000
     11      10.8542      0.00000
     12      15.5967      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0345      1.00000
      2      -9.7042      1.00000
      3      -7.7448      1.00000
      4      -4.9717      1.00000
      5      -1.6499      1.00000
      6       2.2529      1.00092
      7       4.7526     -0.00000
      8       6.7703     -0.00000
      9       6.9246     -0.00000
     10      10.9563      0.00000
     11      11.0691      0.00000
     12      11.9918      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0345      1.00000
      2      -9.7042      1.00000
      3      -7.7448      1.00000
      4      -4.9717      1.00000
      5      -1.6499      1.00000
      6       2.2529      1.00092
      7       4.7526     -0.00000
      8       6.7703     -0.00000
      9       6.9246     -0.00000
     10      10.9563      0.00000
     11      11.0691      0.00000
     12      11.9918      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0345      1.00000
      2      -9.7042      1.00000
      3      -7.7448      1.00000
      4      -4.9717      1.00000
      5      -1.6499      1.00000
      6       2.2529      1.00092
      7       4.7526     -0.00000
      8       6.7703     -0.00000
      9       6.9246     -0.00000
     10      10.9563      0.00000
     11      11.0691      0.00000
     12      11.9918      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1331      1.00000
      2      -8.7996      1.00000
      3      -6.8343      1.00000
      4      -4.0470      1.00000
      5      -0.7441      1.00000
      6       3.1055     -0.01799
      7       5.4884     -0.00000
      8       7.2275     -0.00000
      9       7.5756     -0.00000
     10       8.1033     -0.00000
     11       8.7767      0.00000
     12      10.4242      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1331      1.00000
      2      -8.7996      1.00000
      3      -6.8343      1.00000
      4      -4.0470      1.00000
      5      -0.7441      1.00000
      6       3.1055     -0.01799
      7       5.4884     -0.00000
      8       7.2275     -0.00000
      9       7.5756     -0.00000
     10       8.1033     -0.00000
     11       8.7767      0.00000
     12      10.4242      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1331      1.00000
      2      -8.7996      1.00000
      3      -6.8343      1.00000
      4      -4.0470      1.00000
      5      -0.7441      1.00000
      6       3.1055     -0.01799
      7       5.4884     -0.00000
      8       7.2275     -0.00000
      9       7.5756     -0.00000
     10       8.1033     -0.00000
     11       8.7767      0.00000
     12      10.4242      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6284      1.00000
      2      -7.2890      1.00000
      3      -5.3157      1.00000
      4      -2.5206      1.00000
      5       0.7165      1.00000
      6       3.2827     -0.00075
      7       4.5084     -0.00000
      8       5.0022     -0.00000
      9       6.4605     -0.00000
     10       6.9381     -0.00000
     11       8.6992      0.00000
     12       9.0255      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6284      1.00000
      2      -7.2890      1.00000
      3      -5.3157      1.00000
      4      -2.5206      1.00000
      5       0.7165      1.00000
      6       3.2827     -0.00075
      7       4.5084     -0.00000
      8       5.0022     -0.00000
      9       6.4605     -0.00000
     10       6.9381     -0.00000
     11       8.6992      0.00000
     12       9.0223      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6284      1.00000
      2      -7.2890      1.00000
      3      -5.3157      1.00000
      4      -2.5206      1.00000
      5       0.7165      1.00000
      6       3.2827     -0.00075
      7       4.5084     -0.00000
      8       5.0022     -0.00000
      9       6.4605     -0.00000
     10       6.9381     -0.00000
     11       8.6992      0.00000
     12       8.9997      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5145      1.00000
      2      -5.1678      1.00000
      3      -3.1998      1.00000
      4      -0.7571      1.00000
      5      -0.2217      1.00000
      6       1.0687      1.00000
      7       2.8582      0.14349
      8       3.0713     -0.02575
      9       5.5229     -0.00000
     10       6.4880     -0.00000
     11       8.2685      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5145      1.00000
      2      -5.1678      1.00000
      3      -3.1998      1.00000
      4      -0.7571      1.00000
      5      -0.2217      1.00000
      6       1.0687      1.00000
      7       2.8582      0.14349
      8       3.0713     -0.02575
      9       5.5229     -0.00000
     10       6.4880     -0.00000
     11       8.2685      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5145      1.00000
      2      -5.1678      1.00000
      3      -3.1998      1.00000
      4      -0.7571      1.00000
      5      -0.2217      1.00000
      6       1.0687      1.00000
      7       2.8582      0.14349
      8       3.0713     -0.02575
      9       5.5229     -0.00000
     10       6.4880     -0.00000
     11       8.2685      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8050      1.00000
      2      -3.7750      1.00000
      3      -2.4946      1.00000
      4      -2.4466      1.00000
      5      -0.8091      1.00000
      6       0.0392      1.00000
      7       2.3559      1.00707
      8       2.6143      0.97471
      9       5.2586     -0.00000
     10       5.6512     -0.00000
     11       8.4131      0.00000
     12       8.9897      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8050      1.00000
      2      -3.7750      1.00000
      3      -2.4946      1.00000
      4      -2.4466      1.00000
      5      -0.8091      1.00000
      6       0.0392      1.00000
      7       2.3559      1.00707
      8       2.6143      0.97471
      9       5.2586     -0.00000
     10       5.6512     -0.00000
     11       8.4131      0.00000
     12       8.9897      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8050      1.00000
      2      -3.7750      1.00000
      3      -2.4946      1.00000
      4      -2.4466      1.00000
      5      -0.8091      1.00000
      6       0.0392      1.00000
      7       2.3559      1.00707
      8       2.6143      0.97471
      9       5.2586     -0.00000
     10       5.6512     -0.00000
     11       8.4131      0.00000
     12       8.9897      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4336      1.00000
      2      -9.1013      1.00000
      3      -7.1379      1.00000
      4      -4.3546      1.00000
      5      -1.0449      1.00000
      6       2.8315      0.22778
      7       5.2550     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9391      0.00000
     11       9.9715      0.00000
     12      10.8520      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4336      1.00000
      2      -9.1013      1.00000
      3      -7.1379      1.00000
      4      -4.3546      1.00000
      5      -1.0449      1.00000
      6       2.8315      0.22778
      7       5.2550     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9391      0.00000
     11       9.9715      0.00000
     12      10.8461      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4336      1.00000
      2      -9.1013      1.00000
      3      -7.1379      1.00000
      4      -4.3546      1.00000
      5      -1.0449      1.00000
      6       2.8315      0.22778
      7       5.2550     -0.00000
      8       7.2496     -0.00000
      9       7.3836     -0.00000
     10       9.9391      0.00000
     11       9.9715      0.00000
     12      10.8495      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2307      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1271      1.00000
      5       0.1490      1.00000
      6       3.8523     -0.00000
      7       5.6183     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0092     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2307      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1271      1.00000
      5       0.1490      1.00000
      6       3.8523     -0.00000
      7       5.6183     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0092     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2307      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1271      1.00000
      5       0.1490      1.00000
      6       3.8523     -0.00000
      7       5.6183     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0092     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2307      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1271      1.00000
      5       0.1490      1.00000
      6       3.8523     -0.00000
      7       5.6183     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0092     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2307      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1271      1.00000
      5       0.1490      1.00000
      6       3.8523     -0.00000
      7       5.6183     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0092     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2307      1.00000
      2      -7.8939      1.00000
      3      -5.9232      1.00000
      4      -3.1271      1.00000
      5       0.1490      1.00000
      6       3.8523     -0.00000
      7       5.6183     -0.00000
      8       6.4168     -0.00000
      9       6.9385     -0.00000
     10       8.0092     -0.00000
     11       8.3985      0.00000
     12       8.5536      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4214      1.00000
      2      -6.0778      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3704      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01171
      8       4.8925     -0.00000
      9       5.6084     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4214      1.00000
      2      -6.0778      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3704      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01171
      8       4.8925     -0.00000
      9       5.6084     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4214      1.00000
      2      -6.0778      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3704      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01171
      8       4.8925     -0.00000
      9       5.6084     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4214      1.00000
      2      -6.0778      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3704      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01171
      8       4.8925     -0.00000
      9       5.6084     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4214      1.00000
      2      -6.0778      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3704      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01171
      8       4.8925     -0.00000
      9       5.6084     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4214      1.00000
      2      -6.0778      1.00000
      3      -4.1021      1.00000
      4      -1.3300      1.00000
      5       1.3704      1.00000
      6       2.1586      1.00008
      7       3.1378     -0.01171
      8       4.8925     -0.00000
      9       5.6084     -0.00000
     10       7.0901     -0.00000
     11       7.4584     -0.00000
     12       8.0178     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9998      1.00000
      2      -3.6560      1.00000
      3      -1.9908      1.00000
      4      -1.7595      1.00000
      5      -0.6197      1.00000
      6       1.0836      1.00000
      7       1.7256      1.00000
      8       4.1089     -0.00000
      9       4.3474     -0.00000
     10       6.5875     -0.00000
     11       7.0444     -0.00000
     12       7.8130     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9998      1.00000
      2      -3.6560      1.00000
      3      -1.9908      1.00000
      4      -1.7595      1.00000
      5      -0.6197      1.00000
      6       1.0836      1.00000
      7       1.7256      1.00000
      8       4.1089     -0.00000
      9       4.3474     -0.00000
     10       6.5875     -0.00000
     11       7.0444     -0.00000
     12       7.8130     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9998      1.00000
      2      -3.6560      1.00000
      3      -1.9908      1.00000
      4      -1.7595      1.00000
      5      -0.6197      1.00000
      6       1.0836      1.00000
      7       1.7256      1.00000
      8       4.1089     -0.00000
      9       4.3474     -0.00000
     10       6.5875     -0.00000
     11       7.0444     -0.00000
     12       7.8130     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9998      1.00000
      2      -3.6560      1.00000
      3      -1.9908      1.00000
      4      -1.7595      1.00000
      5      -0.6197      1.00000
      6       1.0836      1.00000
      7       1.7256      1.00000
      8       4.1089     -0.00000
      9       4.3474     -0.00000
     10       6.5875     -0.00000
     11       7.0444     -0.00000
     12       7.8130     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9998      1.00000
      2      -3.6560      1.00000
      3      -1.9908      1.00000
      4      -1.7595      1.00000
      5      -0.6197      1.00000
      6       1.0836      1.00000
      7       1.7256      1.00000
      8       4.1089     -0.00000
      9       4.3474     -0.00000
     10       6.5875     -0.00000
     11       7.0444     -0.00000
     12       7.8130     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9998      1.00000
      2      -3.6560      1.00000
      3      -1.9908      1.00000
      4      -1.7595      1.00000
      5      -0.6197      1.00000
      6       1.0836      1.00000
      7       1.7256      1.00000
      8       4.1089     -0.00000
      9       4.3474     -0.00000
     10       6.5875     -0.00000
     11       7.0444     -0.00000
     12       7.8130     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7233      1.00000
      2      -6.3813      1.00000
      3      -4.4048      1.00000
      4      -1.6136      1.00000
      5       1.5659      1.00000
      6       4.0099     -0.00000
      7       4.2667     -0.00000
      8       5.2890     -0.00000
      9       5.5130     -0.00000
     10       5.9870     -0.00000
     11       7.0952     -0.00000
     12       7.3949     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7233      1.00000
      2      -6.3813      1.00000
      3      -4.4048      1.00000
      4      -1.6136      1.00000
      5       1.5659      1.00000
      6       4.0099     -0.00000
      7       4.2667     -0.00000
      8       5.2890     -0.00000
      9       5.5130     -0.00000
     10       5.9870     -0.00000
     11       7.0952     -0.00000
     12       7.3949     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7233      1.00000
      2      -6.3813      1.00000
      3      -4.4048      1.00000
      4      -1.6136      1.00000
      5       1.5659      1.00000
      6       4.0099     -0.00000
      7       4.2667     -0.00000
      8       5.2890     -0.00000
      9       5.5130     -0.00000
     10       5.9870     -0.00000
     11       7.0952     -0.00000
     12       7.3949     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6051      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1115      1.00000
      5       0.6609      1.00000
      6       1.9027      1.00000
      7       3.1696     -0.00730
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6051      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1115      1.00000
      5       0.6609      1.00000
      6       1.9027      1.00000
      7       3.1696     -0.00730
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6051      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1115      1.00000
      5       0.6609      1.00000
      6       1.9027      1.00000
      7       3.1696     -0.00730
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6051      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1115      1.00000
      5       0.6609      1.00000
      6       1.9027      1.00000
      7       3.1696     -0.00730
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6051      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1115      1.00000
      5       0.6609      1.00000
      6       1.9027      1.00000
      7       3.1696     -0.00730
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6051      1.00000
      2      -4.2605      1.00000
      3      -2.2991      1.00000
      4       0.1115      1.00000
      5       0.6609      1.00000
      6       1.9027      1.00000
      7       3.1696     -0.00730
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8309     -0.00000
     11       6.3501     -0.00000
     12       6.8977     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8998      1.00000
      2      -2.8613      1.00000
      3      -1.5950      1.00000
      4      -1.5606      1.00000
      5       0.0505      1.00000
      6       0.9180      1.00000
      7       2.7093      0.72391
      8       2.9718     -0.02926
      9       3.8379     -0.00000
     10       4.7713     -0.00000
     11       6.1539     -0.00000
     12       6.4670     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8998      1.00000
      2      -2.8613      1.00000
      3      -1.5950      1.00000
      4      -1.5606      1.00000
      5       0.0505      1.00000
      6       0.9180      1.00000
      7       2.7092      0.72391
      8       2.9718     -0.02926
      9       3.8379     -0.00000
     10       4.7713     -0.00000
     11       6.1539     -0.00000
     12       6.4670     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8998      1.00000
      2      -2.8613      1.00000
      3      -1.5950      1.00000
      4      -1.5606      1.00000
      5       0.0505      1.00000
      6       0.9180      1.00000
      7       2.7093      0.72390
      8       2.9718     -0.02926
      9       3.8379     -0.00000
     10       4.7713     -0.00000
     11       6.1539     -0.00000
     12       6.4670     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1802      1.00000
      2      -1.8573      1.00000
      3      -0.2183      1.00000
      4      -0.1820      1.00000
      5      -0.0640      1.00000
      6       0.9780      1.00000
      7       1.2739      1.00000
      8       2.4496      1.02462
      9       3.6636     -0.00000
     10       3.8162     -0.00000
     11       5.9483     -0.00000
     12       6.1500     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1802      1.00000
      2      -1.8573      1.00000
      3      -0.2183      1.00000
      4      -0.1820      1.00000
      5      -0.0640      1.00000
      6       0.9780      1.00000
      7       1.2739      1.00000
      8       2.4496      1.02462
      9       3.6636     -0.00000
     10       3.8162     -0.00000
     11       5.9482     -0.00000
     12       6.1559     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1802      1.00000
      2      -1.8573      1.00000
      3      -0.2183      1.00000
      4      -0.1820      1.00000
      5      -0.0640      1.00000
      6       0.9780      1.00000
      7       1.2739      1.00000
      8       2.4496      1.02462
      9       3.6636     -0.00000
     10       3.8162     -0.00000
     11       5.9482     -0.00000
     12       6.1597     -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
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.803  23.557   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.404 -62.170  -0.000  -0.126   0.000   0.000  -0.014  -0.000
-62.170  33.205   0.000   0.058  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099  -0.000  -0.000  -0.326   0.000   0.000
 -0.126   0.058  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    114.7917: real time    115.6869
    FORNL :  cpu time      0.3442: real time      0.3496
    FORCOR:  cpu time      1.8862: real time      1.8974
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.145E-05 -.203E-05 0.155E+03   0.412E-13 0.248E-13 -.154E+03   -.189E-05 0.172E-05 -.112E+01
   -.344E-05 -.139E-06 0.509E+02   -.134E-12 -.766E-13 -.512E+02   0.248E-05 0.485E-06 0.527E+00
   -.158E-05 0.182E-05 -.526E+02   0.135E-12 0.793E-13 0.528E+02   0.151E-05 -.447E-06 -.240E+00
   0.284E-05 0.499E-06 -.153E+03   -.413E-13 -.227E-13 0.153E+03   -.285E-05 -.134E-05 0.828E+00
 -----------------------------------------------------------------------------------------------
   0.189E-05 0.160E-05 -.105E-01   0.721E-15 0.484E-14 0.284E-13   -.751E-06 0.417E-06 -.929E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.159060
      1.42873      0.82488      2.33311        -0.000001      0.000000      0.148710
      2.85746      1.64976      4.65909         0.000000      0.000001     -0.004120
      0.00000      0.00000      7.05634         0.000000     -0.000001      0.014470
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002     -0.019475


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97650845 eV

  energy  without entropy=      -10.97705035  energy(sigma->0) =      -10.97668908
 
 d Force = 0.2520959E-05[ 0.255E-05, 0.249E-05]  d Energy = 0.1780980E-05 0.740E-06
 d Force = 0.4827816E-01[ 0.483E-01, 0.483E-01]  d Ewald  = 0.4827816E-01-0.199E-11


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


    POTLOK:  cpu time      1.8797: real time      1.8913


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.109E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0106
 eigenvalue spectrum of G is  0.0106


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


    WAVPRE:  cpu time      0.0054: real time      0.0535
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0341
    POTLOK:  cpu time      1.8808: real time      1.8928
    EDDIAG:  cpu time    156.1444: real time    157.5058
    CHARGE:  cpu time      0.1559: real time      0.1574
 writing wavefunctions
     LOOP+:  cpu time   1695.7250: real time   1710.7858


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


    POTLOK:  cpu time      0.6452: real time      0.6511
    SETDIJ:  cpu time      1.2364: real time      1.2420
    TRIAL :  cpu time    155.6904: real time    157.0718
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.7352: real time    159.1303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4459228E-03  (-0.1393761E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020906 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20926039
  -Hartree energ DENC   =      -500.54880930
  -exchange      EXHF   =        26.42008555
  -V(xc)+E(xc)   XCENC  =       -66.91467518
  PAW double counting   =     81920.76971902   -81840.00221242
  entropy T*S    EENTRO =         0.00055830
  eigenvalues    EBANDS =       -34.81937501
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97605995 eV

  energy without entropy =      -10.97661824  energy(sigma->0) =      -10.97624605
  exchange ACFDT corr.  =        -0.00169609  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6501
    SETDIJ:  cpu time      1.2369: real time      1.2425
    TRIAL :  cpu time    155.7868: real time    157.1780
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1560: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.8260: real time    159.2309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3104992E-03  (-0.3266792E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020904 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20926039
  -Hartree energ DENC   =      -500.56183610
  -exchange      EXHF   =        26.42037970
  -V(xc)+E(xc)   XCENC  =       -66.91459962
  PAW double counting   =     81919.49252658   -81838.72501020
  entropy T*S    EENTRO =         0.00055521
  eigenvalues    EBANDS =       -34.80708265
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97637045 eV

  energy without entropy =      -10.97692565  energy(sigma->0) =      -10.97655552
  exchange ACFDT corr.  =        -0.00167219  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6488
    SETDIJ:  cpu time      1.2365: real time      1.2422
    TRIAL :  cpu time    155.8317: real time    157.2055
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1568: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    157.8707: real time    159.2574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3005710E-04  (-0.3592367E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020906 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20926039
  -Hartree energ DENC   =      -500.55819090
  -exchange      EXHF   =        26.42034525
  -V(xc)+E(xc)   XCENC  =       -66.91461123
  PAW double counting   =     81919.84847490   -81839.08095661
  entropy T*S    EENTRO =         0.00053095
  eigenvalues    EBANDS =       -34.81071067
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97640050 eV

  energy without entropy =      -10.97693145  energy(sigma->0) =      -10.97657749
  exchange ACFDT corr.  =        -0.00167382  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6492
    SETDIJ:  cpu time      1.2351: real time      1.2406
    TRIAL :  cpu time    155.8625: real time    157.2569
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.8996: real time    159.3071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6861042E-04  (-0.1679553E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020905 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20926039
  -Hartree energ DENC   =      -500.54925831
  -exchange      EXHF   =        26.42017090
  -V(xc)+E(xc)   XCENC  =       -66.91465838
  PAW double counting   =     81920.84382043   -81840.07632051
  entropy T*S    EENTRO =         0.00053351
  eigenvalues    EBANDS =       -34.81944775
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646911 eV

  energy without entropy =      -10.97700262  energy(sigma->0) =      -10.97664695
  exchange ACFDT corr.  =        -0.00168682  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6489
    SETDIJ:  cpu time      1.2375: real time      1.2433
    TRIAL :  cpu time    155.8455: real time    157.2501
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1556: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    157.8845: real time    159.3020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1502990E-04  (-0.9227727E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020903 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20926039
  -Hartree energ DENC   =      -500.55160741
  -exchange      EXHF   =        26.42019365
  -V(xc)+E(xc)   XCENC  =       -66.91465216
  PAW double counting   =     81920.82836084   -81840.06086007
  entropy T*S    EENTRO =         0.00054644
  eigenvalues    EBANDS =       -34.81714604
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648414 eV

  energy without entropy =      -10.97703059  energy(sigma->0) =      -10.97666629
  exchange ACFDT corr.  =        -0.00168544  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6495
    SETDIJ:  cpu time      1.2312: real time      1.2367
    TRIAL :  cpu time    155.9921: real time    157.3679
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    158.0259: real time    159.4146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1503254E-04  (-0.6951094E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020903 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20926039
  -Hartree energ DENC   =      -500.55707675
  -exchange      EXHF   =        26.42028820
  -V(xc)+E(xc)   XCENC  =       -66.91462740
  PAW double counting   =     81920.40881257   -81839.64129967
  entropy T*S    EENTRO =         0.00054492
  eigenvalues    EBANDS =       -34.81183612
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649918 eV

  energy without entropy =      -10.97704410  energy(sigma->0) =      -10.97668082
  exchange ACFDT corr.  =        -0.00167850  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6494
    SETDIJ:  cpu time      1.2365: real time      1.2421
    TRIAL :  cpu time    155.6365: real time    157.0212
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1553: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    157.6743: real time    159.0721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5987793E-05  (-0.2375276E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020903 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20926039
  -Hartree energ DENC   =      -500.55625290
  -exchange      EXHF   =        26.42028036
  -V(xc)+E(xc)   XCENC  =       -66.91462961
  PAW double counting   =     81920.52575096   -81839.75823965
  entropy T*S    EENTRO =         0.00053810
  eigenvalues    EBANDS =       -34.81265280
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650516 eV

  energy without entropy =      -10.97704327  energy(sigma->0) =      -10.97668453
  exchange ACFDT corr.  =        -0.00167930  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6499
    SETDIJ:  cpu time      1.2371: real time      1.2426
    TRIAL :  cpu time    155.7852: real time    157.1623
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    155.8375: real time    157.2083
    CHARGE:  cpu time      0.1549: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    313.6619: real time    316.4229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3109220E-05  (-0.2580201E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020902 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.20926039
  -Hartree energ DENC   =      -500.55320494
  -exchange      EXHF   =        26.42023985
  -V(xc)+E(xc)   XCENC  =       -66.91464203
  PAW double counting   =     81920.85647209   -81840.08897073
  entropy T*S    EENTRO =         0.00053889
  eigenvalues    EBANDS =       -34.81562781
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650827 eV

  energy without entropy =      -10.97704716  energy(sigma->0) =      -10.97668790
  exchange ACFDT corr.  =        -0.00168295  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0557


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4817       2 -70.3960       3 -70.3986       4 -70.4868
 
 
 
 E-fermi :   2.7632     XC(G=0):  -4.7909     alpha+bet : -8.1680

 Fermi energy:         2.7632101277

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3364      1.00000
      2     -10.0047      1.00000
      3      -8.0474      1.00000
      4      -5.2815      1.00000
      5      -1.9541      1.00000
      6       1.9516      1.00000
      7       4.4958     -0.00000
      8       6.5208     -0.00000
      9       6.6805     -0.00000
     10      10.8125      0.00000
     11      10.8545      0.00000
     12      15.5683      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0361      1.00000
      2      -9.7034      1.00000
      3      -7.7440      1.00000
      4      -4.9721      1.00000
      5      -1.6501      1.00000
      6       2.2533      1.00092
      7       4.7525     -0.00000
      8       6.7704     -0.00000
      9       6.9245     -0.00000
     10      10.9560      0.00000
     11      11.0692      0.00000
     12      11.9903      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0361      1.00000
      2      -9.7034      1.00000
      3      -7.7440      1.00000
      4      -4.9721      1.00000
      5      -1.6501      1.00000
      6       2.2533      1.00092
      7       4.7525     -0.00000
      8       6.7704     -0.00000
      9       6.9245     -0.00000
     10      10.9560      0.00000
     11      11.0692      0.00000
     12      11.9903      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0361      1.00000
      2      -9.7034      1.00000
      3      -7.7440      1.00000
      4      -4.9721      1.00000
      5      -1.6501      1.00000
      6       2.2533      1.00092
      7       4.7525     -0.00000
      8       6.7704     -0.00000
      9       6.9245     -0.00000
     10      10.9560      0.00000
     11      11.0692      0.00000
     12      11.9903      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1347      1.00000
      2      -8.7988      1.00000
      3      -6.8335      1.00000
      4      -4.0474      1.00000
      5      -0.7443      1.00000
      6       3.1059     -0.01800
      7       5.4883     -0.00000
      8       7.2268     -0.00000
      9       7.5756     -0.00000
     10       8.1022     -0.00000
     11       8.7779      0.00000
     12      10.4250      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1347      1.00000
      2      -8.7988      1.00000
      3      -6.8335      1.00000
      4      -4.0474      1.00000
      5      -0.7443      1.00000
      6       3.1059     -0.01800
      7       5.4883     -0.00000
      8       7.2268     -0.00000
      9       7.5756     -0.00000
     10       8.1022     -0.00000
     11       8.7779      0.00000
     12      10.4250      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1347      1.00000
      2      -8.7988      1.00000
      3      -6.8335      1.00000
      4      -4.0474      1.00000
      5      -0.7443      1.00000
      6       3.1059     -0.01800
      7       5.4883     -0.00000
      8       7.2268     -0.00000
      9       7.5756     -0.00000
     10       8.1022     -0.00000
     11       8.7779      0.00000
     12      10.4250      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6300      1.00000
      2      -7.2881      1.00000
      3      -5.3149      1.00000
      4      -2.5210      1.00000
      5       0.7163      1.00000
      6       3.2813     -0.00075
      7       4.5084     -0.00000
      8       5.0033     -0.00000
      9       6.4612     -0.00000
     10       6.9381     -0.00000
     11       8.6991      0.00000
     12       8.9553      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6300      1.00000
      2      -7.2881      1.00000
      3      -5.3149      1.00000
      4      -2.5210      1.00000
      5       0.7163      1.00000
      6       3.2813     -0.00075
      7       4.5084     -0.00000
      8       5.0033     -0.00000
      9       6.4612     -0.00000
     10       6.9381     -0.00000
     11       8.6991      0.00000
     12       8.9598      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6300      1.00000
      2      -7.2881      1.00000
      3      -5.3149      1.00000
      4      -2.5210      1.00000
      5       0.7163      1.00000
      6       3.2813     -0.00075
      7       4.5084     -0.00000
      8       5.0033     -0.00000
      9       6.4612     -0.00000
     10       6.9381     -0.00000
     11       8.6991      0.00000
     12       8.9586      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5162      1.00000
      2      -5.1669      1.00000
      3      -3.1990      1.00000
      4      -0.7585      1.00000
      5      -0.2221      1.00000
      6       1.0693      1.00000
      7       2.8585      0.14349
      8       3.0718     -0.02576
      9       5.5227     -0.00000
     10       6.4883     -0.00000
     11       8.2684      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5162      1.00000
      2      -5.1669      1.00000
      3      -3.1990      1.00000
      4      -0.7585      1.00000
      5      -0.2221      1.00000
      6       1.0693      1.00000
      7       2.8585      0.14351
      8       3.0718     -0.02576
      9       5.5227     -0.00000
     10       6.4883     -0.00000
     11       8.2684      0.00000
     12       8.6814      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5162      1.00000
      2      -5.1669      1.00000
      3      -3.1990      1.00000
      4      -0.7585      1.00000
      5      -0.2221      1.00000
      6       1.0693      1.00000
      7       2.8585      0.14349
      8       3.0718     -0.02576
      9       5.5227     -0.00000
     10       6.4883     -0.00000
     11       8.2684      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8069      1.00000
      2      -3.7766      1.00000
      3      -2.4961      1.00000
      4      -2.4431      1.00000
      5      -0.8081      1.00000
      6       0.0398      1.00000
      7       2.3556      1.00708
      8       2.6139      0.97474
      9       5.2586     -0.00000
     10       5.6508     -0.00000
     11       8.4135      0.00000
     12       8.9899      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8069      1.00000
      2      -3.7766      1.00000
      3      -2.4961      1.00000
      4      -2.4431      1.00000
      5      -0.8081      1.00000
      6       0.0398      1.00000
      7       2.3556      1.00707
      8       2.6139      0.97474
      9       5.2586     -0.00000
     10       5.6508     -0.00000
     11       8.4135      0.00000
     12       8.9899      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8069      1.00000
      2      -3.7766      1.00000
      3      -2.4961      1.00000
      4      -2.4431      1.00000
      5      -0.8081      1.00000
      6       0.0398      1.00000
      7       2.3556      1.00708
      8       2.6139      0.97474
      9       5.2586     -0.00000
     10       5.6508     -0.00000
     11       8.4135      0.00000
     12       8.9899      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4353      1.00000
      2      -9.1004      1.00000
      3      -7.1371      1.00000
      4      -4.3550      1.00000
      5      -1.0451      1.00000
      6       2.8319      0.22805
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9354      0.00000
     11       9.9718      0.00000
     12      10.8591      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4353      1.00000
      2      -9.1004      1.00000
      3      -7.1371      1.00000
      4      -4.3550      1.00000
      5      -1.0451      1.00000
      6       2.8319      0.22804
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9354      0.00000
     11       9.9718      0.00000
     12      10.8579      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4353      1.00000
      2      -9.1004      1.00000
      3      -7.1371      1.00000
      4      -4.3550      1.00000
      5      -1.0451      1.00000
      6       2.8319      0.22804
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9354      0.00000
     11       9.9718      0.00000
     12      10.8602      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8930      1.00000
      3      -5.9224      1.00000
      4      -3.1275      1.00000
      5       0.1488      1.00000
      6       3.8525     -0.00000
      7       5.6170     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0082     -0.00000
     11       8.3988      0.00000
     12       8.5537      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8930      1.00000
      3      -5.9224      1.00000
      4      -3.1275      1.00000
      5       0.1488      1.00000
      6       3.8525     -0.00000
      7       5.6170     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0082     -0.00000
     11       8.3988      0.00000
     12       8.5537      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8930      1.00000
      3      -5.9224      1.00000
      4      -3.1275      1.00000
      5       0.1488      1.00000
      6       3.8525     -0.00000
      7       5.6170     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0082     -0.00000
     11       8.3988      0.00000
     12       8.5537      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8930      1.00000
      3      -5.9224      1.00000
      4      -3.1275      1.00000
      5       0.1488      1.00000
      6       3.8525     -0.00000
      7       5.6170     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0082     -0.00000
     11       8.3988      0.00000
     12       8.5537      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8930      1.00000
      3      -5.9224      1.00000
      4      -3.1275      1.00000
      5       0.1488      1.00000
      6       3.8525     -0.00000
      7       5.6170     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0082     -0.00000
     11       8.3988      0.00000
     12       8.5537      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8930      1.00000
      3      -5.9224      1.00000
      4      -3.1275      1.00000
      5       0.1488      1.00000
      6       3.8525     -0.00000
      7       5.6170     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0082     -0.00000
     11       8.3988      0.00000
     12       8.5537      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4231      1.00000
      2      -6.0770      1.00000
      3      -4.1013      1.00000
      4      -1.3304      1.00000
      5       1.3694      1.00000
      6       2.1578      1.00008
      7       3.1386     -0.01172
      8       4.8934     -0.00000
      9       5.6088     -0.00000
     10       7.0889     -0.00000
     11       7.4583     -0.00000
     12       8.0175     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4231      1.00000
      2      -6.0770      1.00000
      3      -4.1013      1.00000
      4      -1.3304      1.00000
      5       1.3694      1.00000
      6       2.1578      1.00008
      7       3.1386     -0.01172
      8       4.8934     -0.00000
      9       5.6088     -0.00000
     10       7.0889     -0.00000
     11       7.4583     -0.00000
     12       8.0175     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4231      1.00000
      2      -6.0770      1.00000
      3      -4.1013      1.00000
      4      -1.3304      1.00000
      5       1.3694      1.00000
      6       2.1578      1.00008
      7       3.1386     -0.01172
      8       4.8934     -0.00000
      9       5.6088     -0.00000
     10       7.0889     -0.00000
     11       7.4583     -0.00000
     12       8.0175     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4231      1.00000
      2      -6.0770      1.00000
      3      -4.1013      1.00000
      4      -1.3304      1.00000
      5       1.3694      1.00000
      6       2.1578      1.00008
      7       3.1386     -0.01172
      8       4.8934     -0.00000
      9       5.6088     -0.00000
     10       7.0889     -0.00000
     11       7.4583     -0.00000
     12       8.0175     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4231      1.00000
      2      -6.0770      1.00000
      3      -4.1013      1.00000
      4      -1.3304      1.00000
      5       1.3694      1.00000
      6       2.1578      1.00008
      7       3.1386     -0.01172
      8       4.8934     -0.00000
      9       5.6088     -0.00000
     10       7.0889     -0.00000
     11       7.4583     -0.00000
     12       8.0175     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4231      1.00000
      2      -6.0770      1.00000
      3      -4.1013      1.00000
      4      -1.3304      1.00000
      5       1.3694      1.00000
      6       2.1578      1.00008
      7       3.1386     -0.01172
      8       4.8934     -0.00000
      9       5.6088     -0.00000
     10       7.0889     -0.00000
     11       7.4583     -0.00000
     12       8.0175     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0015      1.00000
      2      -3.6551      1.00000
      3      -1.9931      1.00000
      4      -1.7580      1.00000
      5      -0.6189      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1085     -0.00000
      9       4.3473     -0.00000
     10       6.5862     -0.00000
     11       7.0443     -0.00000
     12       7.8129     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0015      1.00000
      2      -3.6551      1.00000
      3      -1.9931      1.00000
      4      -1.7580      1.00000
      5      -0.6189      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1085     -0.00000
      9       4.3473     -0.00000
     10       6.5862     -0.00000
     11       7.0443     -0.00000
     12       7.8129     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0015      1.00000
      2      -3.6551      1.00000
      3      -1.9931      1.00000
      4      -1.7580      1.00000
      5      -0.6189      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1085     -0.00000
      9       4.3473     -0.00000
     10       6.5862     -0.00000
     11       7.0443     -0.00000
     12       7.8129     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0015      1.00000
      2      -3.6551      1.00000
      3      -1.9931      1.00000
      4      -1.7580      1.00000
      5      -0.6189      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1085     -0.00000
      9       4.3473     -0.00000
     10       6.5862     -0.00000
     11       7.0443     -0.00000
     12       7.8129     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0015      1.00000
      2      -3.6551      1.00000
      3      -1.9931      1.00000
      4      -1.7580      1.00000
      5      -0.6189      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1085     -0.00000
      9       4.3473     -0.00000
     10       6.5862     -0.00000
     11       7.0443     -0.00000
     12       7.8129     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0015      1.00000
      2      -3.6551      1.00000
      3      -1.9931      1.00000
      4      -1.7580      1.00000
      5      -0.6189      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1085     -0.00000
      9       4.3473     -0.00000
     10       6.5862     -0.00000
     11       7.0443     -0.00000
     12       7.8129     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7250      1.00000
      2      -6.3804      1.00000
      3      -4.4040      1.00000
      4      -1.6140      1.00000
      5       1.5657      1.00000
      6       4.0087     -0.00000
      7       4.2647     -0.00000
      8       5.2901     -0.00000
      9       5.5121     -0.00000
     10       5.9891     -0.00000
     11       7.0960     -0.00000
     12       7.3953     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7250      1.00000
      2      -6.3804      1.00000
      3      -4.4040      1.00000
      4      -1.6140      1.00000
      5       1.5657      1.00000
      6       4.0087     -0.00000
      7       4.2647     -0.00000
      8       5.2901     -0.00000
      9       5.5121     -0.00000
     10       5.9891     -0.00000
     11       7.0960     -0.00000
     12       7.3953     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7250      1.00000
      2      -6.3804      1.00000
      3      -4.4040      1.00000
      4      -1.6140      1.00000
      5       1.5657      1.00000
      6       4.0087     -0.00000
      7       4.2647     -0.00000
      8       5.2901     -0.00000
      9       5.5121     -0.00000
     10       5.9891     -0.00000
     11       7.0960     -0.00000
     12       7.3953     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6068      1.00000
      2      -4.2596      1.00000
      3      -2.2982      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1679     -0.00729
      8       3.6693     -0.00000
      9       4.0107     -0.00000
     10       4.8315     -0.00000
     11       6.3503     -0.00000
     12       6.8982     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6068      1.00000
      2      -4.2596      1.00000
      3      -2.2982      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1679     -0.00729
      8       3.6693     -0.00000
      9       4.0107     -0.00000
     10       4.8315     -0.00000
     11       6.3503     -0.00000
     12       6.8982     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6068      1.00000
      2      -4.2596      1.00000
      3      -2.2982      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1679     -0.00729
      8       3.6693     -0.00000
      9       4.0107     -0.00000
     10       4.8315     -0.00000
     11       6.3503     -0.00000
     12       6.8982     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6068      1.00000
      2      -4.2596      1.00000
      3      -2.2982      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1679     -0.00729
      8       3.6693     -0.00000
      9       4.0107     -0.00000
     10       4.8315     -0.00000
     11       6.3503     -0.00000
     12       6.8982     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6068      1.00000
      2      -4.2596      1.00000
      3      -2.2982      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1679     -0.00729
      8       3.6693     -0.00000
      9       4.0107     -0.00000
     10       4.8315     -0.00000
     11       6.3503     -0.00000
     12       6.8982     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6068      1.00000
      2      -4.2596      1.00000
      3      -2.2982      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1679     -0.00729
      8       3.6693     -0.00000
      9       4.0107     -0.00000
     10       4.8315     -0.00000
     11       6.3503     -0.00000
     12       6.8982     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9017      1.00000
      2      -2.8630      1.00000
      3      -1.5985      1.00000
      4      -1.5552      1.00000
      5       0.0515      1.00000
      6       0.9187      1.00000
      7       2.7068      0.72364
      8       2.9729     -0.02925
      9       3.8377     -0.00000
     10       4.7715     -0.00000
     11       6.1539     -0.00000
     12       6.4683     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9017      1.00000
      2      -2.8630      1.00000
      3      -1.5985      1.00000
      4      -1.5552      1.00000
      5       0.0515      1.00000
      6       0.9187      1.00000
      7       2.7068      0.72364
      8       2.9729     -0.02925
      9       3.8377     -0.00000
     10       4.7715     -0.00000
     11       6.1539     -0.00000
     12       6.4683     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9017      1.00000
      2      -2.8630      1.00000
      3      -1.5985      1.00000
      4      -1.5552      1.00000
      5       0.0515      1.00000
      6       0.9187      1.00000
      7       2.7068      0.72364
      8       2.9729     -0.02925
      9       3.8377     -0.00000
     10       4.7715     -0.00000
     11       6.1539     -0.00000
     12       6.4683     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1819      1.00000
      2      -1.8565      1.00000
      3      -0.2204      1.00000
      4      -0.1857      1.00000
      5      -0.0609      1.00000
      6       0.9795      1.00000
      7       1.2744      1.00000
      8       2.4501      1.02461
      9       3.6647     -0.00000
     10       3.8160     -0.00000
     11       5.9482     -0.00000
     12       6.1390     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1819      1.00000
      2      -1.8565      1.00000
      3      -0.2204      1.00000
      4      -0.1857      1.00000
      5      -0.0609      1.00000
      6       0.9795      1.00000
      7       1.2744      1.00000
      8       2.4501      1.02461
      9       3.6647     -0.00000
     10       3.8160     -0.00000
     11       5.9481     -0.00000
     12       6.1016     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1819      1.00000
      2      -1.8565      1.00000
      3      -0.2204      1.00000
      4      -0.1857      1.00000
      5      -0.0609      1.00000
      6       0.9795      1.00000
      7       1.2744      1.00000
      8       2.4501      1.02461
      9       3.6647     -0.00000
     10       3.8160     -0.00000
     11       5.9481     -0.00000
     12       6.1384     -0.00000
 Fermi energy:         2.7632101277

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3364      1.00000
      2     -10.0047      1.00000
      3      -8.0474      1.00000
      4      -5.2815      1.00000
      5      -1.9541      1.00000
      6       1.9516      1.00000
      7       4.4958     -0.00000
      8       6.5208     -0.00000
      9       6.6805     -0.00000
     10      10.8125      0.00000
     11      10.8545      0.00000
     12      15.5970      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0361      1.00000
      2      -9.7034      1.00000
      3      -7.7440      1.00000
      4      -4.9721      1.00000
      5      -1.6501      1.00000
      6       2.2533      1.00092
      7       4.7525     -0.00000
      8       6.7704     -0.00000
      9       6.9245     -0.00000
     10      10.9560      0.00000
     11      11.0692      0.00000
     12      11.9903      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0361      1.00000
      2      -9.7034      1.00000
      3      -7.7440      1.00000
      4      -4.9721      1.00000
      5      -1.6501      1.00000
      6       2.2533      1.00092
      7       4.7525     -0.00000
      8       6.7704     -0.00000
      9       6.9245     -0.00000
     10      10.9560      0.00000
     11      11.0692      0.00000
     12      11.9903      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0361      1.00000
      2      -9.7034      1.00000
      3      -7.7440      1.00000
      4      -4.9721      1.00000
      5      -1.6501      1.00000
      6       2.2533      1.00092
      7       4.7525     -0.00000
      8       6.7704     -0.00000
      9       6.9245     -0.00000
     10      10.9560      0.00000
     11      11.0692      0.00000
     12      11.9903      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1347      1.00000
      2      -8.7988      1.00000
      3      -6.8335      1.00000
      4      -4.0474      1.00000
      5      -0.7443      1.00000
      6       3.1059     -0.01800
      7       5.4883     -0.00000
      8       7.2268     -0.00000
      9       7.5756     -0.00000
     10       8.1022     -0.00000
     11       8.7779      0.00000
     12      10.4250      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1347      1.00000
      2      -8.7988      1.00000
      3      -6.8335      1.00000
      4      -4.0474      1.00000
      5      -0.7443      1.00000
      6       3.1059     -0.01800
      7       5.4883     -0.00000
      8       7.2268     -0.00000
      9       7.5756     -0.00000
     10       8.1022     -0.00000
     11       8.7779      0.00000
     12      10.4250      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1347      1.00000
      2      -8.7988      1.00000
      3      -6.8335      1.00000
      4      -4.0474      1.00000
      5      -0.7443      1.00000
      6       3.1059     -0.01800
      7       5.4883     -0.00000
      8       7.2268     -0.00000
      9       7.5756     -0.00000
     10       8.1022     -0.00000
     11       8.7779      0.00000
     12      10.4250      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6300      1.00000
      2      -7.2881      1.00000
      3      -5.3149      1.00000
      4      -2.5210      1.00000
      5       0.7163      1.00000
      6       3.2813     -0.00075
      7       4.5084     -0.00000
      8       5.0033     -0.00000
      9       6.4612     -0.00000
     10       6.9381     -0.00000
     11       8.6991      0.00000
     12       9.0242      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6300      1.00000
      2      -7.2881      1.00000
      3      -5.3149      1.00000
      4      -2.5210      1.00000
      5       0.7163      1.00000
      6       3.2813     -0.00075
      7       4.5084     -0.00000
      8       5.0033     -0.00000
      9       6.4612     -0.00000
     10       6.9381     -0.00000
     11       8.6991      0.00000
     12       9.0202      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6300      1.00000
      2      -7.2881      1.00000
      3      -5.3149      1.00000
      4      -2.5210      1.00000
      5       0.7163      1.00000
      6       3.2813     -0.00075
      7       4.5084     -0.00000
      8       5.0033     -0.00000
      9       6.4612     -0.00000
     10       6.9381     -0.00000
     11       8.6991      0.00000
     12       8.9967      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5162      1.00000
      2      -5.1669      1.00000
      3      -3.1990      1.00000
      4      -0.7585      1.00000
      5      -0.2221      1.00000
      6       1.0693      1.00000
      7       2.8585      0.14349
      8       3.0718     -0.02576
      9       5.5227     -0.00000
     10       6.4883     -0.00000
     11       8.2684      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5162      1.00000
      2      -5.1669      1.00000
      3      -3.1990      1.00000
      4      -0.7585      1.00000
      5      -0.2221      1.00000
      6       1.0693      1.00000
      7       2.8585      0.14350
      8       3.0718     -0.02576
      9       5.5227     -0.00000
     10       6.4883     -0.00000
     11       8.2684      0.00000
     12       8.6814      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5162      1.00000
      2      -5.1669      1.00000
      3      -3.1990      1.00000
      4      -0.7585      1.00000
      5      -0.2221      1.00000
      6       1.0693      1.00000
      7       2.8585      0.14350
      8       3.0718     -0.02576
      9       5.5227     -0.00000
     10       6.4883     -0.00000
     11       8.2684      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8069      1.00000
      2      -3.7766      1.00000
      3      -2.4961      1.00000
      4      -2.4431      1.00000
      5      -0.8081      1.00000
      6       0.0398      1.00000
      7       2.3556      1.00708
      8       2.6139      0.97474
      9       5.2586     -0.00000
     10       5.6508     -0.00000
     11       8.4135      0.00000
     12       8.9899      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8069      1.00000
      2      -3.7766      1.00000
      3      -2.4961      1.00000
      4      -2.4431      1.00000
      5      -0.8081      1.00000
      6       0.0398      1.00000
      7       2.3556      1.00707
      8       2.6139      0.97474
      9       5.2586     -0.00000
     10       5.6508     -0.00000
     11       8.4135      0.00000
     12       8.9899      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8069      1.00000
      2      -3.7766      1.00000
      3      -2.4961      1.00000
      4      -2.4431      1.00000
      5      -0.8081      1.00000
      6       0.0398      1.00000
      7       2.3556      1.00708
      8       2.6139      0.97474
      9       5.2586     -0.00000
     10       5.6508     -0.00000
     11       8.4135      0.00000
     12       8.9899      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4353      1.00000
      2      -9.1004      1.00000
      3      -7.1371      1.00000
      4      -4.3550      1.00000
      5      -1.0451      1.00000
      6       2.8319      0.22805
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9354      0.00000
     11       9.9718      0.00000
     12      10.8513      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4353      1.00000
      2      -9.1004      1.00000
      3      -7.1371      1.00000
      4      -4.3550      1.00000
      5      -1.0451      1.00000
      6       2.8319      0.22805
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9354      0.00000
     11       9.9718      0.00000
     12      10.8442      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4353      1.00000
      2      -9.1004      1.00000
      3      -7.1371      1.00000
      4      -4.3550      1.00000
      5      -1.0451      1.00000
      6       2.8319      0.22805
      7       5.2549     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9354      0.00000
     11       9.9718      0.00000
     12      10.8488      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8930      1.00000
      3      -5.9224      1.00000
      4      -3.1275      1.00000
      5       0.1488      1.00000
      6       3.8525     -0.00000
      7       5.6170     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0082     -0.00000
     11       8.3988      0.00000
     12       8.5537      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8930      1.00000
      3      -5.9224      1.00000
      4      -3.1275      1.00000
      5       0.1488      1.00000
      6       3.8525     -0.00000
      7       5.6170     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0082     -0.00000
     11       8.3988      0.00000
     12       8.5537      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8930      1.00000
      3      -5.9224      1.00000
      4      -3.1275      1.00000
      5       0.1488      1.00000
      6       3.8525     -0.00000
      7       5.6170     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0082     -0.00000
     11       8.3988      0.00000
     12       8.5537      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8930      1.00000
      3      -5.9224      1.00000
      4      -3.1275      1.00000
      5       0.1488      1.00000
      6       3.8525     -0.00000
      7       5.6170     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0082     -0.00000
     11       8.3988      0.00000
     12       8.5537      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8930      1.00000
      3      -5.9224      1.00000
      4      -3.1275      1.00000
      5       0.1488      1.00000
      6       3.8525     -0.00000
      7       5.6170     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0082     -0.00000
     11       8.3988      0.00000
     12       8.5537      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2323      1.00000
      2      -7.8930      1.00000
      3      -5.9224      1.00000
      4      -3.1275      1.00000
      5       0.1488      1.00000
      6       3.8525     -0.00000
      7       5.6170     -0.00000
      8       6.4163     -0.00000
      9       6.9396     -0.00000
     10       8.0082     -0.00000
     11       8.3988      0.00000
     12       8.5537      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4231      1.00000
      2      -6.0770      1.00000
      3      -4.1013      1.00000
      4      -1.3304      1.00000
      5       1.3694      1.00000
      6       2.1578      1.00008
      7       3.1386     -0.01172
      8       4.8934     -0.00000
      9       5.6088     -0.00000
     10       7.0889     -0.00000
     11       7.4583     -0.00000
     12       8.0175     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4231      1.00000
      2      -6.0770      1.00000
      3      -4.1013      1.00000
      4      -1.3304      1.00000
      5       1.3694      1.00000
      6       2.1578      1.00008
      7       3.1386     -0.01172
      8       4.8934     -0.00000
      9       5.6087     -0.00000
     10       7.0889     -0.00000
     11       7.4583     -0.00000
     12       8.0175     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4231      1.00000
      2      -6.0770      1.00000
      3      -4.1013      1.00000
      4      -1.3304      1.00000
      5       1.3694      1.00000
      6       2.1578      1.00008
      7       3.1386     -0.01172
      8       4.8934     -0.00000
      9       5.6087     -0.00000
     10       7.0889     -0.00000
     11       7.4583     -0.00000
     12       8.0175     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4231      1.00000
      2      -6.0770      1.00000
      3      -4.1013      1.00000
      4      -1.3304      1.00000
      5       1.3694      1.00000
      6       2.1578      1.00008
      7       3.1386     -0.01172
      8       4.8934     -0.00000
      9       5.6087     -0.00000
     10       7.0889     -0.00000
     11       7.4583     -0.00000
     12       8.0175     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4231      1.00000
      2      -6.0770      1.00000
      3      -4.1013      1.00000
      4      -1.3304      1.00000
      5       1.3694      1.00000
      6       2.1578      1.00008
      7       3.1386     -0.01172
      8       4.8934     -0.00000
      9       5.6088     -0.00000
     10       7.0889     -0.00000
     11       7.4583     -0.00000
     12       8.0175     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4231      1.00000
      2      -6.0770      1.00000
      3      -4.1013      1.00000
      4      -1.3304      1.00000
      5       1.3694      1.00000
      6       2.1578      1.00008
      7       3.1386     -0.01172
      8       4.8934     -0.00000
      9       5.6087     -0.00000
     10       7.0889     -0.00000
     11       7.4583     -0.00000
     12       8.0175     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0015      1.00000
      2      -3.6551      1.00000
      3      -1.9931      1.00000
      4      -1.7580      1.00000
      5      -0.6189      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1085     -0.00000
      9       4.3473     -0.00000
     10       6.5862     -0.00000
     11       7.0443     -0.00000
     12       7.8129     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0015      1.00000
      2      -3.6551      1.00000
      3      -1.9931      1.00000
      4      -1.7580      1.00000
      5      -0.6189      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1085     -0.00000
      9       4.3473     -0.00000
     10       6.5862     -0.00000
     11       7.0443     -0.00000
     12       7.8129     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0015      1.00000
      2      -3.6551      1.00000
      3      -1.9931      1.00000
      4      -1.7580      1.00000
      5      -0.6189      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1085     -0.00000
      9       4.3473     -0.00000
     10       6.5862     -0.00000
     11       7.0443     -0.00000
     12       7.8129     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0015      1.00000
      2      -3.6551      1.00000
      3      -1.9931      1.00000
      4      -1.7580      1.00000
      5      -0.6189      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1085     -0.00000
      9       4.3473     -0.00000
     10       6.5862     -0.00000
     11       7.0443     -0.00000
     12       7.8129     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0015      1.00000
      2      -3.6551      1.00000
      3      -1.9931      1.00000
      4      -1.7580      1.00000
      5      -0.6189      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1085     -0.00000
      9       4.3473     -0.00000
     10       6.5862     -0.00000
     11       7.0443     -0.00000
     12       7.8129     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0015      1.00000
      2      -3.6551      1.00000
      3      -1.9931      1.00000
      4      -1.7580      1.00000
      5      -0.6189      1.00000
      6       1.0837      1.00000
      7       1.7260      1.00000
      8       4.1085     -0.00000
      9       4.3473     -0.00000
     10       6.5862     -0.00000
     11       7.0443     -0.00000
     12       7.8129     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7250      1.00000
      2      -6.3804      1.00000
      3      -4.4040      1.00000
      4      -1.6140      1.00000
      5       1.5657      1.00000
      6       4.0087     -0.00000
      7       4.2647     -0.00000
      8       5.2901     -0.00000
      9       5.5121     -0.00000
     10       5.9891     -0.00000
     11       7.0960     -0.00000
     12       7.3953     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7250      1.00000
      2      -6.3804      1.00000
      3      -4.4040      1.00000
      4      -1.6140      1.00000
      5       1.5657      1.00000
      6       4.0087     -0.00000
      7       4.2647     -0.00000
      8       5.2901     -0.00000
      9       5.5121     -0.00000
     10       5.9891     -0.00000
     11       7.0960     -0.00000
     12       7.3953     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7250      1.00000
      2      -6.3804      1.00000
      3      -4.4040      1.00000
      4      -1.6140      1.00000
      5       1.5657      1.00000
      6       4.0087     -0.00000
      7       4.2647     -0.00000
      8       5.2901     -0.00000
      9       5.5121     -0.00000
     10       5.9891     -0.00000
     11       7.0960     -0.00000
     12       7.3953     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6068      1.00000
      2      -4.2596      1.00000
      3      -2.2982      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1679     -0.00729
      8       3.6693     -0.00000
      9       4.0107     -0.00000
     10       4.8315     -0.00000
     11       6.3503     -0.00000
     12       6.8982     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6068      1.00000
      2      -4.2596      1.00000
      3      -2.2982      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1679     -0.00729
      8       3.6693     -0.00000
      9       4.0107     -0.00000
     10       4.8315     -0.00000
     11       6.3503     -0.00000
     12       6.8982     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6068      1.00000
      2      -4.2596      1.00000
      3      -2.2982      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1679     -0.00729
      8       3.6693     -0.00000
      9       4.0107     -0.00000
     10       4.8315     -0.00000
     11       6.3503     -0.00000
     12       6.8982     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6068      1.00000
      2      -4.2596      1.00000
      3      -2.2982      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1679     -0.00729
      8       3.6693     -0.00000
      9       4.0107     -0.00000
     10       4.8315     -0.00000
     11       6.3503     -0.00000
     12       6.8982     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6068      1.00000
      2      -4.2596      1.00000
      3      -2.2982      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1679     -0.00729
      8       3.6693     -0.00000
      9       4.0107     -0.00000
     10       4.8315     -0.00000
     11       6.3503     -0.00000
     12       6.8982     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6068      1.00000
      2      -4.2596      1.00000
      3      -2.2982      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9033      1.00000
      7       3.1679     -0.00729
      8       3.6693     -0.00000
      9       4.0107     -0.00000
     10       4.8315     -0.00000
     11       6.3503     -0.00000
     12       6.8982     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9017      1.00000
      2      -2.8630      1.00000
      3      -1.5985      1.00000
      4      -1.5552      1.00000
      5       0.0515      1.00000
      6       0.9187      1.00000
      7       2.7068      0.72364
      8       2.9729     -0.02925
      9       3.8377     -0.00000
     10       4.7715     -0.00000
     11       6.1539     -0.00000
     12       6.4683     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9017      1.00000
      2      -2.8630      1.00000
      3      -1.5985      1.00000
      4      -1.5552      1.00000
      5       0.0515      1.00000
      6       0.9187      1.00000
      7       2.7068      0.72364
      8       2.9729     -0.02925
      9       3.8377     -0.00000
     10       4.7715     -0.00000
     11       6.1539     -0.00000
     12       6.4683     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9017      1.00000
      2      -2.8630      1.00000
      3      -1.5985      1.00000
      4      -1.5552      1.00000
      5       0.0515      1.00000
      6       0.9187      1.00000
      7       2.7068      0.72364
      8       2.9729     -0.02925
      9       3.8377     -0.00000
     10       4.7715     -0.00000
     11       6.1539     -0.00000
     12       6.4683     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1819      1.00000
      2      -1.8565      1.00000
      3      -0.2204      1.00000
      4      -0.1857      1.00000
      5      -0.0609      1.00000
      6       0.9795      1.00000
      7       1.2744      1.00000
      8       2.4501      1.02461
      9       3.6647     -0.00000
     10       3.8160     -0.00000
     11       5.9482     -0.00000
     12       6.1491     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1819      1.00000
      2      -1.8565      1.00000
      3      -0.2204      1.00000
      4      -0.1857      1.00000
      5      -0.0609      1.00000
      6       0.9795      1.00000
      7       1.2744      1.00000
      8       2.4501      1.02461
      9       3.6647     -0.00000
     10       3.8160     -0.00000
     11       5.9482     -0.00000
     12       6.1554     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1819      1.00000
      2      -1.8565      1.00000
      3      -0.2204      1.00000
      4      -0.1857      1.00000
      5      -0.0609      1.00000
      6       0.9795      1.00000
      7       1.2744      1.00000
      8       2.4501      1.02461
      9       3.6647     -0.00000
     10       3.8160     -0.00000
     11       5.9482     -0.00000
     12       6.1594     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471   0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000   0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.804  23.560   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.399 -62.168  -0.000  -0.125   0.000   0.000  -0.014  -0.000
-62.168  33.204   0.000   0.058  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099   0.000  -0.000  -0.325  -0.000   0.000
 -0.125   0.058   0.000   1.662   0.000  -0.000  -0.255  -0.000
  0.000  -0.000  -0.000   0.000   2.099   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  -0.255  -0.000   0.000   0.039   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      0.0014: real time      0.0014
    FORHF :  cpu time    114.7270: real time    115.6507
    FORNL :  cpu time      0.3440: real time      0.3489
    FORCOR:  cpu time      1.8865: real time      1.8980
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.653E-05 -.508E-05 0.155E+03   0.411E-13 0.247E-13 -.154E+03   -.674E-05 0.559E-05 -.113E+01
   0.290E-05 -.548E-06 0.509E+02   -.137E-12 -.794E-13 -.512E+02   -.671E-05 0.783E-07 0.527E+00
   0.298E-05 0.754E-06 -.526E+02   0.135E-12 0.862E-13 0.528E+02   -.188E-05 -.530E-06 -.241E+00
   0.279E-05 -.318E-05 -.153E+03   -.387E-13 -.266E-13 0.153E+03   -.433E-05 0.337E-05 0.827E+00
 -----------------------------------------------------------------------------------------------
   0.192E-04 -.672E-05 0.316E-01   0.721E-15 0.484E-14 0.284E-13   -.197E-04 0.850E-05 -.124E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.166981
      1.42873      0.82488      2.33311        -0.000003     -0.000001      0.156782
      2.85746      1.64976      4.65908         0.000002     -0.000000      0.003621
      0.00000      0.00000      7.05633        -0.000001     -0.000000      0.006578
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000002      0.019430


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97650827 eV

  energy  without entropy=      -10.97704716  energy(sigma->0) =      -10.97668790
 
 d Force =-0.1810735E-06[-0.141E-06,-0.221E-06]  d Energy =-0.1744629E-06-0.661E-08
 d Force =-0.3046533E-02[-0.305E-02,-0.305E-02]  d Ewald  =-0.3046533E-02-0.205E-11


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


    POTLOK:  cpu time      1.8798: real time      1.8914


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.272E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0135
 eigenvalue spectrum of G is  0.0135


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


    WAVPRE:  cpu time      0.0054: real time      0.0456
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0345: real time      0.0346
    POTLOK:  cpu time      1.8786: real time      1.8908
    EDDIAG:  cpu time    156.2228: real time    157.6102
    CHARGE:  cpu time      0.1550: real time      0.1565
 writing wavefunctions
     LOOP+:  cpu time   1696.2382: real time   1711.4753


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


    POTLOK:  cpu time      0.6454: real time      0.6515
    SETDIJ:  cpu time      1.2365: real time      1.2421
    TRIAL :  cpu time    155.9161: real time    157.3036
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.9615: real time    159.3629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4940223E-03  (-0.1545431E-02)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020928 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.15969236
  -Hartree energ DENC   =      -500.53010797
  -exchange      EXHF   =        26.42023556
  -V(xc)+E(xc)   XCENC  =       -66.91465404
  PAW double counting   =     81919.65753632   -81838.88999381
  entropy T*S    EENTRO =         0.00050690
  eigenvalues    EBANDS =       -34.78871461
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97601114 eV

  energy without entropy =      -10.97651805  energy(sigma->0) =      -10.97618011
  exchange ACFDT corr.  =        -0.00167061  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6496
    SETDIJ:  cpu time      1.2368: real time      1.2424
    TRIAL :  cpu time    156.0300: real time    157.4188
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1559: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    158.0691: real time    159.4713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3428787E-03  (-0.4025893E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020932 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.15969236
  -Hartree energ DENC   =      -500.49872753
  -exchange      EXHF   =        26.41980267
  -V(xc)+E(xc)   XCENC  =       -66.91477503
  PAW double counting   =     81921.53923712   -81840.77171128
  entropy T*S    EENTRO =         0.00050627
  eigenvalues    EBANDS =       -34.81981240
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97635402 eV

  energy without entropy =      -10.97686029  energy(sigma->0) =      -10.97652278
  exchange ACFDT corr.  =        -0.00170023  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2326: real time      1.2383
    TRIAL :  cpu time    156.0072: real time    157.3914
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1571: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time    158.0429: real time    159.4400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3664494E-04  (-0.3973673E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020934 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.15969236
  -Hartree energ DENC   =      -500.49224974
  -exchange      EXHF   =        26.41976331
  -V(xc)+E(xc)   XCENC  =       -66.91478800
  PAW double counting   =     81921.34517840   -81840.57766216
  entropy T*S    EENTRO =         0.00053300
  eigenvalues    EBANDS =       -34.82626425
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97639067 eV

  energy without entropy =      -10.97692366  energy(sigma->0) =      -10.97656833
  exchange ACFDT corr.  =        -0.00170066  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6494
    SETDIJ:  cpu time      1.2324: real time      1.2380
    TRIAL :  cpu time    155.7877: real time    157.1714
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1557: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    157.8219: real time    159.2187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7543605E-04  (-0.1983703E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020937 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.15969236
  -Hartree energ DENC   =      -500.50391675
  -exchange      EXHF   =        26.41993858
  -V(xc)+E(xc)   XCENC  =       -66.91474061
  PAW double counting   =     81920.08865673   -81839.32111379
  entropy T*S    EENTRO =         0.00053317
  eigenvalues    EBANDS =       -34.81494877
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646610 eV

  energy without entropy =      -10.97699927  energy(sigma->0) =      -10.97664382
  exchange ACFDT corr.  =        -0.00168637  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6497
    SETDIJ:  cpu time      1.2326: real time      1.2387
    TRIAL :  cpu time    155.7078: real time    157.0883
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1563: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.7434: real time    159.1371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1762461E-04  (-0.1018608E-03)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020939 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.15969236
  -Hartree energ DENC   =      -500.50818232
  -exchange      EXHF   =        26.41994229
  -V(xc)+E(xc)   XCENC  =       -66.91473794
  PAW double counting   =     81920.09600976   -81839.32846739
  entropy T*S    EENTRO =         0.00052062
  eigenvalues    EBANDS =       -34.81070679
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648373 eV

  energy without entropy =      -10.97700434  energy(sigma->0) =      -10.97665726
  exchange ACFDT corr.  =        -0.00168634  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6502
    SETDIJ:  cpu time      1.2362: real time      1.2419
    TRIAL :  cpu time    155.9028: real time    157.2830
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    157.9413: real time    159.3351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1583756E-04  (-0.8753650E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020938 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.15969236
  -Hartree energ DENC   =      -500.50510779
  -exchange      EXHF   =        26.41985405
  -V(xc)+E(xc)   XCENC  =       -66.91476003
  PAW double counting   =     81920.84757078   -81840.08005799
  entropy T*S    EENTRO =         0.00052138
  eigenvalues    EBANDS =       -34.81364472
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649956 eV

  energy without entropy =      -10.97702094  energy(sigma->0) =      -10.97667336
  exchange ACFDT corr.  =        -0.00169313  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2360: real time      1.2418
    TRIAL :  cpu time    155.7897: real time    157.1814
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.8282: real time    159.2328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7425493E-05  (-0.2580709E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020937 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.15969236
  -Hartree energ DENC   =      -500.50432327
  -exchange      EXHF   =        26.41985575
  -V(xc)+E(xc)   XCENC  =       -66.91475959
  PAW double counting   =     81921.11327787   -81840.34576175
  entropy T*S    EENTRO =         0.00052719
  eigenvalues    EBANDS =       -34.81444289
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650699 eV

  energy without entropy =      -10.97703418  energy(sigma->0) =      -10.97668272
  exchange ACFDT corr.  =        -0.00169276  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6494
    SETDIJ:  cpu time      1.2370: real time      1.2425
    TRIAL :  cpu time    156.0766: real time    157.4700
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    156.0406: real time    157.4150
    CHARGE:  cpu time      0.1560: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    314.1564: real time    316.9372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3035471E-05  (-0.3200539E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020936 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.15969236
  -Hartree energ DENC   =      -500.50506012
  -exchange      EXHF   =        26.41988304
  -V(xc)+E(xc)   XCENC  =       -66.91475038
  PAW double counting   =     81921.16749607   -81840.39996749
  entropy T*S    EENTRO =         0.00052578
  eigenvalues    EBANDS =       -34.81377357
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97651002 eV

  energy without entropy =      -10.97703581  energy(sigma->0) =      -10.97668528
  exchange ACFDT corr.  =        -0.00168969  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1118


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4551       2 -70.3835       3 -70.4110       4 -70.5133
 
 
 
 E-fermi :   2.7631     XC(G=0):  -4.7910     alpha+bet : -8.1680

 Fermi energy:         2.7631212091

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3345      1.00000
      2     -10.0057      1.00000
      3      -8.0481      1.00000
      4      -5.2814      1.00000
      5      -1.9541      1.00000
      6       1.9505      1.00000
      7       4.4958     -0.00000
      8       6.5207     -0.00000
      9       6.6805     -0.00000
     10      10.8125      0.00000
     11      10.8542      0.00000
     12      15.5704      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0342      1.00000
      2      -9.7044      1.00000
      3      -7.7447      1.00000
      4      -4.9720      1.00000
      5      -1.6501      1.00000
      6       2.2523      1.00091
      7       4.7526     -0.00000
      8       6.7703     -0.00000
      9       6.9245     -0.00000
     10      10.9562      0.00000
     11      11.0692      0.00000
     12      11.9920      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0342      1.00000
      2      -9.7044      1.00000
      3      -7.7447      1.00000
      4      -4.9720      1.00000
      5      -1.6501      1.00000
      6       2.2523      1.00091
      7       4.7526     -0.00000
      8       6.7703     -0.00000
      9       6.9245     -0.00000
     10      10.9562      0.00000
     11      11.0692      0.00000
     12      11.9920      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0342      1.00000
      2      -9.7044      1.00000
      3      -7.7447      1.00000
      4      -4.9720      1.00000
      5      -1.6501      1.00000
      6       2.2523      1.00091
      7       4.7526     -0.00000
      8       6.7703     -0.00000
      9       6.9245     -0.00000
     10      10.9562      0.00000
     11      11.0692      0.00000
     12      11.9920      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1328      1.00000
      2      -8.7999      1.00000
      3      -6.8343      1.00000
      4      -4.0473      1.00000
      5      -0.7443      1.00000
      6       3.1050     -0.01807
      7       5.4884     -0.00000
      8       7.2277     -0.00000
      9       7.5756     -0.00000
     10       8.1034     -0.00000
     11       8.7765      0.00000
     12      10.4242      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1328      1.00000
      2      -8.7999      1.00000
      3      -6.8343      1.00000
      4      -4.0473      1.00000
      5      -0.7443      1.00000
      6       3.1050     -0.01807
      7       5.4884     -0.00000
      8       7.2277     -0.00000
      9       7.5756     -0.00000
     10       8.1034     -0.00000
     11       8.7765      0.00000
     12      10.4242      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1328      1.00000
      2      -8.7999      1.00000
      3      -6.8343      1.00000
      4      -4.0473      1.00000
      5      -0.7443      1.00000
      6       3.1050     -0.01807
      7       5.4884     -0.00000
      8       7.2277     -0.00000
      9       7.5756     -0.00000
     10       8.1034     -0.00000
     11       8.7765      0.00000
     12      10.4242      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6281      1.00000
      2      -7.2892      1.00000
      3      -5.3156      1.00000
      4      -2.5209      1.00000
      5       0.7164      1.00000
      6       3.2829     -0.00075
      7       4.5081     -0.00000
      8       5.0018     -0.00000
      9       6.4606     -0.00000
     10       6.9381     -0.00000
     11       8.6991      0.00000
     12       8.9554      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6281      1.00000
      2      -7.2892      1.00000
      3      -5.3156      1.00000
      4      -2.5209      1.00000
      5       0.7164      1.00000
      6       3.2829     -0.00075
      7       4.5081     -0.00000
      8       5.0018     -0.00000
      9       6.4606     -0.00000
     10       6.9381     -0.00000
     11       8.6991      0.00000
     12       8.9596      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6281      1.00000
      2      -7.2892      1.00000
      3      -5.3156      1.00000
      4      -2.5209      1.00000
      5       0.7164      1.00000
      6       3.2829     -0.00075
      7       4.5081     -0.00000
      8       5.0018     -0.00000
      9       6.4606     -0.00000
     10       6.9381     -0.00000
     11       8.6991      0.00000
     12       8.9583      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
      2      -5.1680      1.00000
      3      -3.1997      1.00000
      4      -0.7570      1.00000
      5      -0.2217      1.00000
      6       1.0686      1.00000
      7       2.8582      0.14319
      8       3.0713     -0.02572
      9       5.5227     -0.00000
     10       6.4876     -0.00000
     11       8.2684      0.00000
     12       8.6816      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
      2      -5.1680      1.00000
      3      -3.1997      1.00000
      4      -0.7570      1.00000
      5      -0.2217      1.00000
      6       1.0686      1.00000
      7       2.8582      0.14319
      8       3.0713     -0.02572
      9       5.5227     -0.00000
     10       6.4876     -0.00000
     11       8.2684      0.00000
     12       8.6816      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
      2      -5.1680      1.00000
      3      -3.1997      1.00000
      4      -0.7570      1.00000
      5      -0.2217      1.00000
      6       1.0686      1.00000
      7       2.8582      0.14319
      8       3.0713     -0.02572
      9       5.5227     -0.00000
     10       6.4876     -0.00000
     11       8.2684      0.00000
     12       8.6816      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8047      1.00000
      2      -3.7746      1.00000
      3      -2.4947      1.00000
      4      -2.4469      1.00000
      5      -0.8090      1.00000
      6       0.0393      1.00000
      7       2.3557      1.00706
      8       2.6140      0.97498
      9       5.2585     -0.00000
     10       5.6511     -0.00000
     11       8.4127      0.00000
     12       8.9895      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8047      1.00000
      2      -3.7746      1.00000
      3      -2.4947      1.00000
      4      -2.4469      1.00000
      5      -0.8090      1.00000
      6       0.0393      1.00000
      7       2.3557      1.00706
      8       2.6140      0.97499
      9       5.2585     -0.00000
     10       5.6511     -0.00000
     11       8.4127      0.00000
     12       8.9895      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8047      1.00000
      2      -3.7746      1.00000
      3      -2.4947      1.00000
      4      -2.4469      1.00000
      5      -0.8090      1.00000
      6       0.0393      1.00000
      7       2.3557      1.00706
      8       2.6140      0.97499
      9       5.2585     -0.00000
     10       5.6511     -0.00000
     11       8.4127      0.00000
     12       8.9895      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4333      1.00000
      2      -9.1015      1.00000
      3      -7.1378      1.00000
      4      -4.3549      1.00000
      5      -1.0451      1.00000
      6       2.8310      0.22925
      7       5.2549     -0.00000
      8       7.2495     -0.00000
      9       7.3836     -0.00000
     10       9.9396      0.00000
     11       9.9718      0.00000
     12      10.8609      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4333      1.00000
      2      -9.1015      1.00000
      3      -7.1378      1.00000
      4      -4.3549      1.00000
      5      -1.0451      1.00000
      6       2.8310      0.22925
      7       5.2549     -0.00000
      8       7.2495     -0.00000
      9       7.3836     -0.00000
     10       9.9395      0.00000
     11       9.9718      0.00000
     12      10.8564      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4333      1.00000
      2      -9.1015      1.00000
      3      -7.1378      1.00000
      4      -4.3549      1.00000
      5      -1.0451      1.00000
      6       2.8310      0.22925
      7       5.2549     -0.00000
      8       7.2495     -0.00000
      9       7.3836     -0.00000
     10       9.9395      0.00000
     11       9.9718      0.00000
     12      10.8582      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2304      1.00000
      2      -7.8941      1.00000
      3      -5.9231      1.00000
      4      -3.1274      1.00000
      5       0.1488      1.00000
      6       3.8519     -0.00000
      7       5.6185     -0.00000
      8       6.4169     -0.00000
      9       6.9383     -0.00000
     10       8.0093     -0.00000
     11       8.3986      0.00000
     12       8.5536      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2304      1.00000
      2      -7.8941      1.00000
      3      -5.9231      1.00000
      4      -3.1274      1.00000
      5       0.1488      1.00000
      6       3.8519     -0.00000
      7       5.6185     -0.00000
      8       6.4169     -0.00000
      9       6.9383     -0.00000
     10       8.0093     -0.00000
     11       8.3986      0.00000
     12       8.5536      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2304      1.00000
      2      -7.8941      1.00000
      3      -5.9231      1.00000
      4      -3.1274      1.00000
      5       0.1488      1.00000
      6       3.8519     -0.00000
      7       5.6185     -0.00000
      8       6.4169     -0.00000
      9       6.9383     -0.00000
     10       8.0093     -0.00000
     11       8.3986      0.00000
     12       8.5536      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2304      1.00000
      2      -7.8941      1.00000
      3      -5.9231      1.00000
      4      -3.1274      1.00000
      5       0.1488      1.00000
      6       3.8519     -0.00000
      7       5.6185     -0.00000
      8       6.4169     -0.00000
      9       6.9383     -0.00000
     10       8.0093     -0.00000
     11       8.3986      0.00000
     12       8.5536      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2304      1.00000
      2      -7.8941      1.00000
      3      -5.9231      1.00000
      4      -3.1274      1.00000
      5       0.1488      1.00000
      6       3.8519     -0.00000
      7       5.6185     -0.00000
      8       6.4169     -0.00000
      9       6.9383     -0.00000
     10       8.0093     -0.00000
     11       8.3986      0.00000
     12       8.5536      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2304      1.00000
      2      -7.8941      1.00000
      3      -5.9231      1.00000
      4      -3.1274      1.00000
      5       0.1488      1.00000
      6       3.8519     -0.00000
      7       5.6185     -0.00000
      8       6.4169     -0.00000
      9       6.9383     -0.00000
     10       8.0093     -0.00000
     11       8.3986      0.00000
     12       8.5536      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4211      1.00000
      2      -6.0780      1.00000
      3      -4.1020      1.00000
      4      -1.3303      1.00000
      5       1.3706      1.00000
      6       2.1587      1.00008
      7       3.1376     -0.01172
      8       4.8926     -0.00000
      9       5.6081     -0.00000
     10       7.0902     -0.00000
     11       7.4583     -0.00000
     12       8.0179     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4211      1.00000
      2      -6.0780      1.00000
      3      -4.1020      1.00000
      4      -1.3303      1.00000
      5       1.3706      1.00000
      6       2.1587      1.00008
      7       3.1376     -0.01172
      8       4.8926     -0.00000
      9       5.6081     -0.00000
     10       7.0902     -0.00000
     11       7.4583     -0.00000
     12       8.0179     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4211      1.00000
      2      -6.0780      1.00000
      3      -4.1020      1.00000
      4      -1.3303      1.00000
      5       1.3706      1.00000
      6       2.1587      1.00008
      7       3.1376     -0.01172
      8       4.8926     -0.00000
      9       5.6081     -0.00000
     10       7.0902     -0.00000
     11       7.4583     -0.00000
     12       8.0179     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4211      1.00000
      2      -6.0780      1.00000
      3      -4.1020      1.00000
      4      -1.3303      1.00000
      5       1.3706      1.00000
      6       2.1587      1.00008
      7       3.1376     -0.01172
      8       4.8926     -0.00000
      9       5.6081     -0.00000
     10       7.0902     -0.00000
     11       7.4583     -0.00000
     12       8.0179     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4211      1.00000
      2      -6.0780      1.00000
      3      -4.1020      1.00000
      4      -1.3303      1.00000
      5       1.3706      1.00000
      6       2.1587      1.00008
      7       3.1376     -0.01172
      8       4.8926     -0.00000
      9       5.6081     -0.00000
     10       7.0902     -0.00000
     11       7.4583     -0.00000
     12       8.0179     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4211      1.00000
      2      -6.0780      1.00000
      3      -4.1020      1.00000
      4      -1.3303      1.00000
      5       1.3706      1.00000
      6       2.1587      1.00008
      7       3.1376     -0.01172
      8       4.8926     -0.00000
      9       5.6081     -0.00000
     10       7.0902     -0.00000
     11       7.4583     -0.00000
     12       8.0179     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9995      1.00000
      2      -3.6562      1.00000
      3      -1.9904      1.00000
      4      -1.7594      1.00000
      5      -0.6199      1.00000
      6       1.0835      1.00000
      7       1.7256      1.00000
      8       4.1088     -0.00000
      9       4.3472     -0.00000
     10       6.5877     -0.00000
     11       7.0443     -0.00000
     12       7.8128     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9995      1.00000
      2      -3.6562      1.00000
      3      -1.9904      1.00000
      4      -1.7594      1.00000
      5      -0.6199      1.00000
      6       1.0835      1.00000
      7       1.7256      1.00000
      8       4.1088     -0.00000
      9       4.3472     -0.00000
     10       6.5877     -0.00000
     11       7.0443     -0.00000
     12       7.8128     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9995      1.00000
      2      -3.6562      1.00000
      3      -1.9904      1.00000
      4      -1.7594      1.00000
      5      -0.6199      1.00000
      6       1.0835      1.00000
      7       1.7256      1.00000
      8       4.1088     -0.00000
      9       4.3472     -0.00000
     10       6.5877     -0.00000
     11       7.0443     -0.00000
     12       7.8128     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9995      1.00000
      2      -3.6562      1.00000
      3      -1.9904      1.00000
      4      -1.7594      1.00000
      5      -0.6199      1.00000
      6       1.0835      1.00000
      7       1.7256      1.00000
      8       4.1088     -0.00000
      9       4.3472     -0.00000
     10       6.5877     -0.00000
     11       7.0443     -0.00000
     12       7.8128     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9995      1.00000
      2      -3.6562      1.00000
      3      -1.9904      1.00000
      4      -1.7594      1.00000
      5      -0.6199      1.00000
      6       1.0835      1.00000
      7       1.7256      1.00000
      8       4.1088     -0.00000
      9       4.3472     -0.00000
     10       6.5877     -0.00000
     11       7.0443     -0.00000
     12       7.8128     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9995      1.00000
      2      -3.6562      1.00000
      3      -1.9904      1.00000
      4      -1.7594      1.00000
      5      -0.6199      1.00000
      6       1.0835      1.00000
      7       1.7256      1.00000
      8       4.1088     -0.00000
      9       4.3472     -0.00000
     10       6.5877     -0.00000
     11       7.0443     -0.00000
     12       7.8128     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7230      1.00000
      2      -6.3815      1.00000
      3      -4.4047      1.00000
      4      -1.6139      1.00000
      5       1.5658      1.00000
      6       4.0102     -0.00000
      7       4.2670     -0.00000
      8       5.2888     -0.00000
      9       5.5129     -0.00000
     10       5.9866     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7230      1.00000
      2      -6.3815      1.00000
      3      -4.4047      1.00000
      4      -1.6139      1.00000
      5       1.5658      1.00000
      6       4.0102     -0.00000
      7       4.2670     -0.00000
      8       5.2888     -0.00000
      9       5.5129     -0.00000
     10       5.9866     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7230      1.00000
      2      -6.3815      1.00000
      3      -4.4047      1.00000
      4      -1.6139      1.00000
      5       1.5658      1.00000
      6       4.0102     -0.00000
      7       4.2670     -0.00000
      8       5.2888     -0.00000
      9       5.5129     -0.00000
     10       5.9866     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6047      1.00000
      2      -4.2607      1.00000
      3      -2.2989      1.00000
      4       0.1116      1.00000
      5       0.6609      1.00000
      6       1.9026      1.00000
      7       3.1698     -0.00726
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8307     -0.00000
     11       6.3500     -0.00000
     12       6.8976     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6047      1.00000
      2      -4.2607      1.00000
      3      -2.2990      1.00000
      4       0.1116      1.00000
      5       0.6609      1.00000
      6       1.9026      1.00000
      7       3.1698     -0.00726
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8307     -0.00000
     11       6.3500     -0.00000
     12       6.8976     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6047      1.00000
      2      -4.2607      1.00000
      3      -2.2990      1.00000
      4       0.1116      1.00000
      5       0.6609      1.00000
      6       1.9026      1.00000
      7       3.1698     -0.00726
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8307     -0.00000
     11       6.3500     -0.00000
     12       6.8976     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6047      1.00000
      2      -4.2607      1.00000
      3      -2.2990      1.00000
      4       0.1116      1.00000
      5       0.6609      1.00000
      6       1.9026      1.00000
      7       3.1698     -0.00726
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8307     -0.00000
     11       6.3500     -0.00000
     12       6.8976     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6047      1.00000
      2      -4.2607      1.00000
      3      -2.2990      1.00000
      4       0.1116      1.00000
      5       0.6609      1.00000
      6       1.9026      1.00000
      7       3.1698     -0.00726
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8307     -0.00000
     11       6.3500     -0.00000
     12       6.8976     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6047      1.00000
      2      -4.2607      1.00000
      3      -2.2989      1.00000
      4       0.1116      1.00000
      5       0.6609      1.00000
      6       1.9026      1.00000
      7       3.1698     -0.00726
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8307     -0.00000
     11       6.3500     -0.00000
     12       6.8976     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8995      1.00000
      2      -2.8609      1.00000
      3      -1.5950      1.00000
      4      -1.5609      1.00000
      5       0.0506      1.00000
      6       0.9181      1.00000
      7       2.7096      0.72253
      8       2.9716     -0.02923
      9       3.8377     -0.00000
     10       4.7711     -0.00000
     11       6.1538     -0.00000
     12       6.4670     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8995      1.00000
      2      -2.8609      1.00000
      3      -1.5950      1.00000
      4      -1.5609      1.00000
      5       0.0506      1.00000
      6       0.9181      1.00000
      7       2.7096      0.72254
      8       2.9715     -0.02923
      9       3.8377     -0.00000
     10       4.7711     -0.00000
     11       6.1538     -0.00000
     12       6.4670     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8995      1.00000
      2      -2.8609      1.00000
      3      -1.5950      1.00000
      4      -1.5609      1.00000
      5       0.0506      1.00000
      6       0.9181      1.00000
      7       2.7096      0.72254
      8       2.9716     -0.02923
      9       3.8377     -0.00000
     10       4.7711     -0.00000
     11       6.1538     -0.00000
     12       6.4670     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1798      1.00000
      2      -1.8575      1.00000
      3      -0.2180      1.00000
      4      -0.1815      1.00000
      5      -0.0640      1.00000
      6       0.9778      1.00000
      7       1.2738      1.00000
      8       2.4497      1.02466
      9       3.6633     -0.00000
     10       3.8163     -0.00000
     11       5.9480     -0.00000
     12       6.1367     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1798      1.00000
      2      -1.8575      1.00000
      3      -0.2180      1.00000
      4      -0.1815      1.00000
      5      -0.0640      1.00000
      6       0.9778      1.00000
      7       1.2738      1.00000
      8       2.4497      1.02466
      9       3.6633     -0.00000
     10       3.8163     -0.00000
     11       5.9480     -0.00000
     12       6.0987     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1798      1.00000
      2      -1.8575      1.00000
      3      -0.2180      1.00000
      4      -0.1815      1.00000
      5      -0.0640      1.00000
      6       0.9778      1.00000
      7       1.2738      1.00000
      8       2.4497      1.02466
      9       3.6633     -0.00000
     10       3.8163     -0.00000
     11       5.9479     -0.00000
     12       6.1362     -0.00000
 Fermi energy:         2.7631212091

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3345      1.00000
      2     -10.0057      1.00000
      3      -8.0481      1.00000
      4      -5.2814      1.00000
      5      -1.9541      1.00000
      6       1.9505      1.00000
      7       4.4958     -0.00000
      8       6.5207     -0.00000
      9       6.6805     -0.00000
     10      10.8125      0.00000
     11      10.8542      0.00000
     12      15.5967      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0342      1.00000
      2      -9.7044      1.00000
      3      -7.7447      1.00000
      4      -4.9720      1.00000
      5      -1.6501      1.00000
      6       2.2523      1.00091
      7       4.7526     -0.00000
      8       6.7703     -0.00000
      9       6.9245     -0.00000
     10      10.9562      0.00000
     11      11.0692      0.00000
     12      11.9920      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0342      1.00000
      2      -9.7044      1.00000
      3      -7.7447      1.00000
      4      -4.9720      1.00000
      5      -1.6501      1.00000
      6       2.2523      1.00091
      7       4.7526     -0.00000
      8       6.7703     -0.00000
      9       6.9245     -0.00000
     10      10.9562      0.00000
     11      11.0692      0.00000
     12      11.9920      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0342      1.00000
      2      -9.7044      1.00000
      3      -7.7447      1.00000
      4      -4.9720      1.00000
      5      -1.6501      1.00000
      6       2.2523      1.00091
      7       4.7526     -0.00000
      8       6.7703     -0.00000
      9       6.9245     -0.00000
     10      10.9562      0.00000
     11      11.0692      0.00000
     12      11.9920      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1328      1.00000
      2      -8.7999      1.00000
      3      -6.8343      1.00000
      4      -4.0473      1.00000
      5      -0.7443      1.00000
      6       3.1050     -0.01807
      7       5.4884     -0.00000
      8       7.2277     -0.00000
      9       7.5756     -0.00000
     10       8.1034     -0.00000
     11       8.7765      0.00000
     12      10.4242      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1328      1.00000
      2      -8.7999      1.00000
      3      -6.8343      1.00000
      4      -4.0473      1.00000
      5      -0.7443      1.00000
      6       3.1050     -0.01807
      7       5.4884     -0.00000
      8       7.2277     -0.00000
      9       7.5756     -0.00000
     10       8.1034     -0.00000
     11       8.7765      0.00000
     12      10.4242      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1328      1.00000
      2      -8.7999      1.00000
      3      -6.8343      1.00000
      4      -4.0473      1.00000
      5      -0.7443      1.00000
      6       3.1050     -0.01807
      7       5.4884     -0.00000
      8       7.2277     -0.00000
      9       7.5756     -0.00000
     10       8.1034     -0.00000
     11       8.7765      0.00000
     12      10.4242      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6281      1.00000
      2      -7.2892      1.00000
      3      -5.3156      1.00000
      4      -2.5209      1.00000
      5       0.7164      1.00000
      6       3.2829     -0.00075
      7       4.5081     -0.00000
      8       5.0018     -0.00000
      9       6.4606     -0.00000
     10       6.9381     -0.00000
     11       8.6991      0.00000
     12       9.0214      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6281      1.00000
      2      -7.2892      1.00000
      3      -5.3156      1.00000
      4      -2.5209      1.00000
      5       0.7164      1.00000
      6       3.2829     -0.00075
      7       4.5081     -0.00000
      8       5.0018     -0.00000
      9       6.4606     -0.00000
     10       6.9381     -0.00000
     11       8.6991      0.00000
     12       9.0188      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6281      1.00000
      2      -7.2892      1.00000
      3      -5.3156      1.00000
      4      -2.5209      1.00000
      5       0.7164      1.00000
      6       3.2829     -0.00075
      7       4.5081     -0.00000
      8       5.0018     -0.00000
      9       6.4606     -0.00000
     10       6.9381     -0.00000
     11       8.6991      0.00000
     12       8.9952      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
      2      -5.1680      1.00000
      3      -3.1997      1.00000
      4      -0.7570      1.00000
      5      -0.2217      1.00000
      6       1.0686      1.00000
      7       2.8582      0.14319
      8       3.0713     -0.02572
      9       5.5227     -0.00000
     10       6.4876     -0.00000
     11       8.2684      0.00000
     12       8.6816      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
      2      -5.1680      1.00000
      3      -3.1997      1.00000
      4      -0.7570      1.00000
      5      -0.2217      1.00000
      6       1.0686      1.00000
      7       2.8582      0.14319
      8       3.0713     -0.02572
      9       5.5227     -0.00000
     10       6.4876     -0.00000
     11       8.2684      0.00000
     12       8.6816      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5142      1.00000
      2      -5.1680      1.00000
      3      -3.1997      1.00000
      4      -0.7570      1.00000
      5      -0.2217      1.00000
      6       1.0686      1.00000
      7       2.8582      0.14319
      8       3.0713     -0.02572
      9       5.5227     -0.00000
     10       6.4876     -0.00000
     11       8.2684      0.00000
     12       8.6816      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8047      1.00000
      2      -3.7746      1.00000
      3      -2.4947      1.00000
      4      -2.4469      1.00000
      5      -0.8090      1.00000
      6       0.0393      1.00000
      7       2.3557      1.00706
      8       2.6140      0.97498
      9       5.2585     -0.00000
     10       5.6511     -0.00000
     11       8.4127      0.00000
     12       8.9895      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8047      1.00000
      2      -3.7746      1.00000
      3      -2.4947      1.00000
      4      -2.4469      1.00000
      5      -0.8090      1.00000
      6       0.0393      1.00000
      7       2.3557      1.00706
      8       2.6140      0.97499
      9       5.2585     -0.00000
     10       5.6511     -0.00000
     11       8.4127      0.00000
     12       8.9895      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8047      1.00000
      2      -3.7746      1.00000
      3      -2.4947      1.00000
      4      -2.4469      1.00000
      5      -0.8090      1.00000
      6       0.0393      1.00000
      7       2.3557      1.00706
      8       2.6140      0.97498
      9       5.2585     -0.00000
     10       5.6511     -0.00000
     11       8.4127      0.00000
     12       8.9895      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4333      1.00000
      2      -9.1015      1.00000
      3      -7.1378      1.00000
      4      -4.3549      1.00000
      5      -1.0451      1.00000
      6       2.8310      0.22925
      7       5.2549     -0.00000
      8       7.2495     -0.00000
      9       7.3836     -0.00000
     10       9.9395      0.00000
     11       9.9718      0.00000
     12      10.8512      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4333      1.00000
      2      -9.1015      1.00000
      3      -7.1378      1.00000
      4      -4.3549      1.00000
      5      -1.0451      1.00000
      6       2.8310      0.22925
      7       5.2549     -0.00000
      8       7.2495     -0.00000
      9       7.3836     -0.00000
     10       9.9395      0.00000
     11       9.9718      0.00000
     12      10.8459      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4333      1.00000
      2      -9.1015      1.00000
      3      -7.1378      1.00000
      4      -4.3549      1.00000
      5      -1.0451      1.00000
      6       2.8310      0.22925
      7       5.2549     -0.00000
      8       7.2495     -0.00000
      9       7.3836     -0.00000
     10       9.9395      0.00000
     11       9.9718      0.00000
     12      10.8489      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2304      1.00000
      2      -7.8941      1.00000
      3      -5.9231      1.00000
      4      -3.1274      1.00000
      5       0.1488      1.00000
      6       3.8518     -0.00000
      7       5.6185     -0.00000
      8       6.4169     -0.00000
      9       6.9383     -0.00000
     10       8.0093     -0.00000
     11       8.3986      0.00000
     12       8.5536      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2304      1.00000
      2      -7.8941      1.00000
      3      -5.9231      1.00000
      4      -3.1274      1.00000
      5       0.1488      1.00000
      6       3.8519     -0.00000
      7       5.6185     -0.00000
      8       6.4169     -0.00000
      9       6.9383     -0.00000
     10       8.0093     -0.00000
     11       8.3986      0.00000
     12       8.5536      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2304      1.00000
      2      -7.8941      1.00000
      3      -5.9231      1.00000
      4      -3.1274      1.00000
      5       0.1488      1.00000
      6       3.8518     -0.00000
      7       5.6185     -0.00000
      8       6.4169     -0.00000
      9       6.9383     -0.00000
     10       8.0093     -0.00000
     11       8.3986      0.00000
     12       8.5536      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2304      1.00000
      2      -7.8941      1.00000
      3      -5.9231      1.00000
      4      -3.1274      1.00000
      5       0.1488      1.00000
      6       3.8518     -0.00000
      7       5.6185     -0.00000
      8       6.4169     -0.00000
      9       6.9383     -0.00000
     10       8.0093     -0.00000
     11       8.3986      0.00000
     12       8.5536      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2304      1.00000
      2      -7.8941      1.00000
      3      -5.9231      1.00000
      4      -3.1274      1.00000
      5       0.1488      1.00000
      6       3.8518     -0.00000
      7       5.6185     -0.00000
      8       6.4169     -0.00000
      9       6.9383     -0.00000
     10       8.0093     -0.00000
     11       8.3986      0.00000
     12       8.5536      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2304      1.00000
      2      -7.8941      1.00000
      3      -5.9231      1.00000
      4      -3.1274      1.00000
      5       0.1488      1.00000
      6       3.8518     -0.00000
      7       5.6185     -0.00000
      8       6.4169     -0.00000
      9       6.9383     -0.00000
     10       8.0093     -0.00000
     11       8.3986      0.00000
     12       8.5536      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4211      1.00000
      2      -6.0780      1.00000
      3      -4.1020      1.00000
      4      -1.3303      1.00000
      5       1.3706      1.00000
      6       2.1587      1.00008
      7       3.1376     -0.01172
      8       4.8926     -0.00000
      9       5.6081     -0.00000
     10       7.0902     -0.00000
     11       7.4583     -0.00000
     12       8.0179     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4211      1.00000
      2      -6.0780      1.00000
      3      -4.1020      1.00000
      4      -1.3303      1.00000
      5       1.3706      1.00000
      6       2.1587      1.00008
      7       3.1376     -0.01172
      8       4.8926     -0.00000
      9       5.6081     -0.00000
     10       7.0902     -0.00000
     11       7.4583     -0.00000
     12       8.0179     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4211      1.00000
      2      -6.0780      1.00000
      3      -4.1020      1.00000
      4      -1.3303      1.00000
      5       1.3706      1.00000
      6       2.1587      1.00008
      7       3.1376     -0.01172
      8       4.8926     -0.00000
      9       5.6081     -0.00000
     10       7.0902     -0.00000
     11       7.4583     -0.00000
     12       8.0179     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4211      1.00000
      2      -6.0780      1.00000
      3      -4.1020      1.00000
      4      -1.3303      1.00000
      5       1.3706      1.00000
      6       2.1587      1.00008
      7       3.1376     -0.01172
      8       4.8926     -0.00000
      9       5.6081     -0.00000
     10       7.0902     -0.00000
     11       7.4583     -0.00000
     12       8.0179     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4211      1.00000
      2      -6.0780      1.00000
      3      -4.1020      1.00000
      4      -1.3303      1.00000
      5       1.3706      1.00000
      6       2.1587      1.00008
      7       3.1376     -0.01172
      8       4.8926     -0.00000
      9       5.6081     -0.00000
     10       7.0902     -0.00000
     11       7.4583     -0.00000
     12       8.0179     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4211      1.00000
      2      -6.0780      1.00000
      3      -4.1020      1.00000
      4      -1.3303      1.00000
      5       1.3706      1.00000
      6       2.1587      1.00008
      7       3.1376     -0.01172
      8       4.8926     -0.00000
      9       5.6081     -0.00000
     10       7.0902     -0.00000
     11       7.4583     -0.00000
     12       8.0179     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9995      1.00000
      2      -3.6562      1.00000
      3      -1.9904      1.00000
      4      -1.7594      1.00000
      5      -0.6199      1.00000
      6       1.0835      1.00000
      7       1.7256      1.00000
      8       4.1088     -0.00000
      9       4.3472     -0.00000
     10       6.5877     -0.00000
     11       7.0443     -0.00000
     12       7.8128     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9995      1.00000
      2      -3.6562      1.00000
      3      -1.9904      1.00000
      4      -1.7594      1.00000
      5      -0.6199      1.00000
      6       1.0835      1.00000
      7       1.7256      1.00000
      8       4.1088     -0.00000
      9       4.3472     -0.00000
     10       6.5877     -0.00000
     11       7.0443     -0.00000
     12       7.8128     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9995      1.00000
      2      -3.6562      1.00000
      3      -1.9904      1.00000
      4      -1.7594      1.00000
      5      -0.6199      1.00000
      6       1.0835      1.00000
      7       1.7256      1.00000
      8       4.1088     -0.00000
      9       4.3472     -0.00000
     10       6.5877     -0.00000
     11       7.0443     -0.00000
     12       7.8128     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9995      1.00000
      2      -3.6562      1.00000
      3      -1.9904      1.00000
      4      -1.7594      1.00000
      5      -0.6199      1.00000
      6       1.0835      1.00000
      7       1.7256      1.00000
      8       4.1088     -0.00000
      9       4.3472     -0.00000
     10       6.5877     -0.00000
     11       7.0443     -0.00000
     12       7.8128     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9995      1.00000
      2      -3.6562      1.00000
      3      -1.9904      1.00000
      4      -1.7594      1.00000
      5      -0.6199      1.00000
      6       1.0835      1.00000
      7       1.7256      1.00000
      8       4.1088     -0.00000
      9       4.3472     -0.00000
     10       6.5877     -0.00000
     11       7.0443     -0.00000
     12       7.8128     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9995      1.00000
      2      -3.6562      1.00000
      3      -1.9904      1.00000
      4      -1.7594      1.00000
      5      -0.6199      1.00000
      6       1.0835      1.00000
      7       1.7256      1.00000
      8       4.1088     -0.00000
      9       4.3472     -0.00000
     10       6.5877     -0.00000
     11       7.0443     -0.00000
     12       7.8128     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7230      1.00000
      2      -6.3815      1.00000
      3      -4.4047      1.00000
      4      -1.6139      1.00000
      5       1.5658      1.00000
      6       4.0102     -0.00000
      7       4.2670     -0.00000
      8       5.2888     -0.00000
      9       5.5129     -0.00000
     10       5.9866     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7230      1.00000
      2      -6.3815      1.00000
      3      -4.4047      1.00000
      4      -1.6139      1.00000
      5       1.5658      1.00000
      6       4.0102     -0.00000
      7       4.2670     -0.00000
      8       5.2888     -0.00000
      9       5.5129     -0.00000
     10       5.9866     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7230      1.00000
      2      -6.3815      1.00000
      3      -4.4047      1.00000
      4      -1.6139      1.00000
      5       1.5658      1.00000
      6       4.0101     -0.00000
      7       4.2670     -0.00000
      8       5.2888     -0.00000
      9       5.5129     -0.00000
     10       5.9866     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6047      1.00000
      2      -4.2607      1.00000
      3      -2.2990      1.00000
      4       0.1116      1.00000
      5       0.6609      1.00000
      6       1.9026      1.00000
      7       3.1698     -0.00726
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8307     -0.00000
     11       6.3500     -0.00000
     12       6.8976     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6047      1.00000
      2      -4.2607      1.00000
      3      -2.2990      1.00000
      4       0.1116      1.00000
      5       0.6609      1.00000
      6       1.9026      1.00000
      7       3.1698     -0.00726
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8307     -0.00000
     11       6.3500     -0.00000
     12       6.8976     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6047      1.00000
      2      -4.2607      1.00000
      3      -2.2990      1.00000
      4       0.1116      1.00000
      5       0.6609      1.00000
      6       1.9026      1.00000
      7       3.1698     -0.00726
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8307     -0.00000
     11       6.3500     -0.00000
     12       6.8976     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6047      1.00000
      2      -4.2607      1.00000
      3      -2.2990      1.00000
      4       0.1116      1.00000
      5       0.6609      1.00000
      6       1.9026      1.00000
      7       3.1698     -0.00726
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8307     -0.00000
     11       6.3500     -0.00000
     12       6.8976     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6047      1.00000
      2      -4.2607      1.00000
      3      -2.2990      1.00000
      4       0.1116      1.00000
      5       0.6609      1.00000
      6       1.9026      1.00000
      7       3.1698     -0.00726
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8307     -0.00000
     11       6.3500     -0.00000
     12       6.8976     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6047      1.00000
      2      -4.2607      1.00000
      3      -2.2990      1.00000
      4       0.1116      1.00000
      5       0.6609      1.00000
      6       1.9026      1.00000
      7       3.1698     -0.00726
      8       3.6680     -0.00000
      9       4.0111     -0.00000
     10       4.8307     -0.00000
     11       6.3500     -0.00000
     12       6.8976     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8995      1.00000
      2      -2.8609      1.00000
      3      -1.5950      1.00000
      4      -1.5609      1.00000
      5       0.0506      1.00000
      6       0.9181      1.00000
      7       2.7096      0.72253
      8       2.9716     -0.02923
      9       3.8377     -0.00000
     10       4.7711     -0.00000
     11       6.1538     -0.00000
     12       6.4670     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8995      1.00000
      2      -2.8609      1.00000
      3      -1.5950      1.00000
      4      -1.5609      1.00000
      5       0.0506      1.00000
      6       0.9181      1.00000
      7       2.7096      0.72254
      8       2.9716     -0.02923
      9       3.8377     -0.00000
     10       4.7711     -0.00000
     11       6.1538     -0.00000
     12       6.4670     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8995      1.00000
      2      -2.8609      1.00000
      3      -1.5950      1.00000
      4      -1.5609      1.00000
      5       0.0506      1.00000
      6       0.9181      1.00000
      7       2.7096      0.72253
      8       2.9716     -0.02923
      9       3.8377     -0.00000
     10       4.7711     -0.00000
     11       6.1538     -0.00000
     12       6.4670     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1798      1.00000
      2      -1.8575      1.00000
      3      -0.2180      1.00000
      4      -0.1815      1.00000
      5      -0.0640      1.00000
      6       0.9778      1.00000
      7       1.2738      1.00000
      8       2.4497      1.02466
      9       3.6633     -0.00000
     10       3.8163     -0.00000
     11       5.9480     -0.00000
     12       6.1477     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1798      1.00000
      2      -1.8575      1.00000
      3      -0.2180      1.00000
      4      -0.1815      1.00000
      5      -0.0640      1.00000
      6       0.9778      1.00000
      7       1.2738      1.00000
      8       2.4497      1.02466
      9       3.6633     -0.00000
     10       3.8163     -0.00000
     11       5.9480     -0.00000
     12       6.1547     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1798      1.00000
      2      -1.8575      1.00000
      3      -0.2180      1.00000
      4      -0.1815      1.00000
      5      -0.0640      1.00000
      6       0.9778      1.00000
      7       1.2738      1.00000
      8       2.4497      1.02466
      9       3.6633     -0.00000
     10       3.8163     -0.00000
     11       5.9480     -0.00000
     12       6.1593     -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
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.803  23.557   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.404 -62.170  -0.000  -0.126   0.000   0.000  -0.014  -0.000
-62.170  33.205   0.000   0.058  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099  -0.000  -0.000  -0.326   0.000   0.000
 -0.126   0.058  -0.000   1.662   0.000   0.000  -0.255  -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
 -0.014   0.009   0.000  -0.255  -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      0.0014: real time      0.0014
    FORHF :  cpu time    114.8701: real time    115.7928
    FORNL :  cpu time      0.3441: real time      0.3497
    FORCOR:  cpu time      1.8862: real time      1.8976
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.166E-05 -.221E-05 0.155E+03   0.413E-13 0.248E-13 -.154E+03   -.217E-05 0.180E-05 -.112E+01
   -.462E-05 -.168E-07 0.509E+02   -.135E-12 -.811E-13 -.512E+02   0.386E-05 0.574E-06 0.529E+00
   -.235E-05 0.195E-05 -.526E+02   0.131E-12 0.853E-13 0.528E+02   0.235E-05 -.679E-06 -.242E+00
   0.411E-05 0.681E-06 -.153E+03   -.365E-13 -.241E-13 0.153E+03   -.415E-05 -.152E-05 0.828E+00
 -----------------------------------------------------------------------------------------------
   0.108E-05 0.167E-05 -.119E-01   0.721E-15 0.484E-14 -.284E-13   -.109E-06 0.174E-06 -.935E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.158887
      1.42873      0.82488      2.33311        -0.000000      0.000001      0.148961
      2.85746      1.64976      4.65933         0.000000      0.000001     -0.005100
      0.00000      0.00000      7.05657        -0.000000     -0.000001      0.015026
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002     -0.021030


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97651002 eV

  energy  without entropy=      -10.97703581  energy(sigma->0) =      -10.97668528
 
 d Force = 0.2405263E-05[ 0.234E-05, 0.247E-05]  d Energy = 0.1751367E-05 0.654E-06
 d Force = 0.4956803E-01[ 0.496E-01, 0.496E-01]  d Ewald  = 0.4956803E-01-0.307E-11


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


    POTLOK:  cpu time      1.8808: real time      1.8924


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.121E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0174
 eigenvalue spectrum of G is  0.0174


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


    WAVPRE:  cpu time      0.0054: real time      0.0543
    FEWALD:  cpu time      0.0002: real time      0.0003
    ORTHCH:  cpu time      0.0345: real time      0.0347
    POTLOK:  cpu time      1.8795: real time      1.8918
    EDDIAG:  cpu time    156.3827: real time    157.7802
    CHARGE:  cpu time      0.1561: real time      0.1577
 writing wavefunctions
     LOOP+:  cpu time   1697.5264: real time   1712.8236


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


    POTLOK:  cpu time      0.6449: real time      0.6508
    SETDIJ:  cpu time      1.2360: real time      1.2418
    TRIAL :  cpu time    155.7387: real time    157.1257
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    157.7827: real time    159.1835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5185531E-03  (-0.1620870E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020933 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.16616770
  -Hartree energ DENC   =      -500.50448265
  -exchange      EXHF   =        26.41972215
  -V(xc)+E(xc)   XCENC  =       -66.91478553
  PAW double counting   =     81922.33827468   -81841.57075180
  entropy T*S    EENTRO =         0.00054448
  eigenvalues    EBANDS =       -34.82006264
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97598844 eV

  energy without entropy =      -10.97653292  energy(sigma->0) =      -10.97616993
  exchange ACFDT corr.  =        -0.00170646  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6496
    SETDIJ:  cpu time      1.2373: real time      1.2427
    TRIAL :  cpu time    155.9070: real time    157.3054
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1565: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time    157.9472: real time    159.3585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3610392E-03  (-0.3790872E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020931 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.16616770
  -Hartree energ DENC   =      -500.51917558
  -exchange      EXHF   =        26.42004279
  -V(xc)+E(xc)   XCENC  =       -66.91470266
  PAW double counting   =     81920.94391671   -81840.17638893
  entropy T*S    EENTRO =         0.00054122
  eigenvalues    EBANDS =       -34.80618713
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97634947 eV

  energy without entropy =      -10.97689069  energy(sigma->0) =      -10.97652988
  exchange ACFDT corr.  =        -0.00168064  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2350: real time      1.2406
    TRIAL :  cpu time    155.7826: real time    157.1695
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.8197: real time    159.2197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3490305E-04  (-0.4177782E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020933 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.16616770
  -Hartree energ DENC   =      -500.51549959
  -exchange      EXHF   =        26.42000705
  -V(xc)+E(xc)   XCENC  =       -66.91471498
  PAW double counting   =     81921.33550817   -81840.56798105
  entropy T*S    EENTRO =         0.00051497
  eigenvalues    EBANDS =       -34.80984605
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97638438 eV

  energy without entropy =      -10.97689935  energy(sigma->0) =      -10.97655604
  exchange ACFDT corr.  =        -0.00168237  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6493
    SETDIJ:  cpu time      1.2360: real time      1.2418
    TRIAL :  cpu time    156.3172: real time    157.7249
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1558: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    158.3550: real time    159.7761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7990183E-04  (-0.1941429E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020932 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.16616770
  -Hartree energ DENC   =      -500.50560302
  -exchange      EXHF   =        26.41981791
  -V(xc)+E(xc)   XCENC  =       -66.91476685
  PAW double counting   =     81922.39851502   -81841.63100527
  entropy T*S    EENTRO =         0.00051755
  eigenvalues    EBANDS =       -34.81953789
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646428 eV

  energy without entropy =      -10.97698183  energy(sigma->0) =      -10.97663680
  exchange ACFDT corr.  =        -0.00169644  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6492
    SETDIJ:  cpu time      1.2358: real time      1.2415
    TRIAL :  cpu time    155.5726: real time    156.9647
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1552: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    157.6097: real time    159.0154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1738020E-04  (-0.1073641E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020930 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.16616770
  -Hartree energ DENC   =      -500.50780418
  -exchange      EXHF   =        26.41984146
  -V(xc)+E(xc)   XCENC  =       -66.91476054
  PAW double counting   =     81922.36935335   -81841.60184266
  entropy T*S    EENTRO =         0.00053143
  eigenvalues    EBANDS =       -34.81738749
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648166 eV

  energy without entropy =      -10.97701309  energy(sigma->0) =      -10.97665880
  exchange ACFDT corr.  =        -0.00169504  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6495
    SETDIJ:  cpu time      1.2354: real time      1.2412
    TRIAL :  cpu time    156.0805: real time    157.4709
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1569: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time    158.1196: real time    159.5233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1754600E-04  (-0.8002742E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020929 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.16616770
  -Hartree energ DENC   =      -500.51362981
  -exchange      EXHF   =        26.41994400
  -V(xc)+E(xc)   XCENC  =       -66.91473313
  PAW double counting   =     81921.89938959   -81841.13186653
  entropy T*S    EENTRO =         0.00052988
  eigenvalues    EBANDS =       -34.81173560
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649921 eV

  energy without entropy =      -10.97702908  energy(sigma->0) =      -10.97667583
  exchange ACFDT corr.  =        -0.00168758  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6486
    SETDIJ:  cpu time      1.2367: real time      1.2423
    TRIAL :  cpu time    155.9128: real time    157.3052
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1556: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    157.9506: real time    159.3559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6902264E-05  (-0.2767279E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020930 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.16616770
  -Hartree energ DENC   =      -500.51287551
  -exchange      EXHF   =        26.41993701
  -V(xc)+E(xc)   XCENC  =       -66.91473512
  PAW double counting   =     81921.99576536   -81841.22824376
  entropy T*S    EENTRO =         0.00052263
  eigenvalues    EBANDS =       -34.81248482
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650611 eV

  energy without entropy =      -10.97702874  energy(sigma->0) =      -10.97668032
  exchange ACFDT corr.  =        -0.00168840  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6497
    SETDIJ:  cpu time      1.2364: real time      1.2420
    TRIAL :  cpu time    155.9364: real time    157.3123
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    155.7992: real time    157.1803
    CHARGE:  cpu time      0.1551: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    313.7735: real time    316.5439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3661815E-05  (-0.2955901E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020929 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.16616770
  -Hartree energ DENC   =      -500.50972810
  -exchange      EXHF   =        26.41989486
  -V(xc)+E(xc)   XCENC  =       -66.91474832
  PAW double counting   =     81922.32023920   -81841.55272602
  entropy T*S    EENTRO =         0.00052350
  eigenvalues    EBANDS =       -34.81555764
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650977 eV

  energy without entropy =      -10.97703327  energy(sigma->0) =      -10.97668427
  exchange ACFDT corr.  =        -0.00169228  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0569


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4827       2 -70.3966       3 -70.3983       4 -70.4858
 
 
 
 E-fermi :   2.7631     XC(G=0):  -4.7910     alpha+bet : -8.1680

 Fermi energy:         2.7630935786

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3363      1.00000
      2     -10.0048      1.00000
      3      -8.0473      1.00000
      4      -5.2818      1.00000
      5      -1.9543      1.00000
      6       1.9510      1.00000
      7       4.4957     -0.00000
      8       6.5208     -0.00000
      9       6.6804     -0.00000
     10      10.8123      0.00000
     11      10.8545      0.00000
     12      15.5683      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0360      1.00000
      2      -9.7034      1.00000
      3      -7.7439      1.00000
      4      -4.9724      1.00000
      5      -1.6503      1.00000
      6       2.2528      1.00091
      7       4.7525     -0.00000
      8       6.7704     -0.00000
      9       6.9245     -0.00000
     10      10.9559      0.00000
     11      11.0692      0.00000
     12      11.9904      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0360      1.00000
      2      -9.7034      1.00000
      3      -7.7439      1.00000
      4      -4.9724      1.00000
      5      -1.6503      1.00000
      6       2.2528      1.00091
      7       4.7525     -0.00000
      8       6.7704     -0.00000
      9       6.9245     -0.00000
     10      10.9559      0.00000
     11      11.0692      0.00000
     12      11.9904      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0360      1.00000
      2      -9.7034      1.00000
      3      -7.7439      1.00000
      4      -4.9724      1.00000
      5      -1.6503      1.00000
      6       2.2528      1.00091
      7       4.7525     -0.00000
      8       6.7704     -0.00000
      9       6.9245     -0.00000
     10      10.9559      0.00000
     11      11.0692      0.00000
     12      11.9904      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1346      1.00000
      2      -8.7989      1.00000
      3      -6.8334      1.00000
      4      -4.0477      1.00000
      5      -0.7444      1.00000
      6       3.1054     -0.01808
      7       5.4883     -0.00000
      8       7.2269     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7778      0.00000
     12      10.4251      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1346      1.00000
      2      -8.7989      1.00000
      3      -6.8334      1.00000
      4      -4.0477      1.00000
      5      -0.7444      1.00000
      6       3.1054     -0.01808
      7       5.4883     -0.00000
      8       7.2269     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7778      0.00000
     12      10.4251      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1346      1.00000
      2      -8.7989      1.00000
      3      -6.8334      1.00000
      4      -4.0477      1.00000
      5      -0.7444      1.00000
      6       3.1054     -0.01808
      7       5.4883     -0.00000
      8       7.2269     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7778      0.00000
     12      10.4251      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6299      1.00000
      2      -7.2882      1.00000
      3      -5.3148      1.00000
      4      -2.5213      1.00000
      5       0.7162      1.00000
      6       3.2814     -0.00075
      7       4.5082     -0.00000
      8       5.0030     -0.00000
      9       6.4614     -0.00000
     10       6.9381     -0.00000
     11       8.6990      0.00000
     12       8.9551      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6299      1.00000
      2      -7.2882      1.00000
      3      -5.3148      1.00000
      4      -2.5213      1.00000
      5       0.7162      1.00000
      6       3.2814     -0.00075
      7       4.5082     -0.00000
      8       5.0030     -0.00000
      9       6.4614     -0.00000
     10       6.9381     -0.00000
     11       8.6990      0.00000
     12       8.9588      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6299      1.00000
      2      -7.2882      1.00000
      3      -5.3148      1.00000
      4      -2.5213      1.00000
      5       0.7162      1.00000
      6       3.2814     -0.00075
      7       4.5082     -0.00000
      8       5.0030     -0.00000
      9       6.4614     -0.00000
     10       6.9381     -0.00000
     11       8.6990      0.00000
     12       8.9577      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5160      1.00000
      2      -5.1670      1.00000
      3      -3.1988      1.00000
      4      -0.7585      1.00000
      5      -0.2221      1.00000
      6       1.0692      1.00000
      7       2.8585      0.14319
      8       3.0718     -0.02573
      9       5.5224     -0.00000
     10       6.4879     -0.00000
     11       8.2683      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5160      1.00000
      2      -5.1670      1.00000
      3      -3.1988      1.00000
      4      -0.7585      1.00000
      5      -0.2221      1.00000
      6       1.0692      1.00000
      7       2.8585      0.14320
      8       3.0718     -0.02573
      9       5.5224     -0.00000
     10       6.4879     -0.00000
     11       8.2682      0.00000
     12       8.6814      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5160      1.00000
      2      -5.1670      1.00000
      3      -3.1988      1.00000
      4      -0.7585      1.00000
      5      -0.2221      1.00000
      6       1.0692      1.00000
      7       2.8585      0.14319
      8       3.0718     -0.02573
      9       5.5224     -0.00000
     10       6.4879     -0.00000
     11       8.2683      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8067      1.00000
      2      -3.7764      1.00000
      3      -2.4963      1.00000
      4      -2.4431      1.00000
      5      -0.8080      1.00000
      6       0.0400      1.00000
      7       2.3553      1.00706
      8       2.6136      0.97500
      9       5.2585     -0.00000
     10       5.6506     -0.00000
     11       8.4132      0.00000
     12       8.9897      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8067      1.00000
      2      -3.7764      1.00000
      3      -2.4963      1.00000
      4      -2.4431      1.00000
      5      -0.8080      1.00000
      6       0.0400      1.00000
      7       2.3553      1.00706
      8       2.6136      0.97499
      9       5.2585     -0.00000
     10       5.6506     -0.00000
     11       8.4132      0.00000
     12       8.9897      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8067      1.00000
      2      -3.7764      1.00000
      3      -2.4963      1.00000
      4      -2.4431      1.00000
      5      -0.8080      1.00000
      6       0.0400      1.00000
      7       2.3553      1.00706
      8       2.6136      0.97499
      9       5.2585     -0.00000
     10       5.6506     -0.00000
     11       8.4132      0.00000
     12       8.9897      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4351      1.00000
      2      -9.1005      1.00000
      3      -7.1370      1.00000
      4      -4.3553      1.00000
      5      -1.0452      1.00000
      6       2.8314      0.22943
      7       5.2548     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9354      0.00000
     11       9.9721      0.00000
     12      10.8575      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4351      1.00000
      2      -9.1005      1.00000
      3      -7.1370      1.00000
      4      -4.3553      1.00000
      5      -1.0452      1.00000
      6       2.8314      0.22943
      7       5.2548     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9355      0.00000
     11       9.9721      0.00000
     12      10.8566      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4351      1.00000
      2      -9.1005      1.00000
      3      -7.1370      1.00000
      4      -4.3553      1.00000
      5      -1.0452      1.00000
      6       2.8314      0.22943
      7       5.2548     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9355      0.00000
     11       9.9721      0.00000
     12      10.8588      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2321      1.00000
      2      -7.8931      1.00000
      3      -5.9223      1.00000
      4      -3.1278      1.00000
      5       0.1487      1.00000
      6       3.8522     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9395     -0.00000
     10       8.0083     -0.00000
     11       8.3989      0.00000
     12       8.5537      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2321      1.00000
      2      -7.8931      1.00000
      3      -5.9223      1.00000
      4      -3.1278      1.00000
      5       0.1487      1.00000
      6       3.8522     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9395     -0.00000
     10       8.0083     -0.00000
     11       8.3989      0.00000
     12       8.5537      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2321      1.00000
      2      -7.8931      1.00000
      3      -5.9223      1.00000
      4      -3.1278      1.00000
      5       0.1487      1.00000
      6       3.8522     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9395     -0.00000
     10       8.0083     -0.00000
     11       8.3989      0.00000
     12       8.5537      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2321      1.00000
      2      -7.8931      1.00000
      3      -5.9223      1.00000
      4      -3.1278      1.00000
      5       0.1487      1.00000
      6       3.8522     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9395     -0.00000
     10       8.0083     -0.00000
     11       8.3989      0.00000
     12       8.5537      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2321      1.00000
      2      -7.8931      1.00000
      3      -5.9223      1.00000
      4      -3.1278      1.00000
      5       0.1487      1.00000
      6       3.8522     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9395     -0.00000
     10       8.0083     -0.00000
     11       8.3989      0.00000
     12       8.5537      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2321      1.00000
      2      -7.8931      1.00000
      3      -5.9223      1.00000
      4      -3.1278      1.00000
      5       0.1487      1.00000
      6       3.8522     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9395     -0.00000
     10       8.0083     -0.00000
     11       8.3989      0.00000
     12       8.5537      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4229      1.00000
      2      -6.0770      1.00000
      3      -4.1012      1.00000
      4      -1.3307      1.00000
      5       1.3695      1.00000
      6       2.1578      1.00008
      7       3.1385     -0.01172
      8       4.8935     -0.00000
      9       5.6084     -0.00000
     10       7.0889     -0.00000
     11       7.4581     -0.00000
     12       8.0175     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4229      1.00000
      2      -6.0770      1.00000
      3      -4.1012      1.00000
      4      -1.3307      1.00000
      5       1.3695      1.00000
      6       2.1578      1.00008
      7       3.1385     -0.01172
      8       4.8935     -0.00000
      9       5.6084     -0.00000
     10       7.0889     -0.00000
     11       7.4581     -0.00000
     12       8.0175     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4229      1.00000
      2      -6.0770      1.00000
      3      -4.1012      1.00000
      4      -1.3307      1.00000
      5       1.3695      1.00000
      6       2.1578      1.00008
      7       3.1385     -0.01172
      8       4.8935     -0.00000
      9       5.6084     -0.00000
     10       7.0889     -0.00000
     11       7.4581     -0.00000
     12       8.0175     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4229      1.00000
      2      -6.0770      1.00000
      3      -4.1012      1.00000
      4      -1.3307      1.00000
      5       1.3695      1.00000
      6       2.1578      1.00008
      7       3.1385     -0.01172
      8       4.8935     -0.00000
      9       5.6084     -0.00000
     10       7.0889     -0.00000
     11       7.4581     -0.00000
     12       8.0175     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4229      1.00000
      2      -6.0770      1.00000
      3      -4.1012      1.00000
      4      -1.3307      1.00000
      5       1.3695      1.00000
      6       2.1578      1.00008
      7       3.1385     -0.01172
      8       4.8935     -0.00000
      9       5.6084     -0.00000
     10       7.0889     -0.00000
     11       7.4581     -0.00000
     12       8.0175     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4229      1.00000
      2      -6.0770      1.00000
      3      -4.1012      1.00000
      4      -1.3307      1.00000
      5       1.3695      1.00000
      6       2.1578      1.00008
      7       3.1385     -0.01172
      8       4.8935     -0.00000
      9       5.6084     -0.00000
     10       7.0889     -0.00000
     11       7.4581     -0.00000
     12       8.0175     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0013      1.00000
      2      -3.6552      1.00000
      3      -1.9929      1.00000
      4      -1.7579      1.00000
      5      -0.6189      1.00000
      6       1.0836      1.00000
      7       1.7260      1.00000
      8       4.1084     -0.00000
      9       4.3471     -0.00000
     10       6.5864     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0013      1.00000
      2      -3.6552      1.00000
      3      -1.9929      1.00000
      4      -1.7579      1.00000
      5      -0.6189      1.00000
      6       1.0836      1.00000
      7       1.7260      1.00000
      8       4.1084     -0.00000
      9       4.3471     -0.00000
     10       6.5864     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0013      1.00000
      2      -3.6552      1.00000
      3      -1.9929      1.00000
      4      -1.7579      1.00000
      5      -0.6189      1.00000
      6       1.0836      1.00000
      7       1.7260      1.00000
      8       4.1084     -0.00000
      9       4.3471     -0.00000
     10       6.5864     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0013      1.00000
      2      -3.6552      1.00000
      3      -1.9929      1.00000
      4      -1.7579      1.00000
      5      -0.6189      1.00000
      6       1.0836      1.00000
      7       1.7260      1.00000
      8       4.1084     -0.00000
      9       4.3471     -0.00000
     10       6.5864     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0013      1.00000
      2      -3.6552      1.00000
      3      -1.9929      1.00000
      4      -1.7579      1.00000
      5      -0.6189      1.00000
      6       1.0836      1.00000
      7       1.7260      1.00000
      8       4.1084     -0.00000
      9       4.3471     -0.00000
     10       6.5864     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0013      1.00000
      2      -3.6552      1.00000
      3      -1.9929      1.00000
      4      -1.7579      1.00000
      5      -0.6189      1.00000
      6       1.0836      1.00000
      7       1.7260      1.00000
      8       4.1084     -0.00000
      9       4.3471     -0.00000
     10       6.5864     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7248      1.00000
      2      -6.3804      1.00000
      3      -4.4038      1.00000
      4      -1.6143      1.00000
      5       1.5656      1.00000
      6       4.0089     -0.00000
      7       4.2649     -0.00000
      8       5.2900     -0.00000
      9       5.5120     -0.00000
     10       5.9889     -0.00000
     11       7.0961     -0.00000
     12       7.3953     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7248      1.00000
      2      -6.3804      1.00000
      3      -4.4038      1.00000
      4      -1.6143      1.00000
      5       1.5656      1.00000
      6       4.0089     -0.00000
      7       4.2649     -0.00000
      8       5.2900     -0.00000
      9       5.5120     -0.00000
     10       5.9889     -0.00000
     11       7.0961     -0.00000
     12       7.3953     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7248      1.00000
      2      -6.3804      1.00000
      3      -4.4038      1.00000
      4      -1.6143      1.00000
      5       1.5656      1.00000
      6       4.0089     -0.00000
      7       4.2649     -0.00000
      8       5.2900     -0.00000
      9       5.5120     -0.00000
     10       5.9889     -0.00000
     11       7.0961     -0.00000
     12       7.3953     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6066      1.00000
      2      -4.2597      1.00000
      3      -2.2981      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1680     -0.00726
      8       3.6695     -0.00000
      9       4.0107     -0.00000
     10       4.8314     -0.00000
     11       6.3502     -0.00000
     12       6.8982     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6066      1.00000
      2      -4.2597      1.00000
      3      -2.2981      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1680     -0.00726
      8       3.6695     -0.00000
      9       4.0107     -0.00000
     10       4.8314     -0.00000
     11       6.3502     -0.00000
     12       6.8982     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6066      1.00000
      2      -4.2597      1.00000
      3      -2.2981      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1680     -0.00726
      8       3.6695     -0.00000
      9       4.0107     -0.00000
     10       4.8314     -0.00000
     11       6.3502     -0.00000
     12       6.8982     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6066      1.00000
      2      -4.2597      1.00000
      3      -2.2981      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1680     -0.00726
      8       3.6695     -0.00000
      9       4.0107     -0.00000
     10       4.8314     -0.00000
     11       6.3502     -0.00000
     12       6.8982     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6066      1.00000
      2      -4.2597      1.00000
      3      -2.2981      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1680     -0.00726
      8       3.6695     -0.00000
      9       4.0107     -0.00000
     10       4.8314     -0.00000
     11       6.3502     -0.00000
     12       6.8982     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6066      1.00000
      2      -4.2597      1.00000
      3      -2.2981      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1680     -0.00726
      8       3.6695     -0.00000
      9       4.0107     -0.00000
     10       4.8314     -0.00000
     11       6.3502     -0.00000
     12       6.8982     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9015      1.00000
      2      -2.8627      1.00000
      3      -1.5987      1.00000
      4      -1.5550      1.00000
      5       0.0517      1.00000
      6       0.9188      1.00000
      7       2.7069      0.72237
      8       2.9728     -0.02922
      9       3.8375     -0.00000
     10       4.7714     -0.00000
     11       6.1538     -0.00000
     12       6.4685     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9015      1.00000
      2      -2.8627      1.00000
      3      -1.5987      1.00000
      4      -1.5550      1.00000
      5       0.0517      1.00000
      6       0.9188      1.00000
      7       2.7069      0.72236
      8       2.9728     -0.02922
      9       3.8375     -0.00000
     10       4.7714     -0.00000
     11       6.1538     -0.00000
     12       6.4685     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9015      1.00000
      2      -2.8627      1.00000
      3      -1.5987      1.00000
      4      -1.5550      1.00000
      5       0.0517      1.00000
      6       0.9188      1.00000
      7       2.7069      0.72236
      8       2.9728     -0.02922
      9       3.8375     -0.00000
     10       4.7714     -0.00000
     11       6.1538     -0.00000
     12       6.4685     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1817      1.00000
      2      -1.8565      1.00000
      3      -0.2203      1.00000
      4      -0.1855      1.00000
      5      -0.0607      1.00000
      6       0.9794      1.00000
      7       1.2743      1.00000
      8       2.4502      1.02465
      9       3.6645     -0.00000
     10       3.8160     -0.00000
     11       5.9480     -0.00000
     12       6.1351     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1817      1.00000
      2      -1.8565      1.00000
      3      -0.2203      1.00000
      4      -0.1855      1.00000
      5      -0.0607      1.00000
      6       0.9794      1.00000
      7       1.2743      1.00000
      8       2.4502      1.02465
      9       3.6645     -0.00000
     10       3.8160     -0.00000
     11       5.9479     -0.00000
     12       6.0964     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1817      1.00000
      2      -1.8565      1.00000
      3      -0.2203      1.00000
      4      -0.1855      1.00000
      5      -0.0607      1.00000
      6       0.9794      1.00000
      7       1.2743      1.00000
      8       2.4502      1.02465
      9       3.6645     -0.00000
     10       3.8160     -0.00000
     11       5.9479     -0.00000
     12       6.1345     -0.00000
 Fermi energy:         2.7630935786

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3363      1.00000
      2     -10.0048      1.00000
      3      -8.0473      1.00000
      4      -5.2818      1.00000
      5      -1.9543      1.00000
      6       1.9510      1.00000
      7       4.4957     -0.00000
      8       6.5208     -0.00000
      9       6.6804     -0.00000
     10      10.8123      0.00000
     11      10.8545      0.00000
     12      15.5969      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0360      1.00000
      2      -9.7034      1.00000
      3      -7.7439      1.00000
      4      -4.9724      1.00000
      5      -1.6503      1.00000
      6       2.2528      1.00091
      7       4.7525     -0.00000
      8       6.7704     -0.00000
      9       6.9245     -0.00000
     10      10.9559      0.00000
     11      11.0692      0.00000
     12      11.9904      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0360      1.00000
      2      -9.7034      1.00000
      3      -7.7439      1.00000
      4      -4.9724      1.00000
      5      -1.6503      1.00000
      6       2.2528      1.00091
      7       4.7525     -0.00000
      8       6.7704     -0.00000
      9       6.9245     -0.00000
     10      10.9559      0.00000
     11      11.0692      0.00000
     12      11.9904      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0360      1.00000
      2      -9.7034      1.00000
      3      -7.7439      1.00000
      4      -4.9724      1.00000
      5      -1.6503      1.00000
      6       2.2528      1.00091
      7       4.7525     -0.00000
      8       6.7704     -0.00000
      9       6.9245     -0.00000
     10      10.9559      0.00000
     11      11.0692      0.00000
     12      11.9904      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1346      1.00000
      2      -8.7989      1.00000
      3      -6.8334      1.00000
      4      -4.0477      1.00000
      5      -0.7444      1.00000
      6       3.1054     -0.01808
      7       5.4883     -0.00000
      8       7.2269     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7778      0.00000
     12      10.4251      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1346      1.00000
      2      -8.7989      1.00000
      3      -6.8334      1.00000
      4      -4.0477      1.00000
      5      -0.7444      1.00000
      6       3.1054     -0.01808
      7       5.4883     -0.00000
      8       7.2269     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7778      0.00000
     12      10.4251      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1346      1.00000
      2      -8.7989      1.00000
      3      -6.8334      1.00000
      4      -4.0477      1.00000
      5      -0.7444      1.00000
      6       3.1054     -0.01808
      7       5.4883     -0.00000
      8       7.2269     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7778      0.00000
     12      10.4251      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6299      1.00000
      2      -7.2882      1.00000
      3      -5.3148      1.00000
      4      -2.5213      1.00000
      5       0.7162      1.00000
      6       3.2814     -0.00075
      7       4.5082     -0.00000
      8       5.0030     -0.00000
      9       6.4614     -0.00000
     10       6.9381     -0.00000
     11       8.6990      0.00000
     12       9.0201      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6299      1.00000
      2      -7.2882      1.00000
      3      -5.3148      1.00000
      4      -2.5213      1.00000
      5       0.7162      1.00000
      6       3.2814     -0.00075
      7       4.5082     -0.00000
      8       5.0030     -0.00000
      9       6.4614     -0.00000
     10       6.9381     -0.00000
     11       8.6990      0.00000
     12       9.0166      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6299      1.00000
      2      -7.2882      1.00000
      3      -5.3148      1.00000
      4      -2.5213      1.00000
      5       0.7162      1.00000
      6       3.2814     -0.00075
      7       4.5082     -0.00000
      8       5.0030     -0.00000
      9       6.4614     -0.00000
     10       6.9381     -0.00000
     11       8.6990      0.00000
     12       8.9922      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5160      1.00000
      2      -5.1670      1.00000
      3      -3.1988      1.00000
      4      -0.7585      1.00000
      5      -0.2221      1.00000
      6       1.0692      1.00000
      7       2.8585      0.14319
      8       3.0718     -0.02573
      9       5.5224     -0.00000
     10       6.4879     -0.00000
     11       8.2683      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5160      1.00000
      2      -5.1670      1.00000
      3      -3.1988      1.00000
      4      -0.7585      1.00000
      5      -0.2221      1.00000
      6       1.0692      1.00000
      7       2.8585      0.14320
      8       3.0718     -0.02573
      9       5.5224     -0.00000
     10       6.4879     -0.00000
     11       8.2682      0.00000
     12       8.6814      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5160      1.00000
      2      -5.1670      1.00000
      3      -3.1988      1.00000
      4      -0.7585      1.00000
      5      -0.2221      1.00000
      6       1.0692      1.00000
      7       2.8585      0.14320
      8       3.0718     -0.02573
      9       5.5224     -0.00000
     10       6.4879     -0.00000
     11       8.2683      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8067      1.00000
      2      -3.7764      1.00000
      3      -2.4963      1.00000
      4      -2.4431      1.00000
      5      -0.8080      1.00000
      6       0.0400      1.00000
      7       2.3553      1.00706
      8       2.6136      0.97500
      9       5.2585     -0.00000
     10       5.6506     -0.00000
     11       8.4132      0.00000
     12       8.9897      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8067      1.00000
      2      -3.7764      1.00000
      3      -2.4963      1.00000
      4      -2.4431      1.00000
      5      -0.8080      1.00000
      6       0.0400      1.00000
      7       2.3553      1.00706
      8       2.6136      0.97499
      9       5.2585     -0.00000
     10       5.6506     -0.00000
     11       8.4132      0.00000
     12       8.9897      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8067      1.00000
      2      -3.7764      1.00000
      3      -2.4963      1.00000
      4      -2.4431      1.00000
      5      -0.8080      1.00000
      6       0.0400      1.00000
      7       2.3553      1.00706
      8       2.6136      0.97499
      9       5.2585     -0.00000
     10       5.6506     -0.00000
     11       8.4132      0.00000
     12       8.9897      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4351      1.00000
      2      -9.1005      1.00000
      3      -7.1370      1.00000
      4      -4.3553      1.00000
      5      -1.0452      1.00000
      6       2.8314      0.22944
      7       5.2548     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9355      0.00000
     11       9.9721      0.00000
     12      10.8504      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4351      1.00000
      2      -9.1005      1.00000
      3      -7.1370      1.00000
      4      -4.3553      1.00000
      5      -1.0452      1.00000
      6       2.8314      0.22944
      7       5.2548     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9355      0.00000
     11       9.9721      0.00000
     12      10.8439      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4351      1.00000
      2      -9.1005      1.00000
      3      -7.1370      1.00000
      4      -4.3553      1.00000
      5      -1.0452      1.00000
      6       2.8314      0.22944
      7       5.2548     -0.00000
      8       7.2496     -0.00000
      9       7.3835     -0.00000
     10       9.9355      0.00000
     11       9.9721      0.00000
     12      10.8481      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2321      1.00000
      2      -7.8931      1.00000
      3      -5.9223      1.00000
      4      -3.1278      1.00000
      5       0.1487      1.00000
      6       3.8522     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9395     -0.00000
     10       8.0083     -0.00000
     11       8.3989      0.00000
     12       8.5537      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2321      1.00000
      2      -7.8931      1.00000
      3      -5.9223      1.00000
      4      -3.1278      1.00000
      5       0.1487      1.00000
      6       3.8522     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9395     -0.00000
     10       8.0083     -0.00000
     11       8.3989      0.00000
     12       8.5537      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2321      1.00000
      2      -7.8931      1.00000
      3      -5.9223      1.00000
      4      -3.1278      1.00000
      5       0.1487      1.00000
      6       3.8522     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9395     -0.00000
     10       8.0083     -0.00000
     11       8.3989      0.00000
     12       8.5537      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2321      1.00000
      2      -7.8931      1.00000
      3      -5.9223      1.00000
      4      -3.1278      1.00000
      5       0.1487      1.00000
      6       3.8522     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9395     -0.00000
     10       8.0083     -0.00000
     11       8.3989      0.00000
     12       8.5537      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2321      1.00000
      2      -7.8931      1.00000
      3      -5.9223      1.00000
      4      -3.1278      1.00000
      5       0.1487      1.00000
      6       3.8522     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9395     -0.00000
     10       8.0083     -0.00000
     11       8.3989      0.00000
     12       8.5537      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2321      1.00000
      2      -7.8931      1.00000
      3      -5.9223      1.00000
      4      -3.1278      1.00000
      5       0.1487      1.00000
      6       3.8522     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9395     -0.00000
     10       8.0083     -0.00000
     11       8.3989      0.00000
     12       8.5537      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4229      1.00000
      2      -6.0770      1.00000
      3      -4.1012      1.00000
      4      -1.3307      1.00000
      5       1.3695      1.00000
      6       2.1578      1.00008
      7       3.1385     -0.01172
      8       4.8935     -0.00000
      9       5.6084     -0.00000
     10       7.0889     -0.00000
     11       7.4581     -0.00000
     12       8.0175     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4229      1.00000
      2      -6.0770      1.00000
      3      -4.1012      1.00000
      4      -1.3307      1.00000
      5       1.3695      1.00000
      6       2.1578      1.00008
      7       3.1385     -0.01172
      8       4.8935     -0.00000
      9       5.6084     -0.00000
     10       7.0889     -0.00000
     11       7.4581     -0.00000
     12       8.0175     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4229      1.00000
      2      -6.0770      1.00000
      3      -4.1012      1.00000
      4      -1.3307      1.00000
      5       1.3695      1.00000
      6       2.1578      1.00008
      7       3.1385     -0.01172
      8       4.8935     -0.00000
      9       5.6084     -0.00000
     10       7.0889     -0.00000
     11       7.4581     -0.00000
     12       8.0175     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4229      1.00000
      2      -6.0770      1.00000
      3      -4.1012      1.00000
      4      -1.3307      1.00000
      5       1.3695      1.00000
      6       2.1578      1.00008
      7       3.1385     -0.01172
      8       4.8935     -0.00000
      9       5.6084     -0.00000
     10       7.0889     -0.00000
     11       7.4581     -0.00000
     12       8.0175     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4229      1.00000
      2      -6.0770      1.00000
      3      -4.1012      1.00000
      4      -1.3307      1.00000
      5       1.3695      1.00000
      6       2.1578      1.00008
      7       3.1385     -0.01172
      8       4.8935     -0.00000
      9       5.6084     -0.00000
     10       7.0889     -0.00000
     11       7.4581     -0.00000
     12       8.0175     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4229      1.00000
      2      -6.0770      1.00000
      3      -4.1012      1.00000
      4      -1.3307      1.00000
      5       1.3695      1.00000
      6       2.1578      1.00008
      7       3.1385     -0.01172
      8       4.8935     -0.00000
      9       5.6084     -0.00000
     10       7.0889     -0.00000
     11       7.4581     -0.00000
     12       8.0175     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0013      1.00000
      2      -3.6552      1.00000
      3      -1.9929      1.00000
      4      -1.7579      1.00000
      5      -0.6189      1.00000
      6       1.0836      1.00000
      7       1.7260      1.00000
      8       4.1084     -0.00000
      9       4.3471     -0.00000
     10       6.5864     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0013      1.00000
      2      -3.6552      1.00000
      3      -1.9929      1.00000
      4      -1.7579      1.00000
      5      -0.6189      1.00000
      6       1.0836      1.00000
      7       1.7260      1.00000
      8       4.1084     -0.00000
      9       4.3471     -0.00000
     10       6.5864     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0013      1.00000
      2      -3.6552      1.00000
      3      -1.9929      1.00000
      4      -1.7579      1.00000
      5      -0.6189      1.00000
      6       1.0836      1.00000
      7       1.7260      1.00000
      8       4.1084     -0.00000
      9       4.3471     -0.00000
     10       6.5864     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0013      1.00000
      2      -3.6552      1.00000
      3      -1.9929      1.00000
      4      -1.7579      1.00000
      5      -0.6189      1.00000
      6       1.0836      1.00000
      7       1.7260      1.00000
      8       4.1084     -0.00000
      9       4.3471     -0.00000
     10       6.5864     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0013      1.00000
      2      -3.6552      1.00000
      3      -1.9929      1.00000
      4      -1.7579      1.00000
      5      -0.6189      1.00000
      6       1.0836      1.00000
      7       1.7260      1.00000
      8       4.1084     -0.00000
      9       4.3471     -0.00000
     10       6.5864     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0013      1.00000
      2      -3.6552      1.00000
      3      -1.9929      1.00000
      4      -1.7579      1.00000
      5      -0.6189      1.00000
      6       1.0836      1.00000
      7       1.7260      1.00000
      8       4.1084     -0.00000
      9       4.3471     -0.00000
     10       6.5864     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7248      1.00000
      2      -6.3804      1.00000
      3      -4.4038      1.00000
      4      -1.6143      1.00000
      5       1.5656      1.00000
      6       4.0089     -0.00000
      7       4.2649     -0.00000
      8       5.2900     -0.00000
      9       5.5120     -0.00000
     10       5.9889     -0.00000
     11       7.0961     -0.00000
     12       7.3953     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7248      1.00000
      2      -6.3804      1.00000
      3      -4.4038      1.00000
      4      -1.6143      1.00000
      5       1.5656      1.00000
      6       4.0089     -0.00000
      7       4.2649     -0.00000
      8       5.2900     -0.00000
      9       5.5120     -0.00000
     10       5.9889     -0.00000
     11       7.0961     -0.00000
     12       7.3953     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7248      1.00000
      2      -6.3804      1.00000
      3      -4.4038      1.00000
      4      -1.6143      1.00000
      5       1.5656      1.00000
      6       4.0089     -0.00000
      7       4.2649     -0.00000
      8       5.2900     -0.00000
      9       5.5120     -0.00000
     10       5.9889     -0.00000
     11       7.0961     -0.00000
     12       7.3953     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6066      1.00000
      2      -4.2597      1.00000
      3      -2.2981      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1680     -0.00726
      8       3.6695     -0.00000
      9       4.0107     -0.00000
     10       4.8314     -0.00000
     11       6.3502     -0.00000
     12       6.8982     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6066      1.00000
      2      -4.2597      1.00000
      3      -2.2981      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1680     -0.00726
      8       3.6695     -0.00000
      9       4.0107     -0.00000
     10       4.8314     -0.00000
     11       6.3502     -0.00000
     12       6.8982     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6066      1.00000
      2      -4.2597      1.00000
      3      -2.2981      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1680     -0.00726
      8       3.6695     -0.00000
      9       4.0107     -0.00000
     10       4.8314     -0.00000
     11       6.3502     -0.00000
     12       6.8982     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6066      1.00000
      2      -4.2597      1.00000
      3      -2.2981      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1680     -0.00726
      8       3.6695     -0.00000
      9       4.0107     -0.00000
     10       4.8314     -0.00000
     11       6.3502     -0.00000
     12       6.8982     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6066      1.00000
      2      -4.2597      1.00000
      3      -2.2981      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1680     -0.00726
      8       3.6695     -0.00000
      9       4.0107     -0.00000
     10       4.8314     -0.00000
     11       6.3502     -0.00000
     12       6.8982     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6066      1.00000
      2      -4.2597      1.00000
      3      -2.2981      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1680     -0.00726
      8       3.6695     -0.00000
      9       4.0107     -0.00000
     10       4.8314     -0.00000
     11       6.3502     -0.00000
     12       6.8982     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9015      1.00000
      2      -2.8627      1.00000
      3      -1.5987      1.00000
      4      -1.5550      1.00000
      5       0.0517      1.00000
      6       0.9188      1.00000
      7       2.7069      0.72237
      8       2.9728     -0.02922
      9       3.8375     -0.00000
     10       4.7714     -0.00000
     11       6.1538     -0.00000
     12       6.4685     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9015      1.00000
      2      -2.8627      1.00000
      3      -1.5987      1.00000
      4      -1.5550      1.00000
      5       0.0517      1.00000
      6       0.9188      1.00000
      7       2.7069      0.72237
      8       2.9728     -0.02922
      9       3.8375     -0.00000
     10       4.7714     -0.00000
     11       6.1538     -0.00000
     12       6.4685     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9015      1.00000
      2      -2.8627      1.00000
      3      -1.5987      1.00000
      4      -1.5550      1.00000
      5       0.0517      1.00000
      6       0.9188      1.00000
      7       2.7069      0.72237
      8       2.9728     -0.02922
      9       3.8375     -0.00000
     10       4.7714     -0.00000
     11       6.1538     -0.00000
     12       6.4685     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1817      1.00000
      2      -1.8565      1.00000
      3      -0.2203      1.00000
      4      -0.1855      1.00000
      5      -0.0607      1.00000
      6       0.9794      1.00000
      7       1.2743      1.00000
      8       2.4502      1.02465
      9       3.6645     -0.00000
     10       3.8160     -0.00000
     11       5.9480     -0.00000
     12       6.1467     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1817      1.00000
      2      -1.8565      1.00000
      3      -0.2203      1.00000
      4      -0.1855      1.00000
      5      -0.0607      1.00000
      6       0.9794      1.00000
      7       1.2743      1.00000
      8       2.4502      1.02465
      9       3.6645     -0.00000
     10       3.8160     -0.00000
     11       5.9480     -0.00000
     12       6.1542     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1817      1.00000
      2      -1.8565      1.00000
      3      -0.2203      1.00000
      4      -0.1855      1.00000
      5      -0.0607      1.00000
      6       0.9794      1.00000
      7       1.2743      1.00000
      8       2.4502      1.02465
      9       3.6645     -0.00000
     10       3.8160     -0.00000
     11       5.9480     -0.00000
     12       6.1590     -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
  8.086  13.804  -0.000  -0.002   0.000   0.000  -0.005   0.000
 13.804  23.560  -0.000  -0.003   0.000   0.000  -0.009   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783   0.000
  0.000   0.000   0.000  -0.000   5.468   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.804  23.560   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.399 -62.168  -0.000  -0.125   0.000   0.000  -0.014  -0.000
-62.168  33.204   0.000   0.058  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099   0.000  -0.000  -0.325  -0.000   0.000
 -0.125   0.058   0.000   1.662  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.099   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  -0.255  -0.000   0.000   0.039   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      0.0014: real time      0.0014
    FORHF :  cpu time    114.7647: real time    115.6822
    FORNL :  cpu time      0.3439: real time      0.3492
    FORCOR:  cpu time      1.8868: real time      1.8983
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.604E-05 -.429E-05 0.155E+03   0.410E-13 0.247E-13 -.154E+03   -.607E-05 0.460E-05 -.113E+01
   0.232E-05 0.392E-07 0.509E+02   -.130E-12 -.780E-13 -.512E+02   -.630E-05 -.632E-06 0.528E+00
   0.257E-05 0.103E-05 -.526E+02   0.127E-12 0.781E-13 0.528E+02   -.946E-06 -.146E-05 -.242E+00
   0.323E-05 -.359E-05 -.153E+03   -.373E-13 -.200E-13 0.153E+03   -.486E-05 0.389E-05 0.827E+00
 -----------------------------------------------------------------------------------------------
   0.181E-04 -.533E-05 0.333E-01   0.721E-15 0.484E-14 0.000E+00   -.182E-04 0.640E-05 -.125E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.167468
      1.42873      0.82488      2.33311        -0.000003     -0.000000      0.157546
      2.85746      1.64976      4.65928         0.000003     -0.000000      0.003537
      0.00000      0.00000      7.05654        -0.000001      0.000000      0.006386
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001      0.021102


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97650977 eV

  energy  without entropy=      -10.97703327  energy(sigma->0) =      -10.97668427
 
 d Force =-0.2606908E-06[-0.328E-06,-0.193E-06]  d Energy =-0.2542220E-06-0.647E-08
 d Force =-0.6475338E-02[-0.648E-02,-0.648E-02]  d Ewald  =-0.6475338E-02-0.318E-11


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


    POTLOK:  cpu time      1.8800: real time      1.8913


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.257E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0187
 eigenvalue spectrum of G is  0.0187


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


    WAVPRE:  cpu time      0.0054: real time      0.0545
    FEWALD:  cpu time      0.0002: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0344
    POTLOK:  cpu time      1.8801: real time      1.8924
    EDDIAG:  cpu time    155.7967: real time    157.1868
    CHARGE:  cpu time      0.1549: real time      0.1564
 writing wavefunctions
     LOOP+:  cpu time   1696.6246: real time   1711.8892


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


    POTLOK:  cpu time      0.6552: real time      0.6612
    SETDIJ:  cpu time      1.2360: real time      1.2416
    TRIAL :  cpu time    155.7879: real time    157.1739
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    157.8417: real time    159.2419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5771660E-03  (-0.1804972E-02)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020954 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.11807098
  -Hartree energ DENC   =      -500.48901528
  -exchange      EXHF   =        26.41991817
  -V(xc)+E(xc)   XCENC  =       -66.91475321
  PAW double counting   =     81921.02849827   -81840.26094340
  entropy T*S    EENTRO =         0.00049108
  eigenvalues    EBANDS =       -34.78768763
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97592894 eV

  energy without entropy =      -10.97642002  energy(sigma->0) =      -10.97609264
  exchange ACFDT corr.  =        -0.00167797  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6495
    SETDIJ:  cpu time      1.2337: real time      1.2391
    TRIAL :  cpu time    156.3233: real time    157.7084
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    158.3589: real time    159.7571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4006337E-03  (-0.4631432E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020958 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.11807098
  -Hartree energ DENC   =      -500.45629459
  -exchange      EXHF   =        26.41945747
  -V(xc)+E(xc)   XCENC  =       -66.91488302
  PAW double counting   =     81923.04269698   -81842.27516014
  entropy T*S    EENTRO =         0.00049060
  eigenvalues    EBANDS =       -34.82014149
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97632958 eV

  energy without entropy =      -10.97682017  energy(sigma->0) =      -10.97649311
  exchange ACFDT corr.  =        -0.00170972  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6497
    SETDIJ:  cpu time      1.2335: real time      1.2392
    TRIAL :  cpu time    155.5628: real time    156.9422
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    157.5984: real time    158.9910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4223408E-04  (-0.4644564E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0020959 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.11807098
  -Hartree energ DENC   =      -500.44998747
  -exchange      EXHF   =        26.41942061
  -V(xc)+E(xc)   XCENC  =       -66.91489519
  PAW double counting   =     81922.82731687   -81842.05979051
  entropy T*S    EENTRO =         0.00051927
  eigenvalues    EBANDS =       -34.82643083
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97637181 eV

  energy without entropy =      -10.97689108  energy(sigma->0) =      -10.97654490
  exchange ACFDT corr.  =        -0.00171007  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6491
    SETDIJ:  cpu time      1.2349: real time      1.2404
    TRIAL :  cpu time    155.8814: real time    157.2660
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1559: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    157.9179: real time    159.3159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8839097E-04  (-0.2284084E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020962 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.11807098
  -Hartree energ DENC   =      -500.46236956
  -exchange      EXHF   =        26.41961077
  -V(xc)+E(xc)   XCENC  =       -66.91484284
  PAW double counting   =     81921.49305361   -81840.72549996
  entropy T*S    EENTRO =         0.00051922
  eigenvalues    EBANDS =       -34.81443562
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646020 eV

  energy without entropy =      -10.97697942  energy(sigma->0) =      -10.97663327
  exchange ACFDT corr.  =        -0.00169473  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2326: real time      1.2384
    TRIAL :  cpu time    155.4871: real time    156.8662
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    157.5219: real time    158.9141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2032451E-04  (-0.1191268E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020964 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.11807098
  -Hartree energ DENC   =      -500.46646152
  -exchange      EXHF   =        26.41961324
  -V(xc)+E(xc)   XCENC  =       -66.91484035
  PAW double counting   =     81921.50071994   -81840.73316560
  entropy T*S    EENTRO =         0.00050559
  eigenvalues    EBANDS =       -34.81036958
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648053 eV

  energy without entropy =      -10.97698612  energy(sigma->0) =      -10.97664906
  exchange ACFDT corr.  =        -0.00169481  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6496
    SETDIJ:  cpu time      1.2354: real time      1.2412
    TRIAL :  cpu time    155.5587: real time    156.9399
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.5968: real time    158.9911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1864390E-04  (-0.1004768E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020963 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.11807098
  -Hartree energ DENC   =      -500.46294880
  -exchange      EXHF   =        26.41951722
  -V(xc)+E(xc)   XCENC  =       -66.91486540
  PAW double counting   =     81922.29139529   -81841.52387165
  entropy T*S    EENTRO =         0.00050649
  eigenvalues    EBANDS =       -34.81373556
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649917 eV

  energy without entropy =      -10.97700566  energy(sigma->0) =      -10.97666800
  exchange ACFDT corr.  =        -0.00170217  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6495
    SETDIJ:  cpu time      1.2362: real time      1.2417
    TRIAL :  cpu time    155.5660: real time    156.9507
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    157.6038: real time    159.0017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8541771E-05  (-0.3022825E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020962 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.11807098
  -Hartree energ DENC   =      -500.46228061
  -exchange      EXHF   =        26.41952010
  -V(xc)+E(xc)   XCENC  =       -66.91486459
  PAW double counting   =     81922.55622645   -81841.78869801
  entropy T*S    EENTRO =         0.00051286
  eigenvalues    EBANDS =       -34.81442167
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650771 eV

  energy without entropy =      -10.97702057  energy(sigma->0) =      -10.97667866
  exchange ACFDT corr.  =        -0.00170174  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     41(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6499
    SETDIJ:  cpu time      1.2359: real time      1.2415
    TRIAL :  cpu time    155.8395: real time    157.2276
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    155.7638: real time    157.1501
    CHARGE:  cpu time      0.1554: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    313.6417: real time    316.4292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3612848E-05  (-0.3672519E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020961 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.11807098
  -Hartree energ DENC   =      -500.46328782
  -exchange      EXHF   =        26.41955121
  -V(xc)+E(xc)   XCENC  =       -66.91485373
  PAW double counting   =     81922.60552670   -81841.83798558
  entropy T*S    EENTRO =         0.00051138
  eigenvalues    EBANDS =       -34.81348927
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97651132 eV

  energy without entropy =      -10.97702270  energy(sigma->0) =      -10.97668178
  exchange ACFDT corr.  =        -0.00169837  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1135


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4540       2 -70.3831       3 -70.4117       4 -70.5144
 
 
 
 E-fermi :   2.7630     XC(G=0):  -4.7910     alpha+bet : -8.1680

 Fermi energy:         2.7630079158

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3342      1.00000
      2     -10.0059      1.00000
      3      -8.0481      1.00000
      4      -5.2817      1.00000
      5      -1.9542      1.00000
      6       1.9500      1.00000
      7       4.4958     -0.00000
      8       6.5207     -0.00000
      9       6.6804     -0.00000
     10      10.8124      0.00000
     11      10.8543      0.00000
     12      15.5706      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0339      1.00000
      2      -9.7046      1.00000
      3      -7.7447      1.00000
      4      -4.9723      1.00000
      5      -1.6502      1.00000
      6       2.2518      1.00091
      7       4.7525     -0.00000
      8       6.7703     -0.00000
      9       6.9245     -0.00000
     10      10.9561      0.00000
     11      11.0692      0.00000
     12      11.9922      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0339      1.00000
      2      -9.7046      1.00000
      3      -7.7447      1.00000
      4      -4.9723      1.00000
      5      -1.6502      1.00000
      6       2.2518      1.00091
      7       4.7525     -0.00000
      8       6.7703     -0.00000
      9       6.9245     -0.00000
     10      10.9561      0.00000
     11      11.0692      0.00000
     12      11.9922      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0339      1.00000
      2      -9.7046      1.00000
      3      -7.7447      1.00000
      4      -4.9723      1.00000
      5      -1.6502      1.00000
      6       2.2518      1.00091
      7       4.7525     -0.00000
      8       6.7703     -0.00000
      9       6.9245     -0.00000
     10      10.9561      0.00000
     11      11.0692      0.00000
     12      11.9922      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1325      1.00000
      2      -8.8000      1.00000
      3      -6.8342      1.00000
      4      -4.0475      1.00000
      5      -0.7444      1.00000
      6       3.1045     -0.01815
      7       5.4883     -0.00000
      8       7.2278     -0.00000
      9       7.5756     -0.00000
     10       8.1035     -0.00000
     11       8.7764      0.00000
     12      10.4243      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1325      1.00000
      2      -8.8000      1.00000
      3      -6.8342      1.00000
      4      -4.0475      1.00000
      5      -0.7444      1.00000
      6       3.1045     -0.01815
      7       5.4883     -0.00000
      8       7.2278     -0.00000
      9       7.5756     -0.00000
     10       8.1035     -0.00000
     11       8.7764      0.00000
     12      10.4243      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1325      1.00000
      2      -8.8000      1.00000
      3      -6.8342      1.00000
      4      -4.0475      1.00000
      5      -0.7444      1.00000
      6       3.1045     -0.01815
      7       5.4883     -0.00000
      8       7.2278     -0.00000
      9       7.5756     -0.00000
     10       8.1035     -0.00000
     11       8.7764      0.00000
     12      10.4243      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6278      1.00000
      2      -7.2893      1.00000
      3      -5.3155      1.00000
      4      -2.5211      1.00000
      5       0.7163      1.00000
      6       3.2831     -0.00074
      7       4.5079     -0.00000
      8       5.0015     -0.00000
      9       6.4606     -0.00000
     10       6.9381     -0.00000
     11       8.6990      0.00000
     12       8.9552      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6278      1.00000
      2      -7.2893      1.00000
      3      -5.3155      1.00000
      4      -2.5211      1.00000
      5       0.7163      1.00000
      6       3.2831     -0.00074
      7       4.5079     -0.00000
      8       5.0015     -0.00000
      9       6.4606     -0.00000
     10       6.9381     -0.00000
     11       8.6990      0.00000
     12       8.9586      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6278      1.00000
      2      -7.2893      1.00000
      3      -5.3155      1.00000
      4      -2.5211      1.00000
      5       0.7163      1.00000
      6       3.2831     -0.00074
      7       4.5079     -0.00000
      8       5.0015     -0.00000
      9       6.4606     -0.00000
     10       6.9381     -0.00000
     11       8.6990      0.00000
     12       8.9575      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5139      1.00000
      2      -5.1681      1.00000
      3      -3.1996      1.00000
      4      -0.7569      1.00000
      5      -0.2217      1.00000
      6       1.0684      1.00000
      7       2.8582      0.14289
      8       3.0713     -0.02569
      9       5.5225     -0.00000
     10       6.4872     -0.00000
     11       8.2684      0.00000
     12       8.6816      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5139      1.00000
      2      -5.1681      1.00000
      3      -3.1996      1.00000
      4      -0.7569      1.00000
      5      -0.2217      1.00000
      6       1.0684      1.00000
      7       2.8582      0.14289
      8       3.0713     -0.02569
      9       5.5225     -0.00000
     10       6.4872     -0.00000
     11       8.2683      0.00000
     12       8.6816      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5139      1.00000
      2      -5.1681      1.00000
      3      -3.1996      1.00000
      4      -0.7569      1.00000
      5      -0.2217      1.00000
      6       1.0684      1.00000
      7       2.8582      0.14289
      8       3.0713     -0.02569
      9       5.5225     -0.00000
     10       6.4872     -0.00000
     11       8.2684      0.00000
     12       8.6816      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8044      1.00000
      2      -3.7742      1.00000
      3      -2.4947      1.00000
      4      -2.4471      1.00000
      5      -0.8089      1.00000
      6       0.0394      1.00000
      7       2.3555      1.00705
      8       2.6137      0.97522
      9       5.2584     -0.00000
     10       5.6510     -0.00000
     11       8.4124      0.00000
     12       8.9893      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8044      1.00000
      2      -3.7742      1.00000
      3      -2.4947      1.00000
      4      -2.4471      1.00000
      5      -0.8089      1.00000
      6       0.0394      1.00000
      7       2.3555      1.00705
      8       2.6137      0.97522
      9       5.2584     -0.00000
     10       5.6510     -0.00000
     11       8.4124      0.00000
     12       8.9893      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8044      1.00000
      2      -3.7742      1.00000
      3      -2.4947      1.00000
      4      -2.4471      1.00000
      5      -0.8089      1.00000
      6       0.0394      1.00000
      7       2.3555      1.00705
      8       2.6137      0.97522
      9       5.2584     -0.00000
     10       5.6510     -0.00000
     11       8.4124      0.00000
     12       8.9893      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4331      1.00000
      2      -9.1016      1.00000
      3      -7.1378      1.00000
      4      -4.3552      1.00000
      5      -1.0452      1.00000
      6       2.8305      0.23055
      7       5.2549     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9399      0.00000
     11       9.9720      0.00000
     12      10.8596      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4331      1.00000
      2      -9.1016      1.00000
      3      -7.1378      1.00000
      4      -4.3552      1.00000
      5      -1.0452      1.00000
      6       2.8305      0.23055
      7       5.2549     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9399      0.00000
     11       9.9720      0.00000
     12      10.8553      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4331      1.00000
      2      -9.1016      1.00000
      3      -7.1378      1.00000
      4      -4.3552      1.00000
      5      -1.0452      1.00000
      6       2.8305      0.23055
      7       5.2549     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9399      0.00000
     11       9.9720      0.00000
     12      10.8569      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2301      1.00000
      2      -7.8942      1.00000
      3      -5.9231      1.00000
      4      -3.1277      1.00000
      5       0.1487      1.00000
      6       3.8515     -0.00000
      7       5.6186     -0.00000
      8       6.4169     -0.00000
      9       6.9382     -0.00000
     10       8.0095     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2301      1.00000
      2      -7.8942      1.00000
      3      -5.9231      1.00000
      4      -3.1277      1.00000
      5       0.1487      1.00000
      6       3.8515     -0.00000
      7       5.6186     -0.00000
      8       6.4169     -0.00000
      9       6.9382     -0.00000
     10       8.0095     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2301      1.00000
      2      -7.8942      1.00000
      3      -5.9231      1.00000
      4      -3.1277      1.00000
      5       0.1487      1.00000
      6       3.8515     -0.00000
      7       5.6186     -0.00000
      8       6.4169     -0.00000
      9       6.9382     -0.00000
     10       8.0095     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2301      1.00000
      2      -7.8942      1.00000
      3      -5.9231      1.00000
      4      -3.1277      1.00000
      5       0.1487      1.00000
      6       3.8515     -0.00000
      7       5.6186     -0.00000
      8       6.4169     -0.00000
      9       6.9382     -0.00000
     10       8.0095     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2301      1.00000
      2      -7.8942      1.00000
      3      -5.9231      1.00000
      4      -3.1277      1.00000
      5       0.1487      1.00000
      6       3.8515     -0.00000
      7       5.6186     -0.00000
      8       6.4169     -0.00000
      9       6.9382     -0.00000
     10       8.0095     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2301      1.00000
      2      -7.8942      1.00000
      3      -5.9231      1.00000
      4      -3.1277      1.00000
      5       0.1487      1.00000
      6       3.8515     -0.00000
      7       5.6186     -0.00000
      8       6.4169     -0.00000
      9       6.9382     -0.00000
     10       8.0095     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4208      1.00000
      2      -6.0782      1.00000
      3      -4.1019      1.00000
      4      -1.3305      1.00000
      5       1.3707      1.00000
      6       2.1587      1.00008
      7       3.1375     -0.01172
      8       4.8926     -0.00000
      9       5.6077     -0.00000
     10       7.0903     -0.00000
     11       7.4581     -0.00000
     12       8.0179     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4208      1.00000
      2      -6.0782      1.00000
      3      -4.1019      1.00000
      4      -1.3305      1.00000
      5       1.3707      1.00000
      6       2.1587      1.00008
      7       3.1375     -0.01172
      8       4.8926     -0.00000
      9       5.6077     -0.00000
     10       7.0903     -0.00000
     11       7.4581     -0.00000
     12       8.0179     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4208      1.00000
      2      -6.0782      1.00000
      3      -4.1019      1.00000
      4      -1.3305      1.00000
      5       1.3707      1.00000
      6       2.1587      1.00008
      7       3.1375     -0.01172
      8       4.8926     -0.00000
      9       5.6077     -0.00000
     10       7.0903     -0.00000
     11       7.4581     -0.00000
     12       8.0179     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4208      1.00000
      2      -6.0782      1.00000
      3      -4.1019      1.00000
      4      -1.3305      1.00000
      5       1.3707      1.00000
      6       2.1587      1.00008
      7       3.1375     -0.01172
      8       4.8926     -0.00000
      9       5.6077     -0.00000
     10       7.0903     -0.00000
     11       7.4581     -0.00000
     12       8.0179     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4208      1.00000
      2      -6.0782      1.00000
      3      -4.1019      1.00000
      4      -1.3305      1.00000
      5       1.3707      1.00000
      6       2.1587      1.00008
      7       3.1375     -0.01172
      8       4.8926     -0.00000
      9       5.6077     -0.00000
     10       7.0903     -0.00000
     11       7.4581     -0.00000
     12       8.0179     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4208      1.00000
      2      -6.0782      1.00000
      3      -4.1019      1.00000
      4      -1.3305      1.00000
      5       1.3707      1.00000
      6       2.1587      1.00008
      7       3.1375     -0.01172
      8       4.8926     -0.00000
      9       5.6077     -0.00000
     10       7.0903     -0.00000
     11       7.4581     -0.00000
     12       8.0179     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9991      1.00000
      2      -3.6563      1.00000
      3      -1.9901      1.00000
      4      -1.7593      1.00000
      5      -0.6201      1.00000
      6       1.0834      1.00000
      7       1.7255      1.00000
      8       4.1086     -0.00000
      9       4.3471     -0.00000
     10       6.5880     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9991      1.00000
      2      -3.6563      1.00000
      3      -1.9901      1.00000
      4      -1.7593      1.00000
      5      -0.6201      1.00000
      6       1.0834      1.00000
      7       1.7255      1.00000
      8       4.1086     -0.00000
      9       4.3471     -0.00000
     10       6.5880     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9991      1.00000
      2      -3.6563      1.00000
      3      -1.9901      1.00000
      4      -1.7593      1.00000
      5      -0.6201      1.00000
      6       1.0834      1.00000
      7       1.7255      1.00000
      8       4.1086     -0.00000
      9       4.3471     -0.00000
     10       6.5880     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9991      1.00000
      2      -3.6563      1.00000
      3      -1.9901      1.00000
      4      -1.7593      1.00000
      5      -0.6201      1.00000
      6       1.0834      1.00000
      7       1.7255      1.00000
      8       4.1086     -0.00000
      9       4.3471     -0.00000
     10       6.5880     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9991      1.00000
      2      -3.6563      1.00000
      3      -1.9901      1.00000
      4      -1.7593      1.00000
      5      -0.6201      1.00000
      6       1.0834      1.00000
      7       1.7255      1.00000
      8       4.1086     -0.00000
      9       4.3471     -0.00000
     10       6.5880     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9991      1.00000
      2      -3.6563      1.00000
      3      -1.9901      1.00000
      4      -1.7593      1.00000
      5      -0.6201      1.00000
      6       1.0834      1.00000
      7       1.7255      1.00000
      8       4.1086     -0.00000
      9       4.3471     -0.00000
     10       6.5880     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7227      1.00000
      2      -6.3816      1.00000
      3      -4.4046      1.00000
      4      -1.6141      1.00000
      5       1.5657      1.00000
      6       4.0104     -0.00000
      7       4.2673     -0.00000
      8       5.2886     -0.00000
      9       5.5128     -0.00000
     10       5.9862     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7227      1.00000
      2      -6.3816      1.00000
      3      -4.4046      1.00000
      4      -1.6141      1.00000
      5       1.5657      1.00000
      6       4.0104     -0.00000
      7       4.2673     -0.00000
      8       5.2886     -0.00000
      9       5.5128     -0.00000
     10       5.9862     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7227      1.00000
      2      -6.3816      1.00000
      3      -4.4046      1.00000
      4      -1.6141      1.00000
      5       1.5657      1.00000
      6       4.0104     -0.00000
      7       4.2673     -0.00000
      8       5.2886     -0.00000
      9       5.5128     -0.00000
     10       5.9862     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6044      1.00000
      2      -4.2608      1.00000
      3      -2.2989      1.00000
      4       0.1118      1.00000
      5       0.6609      1.00000
      6       1.9025      1.00000
      7       3.1700     -0.00723
      8       3.6681     -0.00000
      9       4.0111     -0.00000
     10       4.8306     -0.00000
     11       6.3499     -0.00000
     12       6.8976     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6044      1.00000
      2      -4.2608      1.00000
      3      -2.2989      1.00000
      4       0.1118      1.00000
      5       0.6609      1.00000
      6       1.9025      1.00000
      7       3.1700     -0.00723
      8       3.6681     -0.00000
      9       4.0111     -0.00000
     10       4.8306     -0.00000
     11       6.3499     -0.00000
     12       6.8976     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6044      1.00000
      2      -4.2608      1.00000
      3      -2.2989      1.00000
      4       0.1118      1.00000
      5       0.6609      1.00000
      6       1.9025      1.00000
      7       3.1700     -0.00723
      8       3.6681     -0.00000
      9       4.0111     -0.00000
     10       4.8306     -0.00000
     11       6.3499     -0.00000
     12       6.8976     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6044      1.00000
      2      -4.2608      1.00000
      3      -2.2989      1.00000
      4       0.1118      1.00000
      5       0.6609      1.00000
      6       1.9025      1.00000
      7       3.1700     -0.00723
      8       3.6681     -0.00000
      9       4.0111     -0.00000
     10       4.8306     -0.00000
     11       6.3499     -0.00000
     12       6.8976     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6044      1.00000
      2      -4.2608      1.00000
      3      -2.2989      1.00000
      4       0.1118      1.00000
      5       0.6609      1.00000
      6       1.9025      1.00000
      7       3.1700     -0.00723
      8       3.6681     -0.00000
      9       4.0111     -0.00000
     10       4.8306     -0.00000
     11       6.3499     -0.00000
     12       6.8976     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6044      1.00000
      2      -4.2608      1.00000
      3      -2.2989      1.00000
      4       0.1118      1.00000
      5       0.6609      1.00000
      6       1.9025      1.00000
      7       3.1700     -0.00723
      8       3.6681     -0.00000
      9       4.0111     -0.00000
     10       4.8306     -0.00000
     11       6.3499     -0.00000
     12       6.8976     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8991      1.00000
      2      -2.8605      1.00000
      3      -1.5949      1.00000
      4      -1.5612      1.00000
      5       0.0507      1.00000
      6       0.9182      1.00000
      7       2.7099      0.72134
      8       2.9713     -0.02920
      9       3.8375     -0.00000
     10       4.7710     -0.00000
     11       6.1537     -0.00000
     12       6.4671     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8991      1.00000
      2      -2.8605      1.00000
      3      -1.5949      1.00000
      4      -1.5612      1.00000
      5       0.0507      1.00000
      6       0.9182      1.00000
      7       2.7099      0.72135
      8       2.9713     -0.02920
      9       3.8375     -0.00000
     10       4.7710     -0.00000
     11       6.1537     -0.00000
     12       6.4671     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8991      1.00000
      2      -2.8605      1.00000
      3      -1.5949      1.00000
      4      -1.5612      1.00000
      5       0.0507      1.00000
      6       0.9182      1.00000
      7       2.7099      0.72134
      8       2.9713     -0.02920
      9       3.8375     -0.00000
     10       4.7710     -0.00000
     11       6.1537     -0.00000
     12       6.4671     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1794      1.00000
      2      -1.8576      1.00000
      3      -0.2176      1.00000
      4      -0.1811      1.00000
      5      -0.0640      1.00000
      6       0.9776      1.00000
      7       1.2737      1.00000
      8       2.4497      1.02469
      9       3.6631     -0.00000
     10       3.8164     -0.00000
     11       5.9478     -0.00000
     12       6.1327     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1794      1.00000
      2      -1.8576      1.00000
      3      -0.2176      1.00000
      4      -0.1810      1.00000
      5      -0.0640      1.00000
      6       0.9776      1.00000
      7       1.2737      1.00000
      8       2.4497      1.02469
      9       3.6631     -0.00000
     10       3.8164     -0.00000
     11       5.9477     -0.00000
     12       6.0936     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1794      1.00000
      2      -1.8576      1.00000
      3      -0.2176      1.00000
      4      -0.1811      1.00000
      5      -0.0640      1.00000
      6       0.9776      1.00000
      7       1.2737      1.00000
      8       2.4497      1.02469
      9       3.6631     -0.00000
     10       3.8164     -0.00000
     11       5.9477     -0.00000
     12       6.1321     -0.00000
 Fermi energy:         2.7630079158

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3342      1.00000
      2     -10.0059      1.00000
      3      -8.0481      1.00000
      4      -5.2817      1.00000
      5      -1.9542      1.00000
      6       1.9500      1.00000
      7       4.4958     -0.00000
      8       6.5207     -0.00000
      9       6.6804     -0.00000
     10      10.8124      0.00000
     11      10.8543      0.00000
     12      15.5967      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0339      1.00000
      2      -9.7046      1.00000
      3      -7.7447      1.00000
      4      -4.9723      1.00000
      5      -1.6502      1.00000
      6       2.2518      1.00091
      7       4.7525     -0.00000
      8       6.7703     -0.00000
      9       6.9245     -0.00000
     10      10.9561      0.00000
     11      11.0692      0.00000
     12      11.9922      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0339      1.00000
      2      -9.7046      1.00000
      3      -7.7447      1.00000
      4      -4.9723      1.00000
      5      -1.6502      1.00000
      6       2.2518      1.00091
      7       4.7525     -0.00000
      8       6.7703     -0.00000
      9       6.9245     -0.00000
     10      10.9561      0.00000
     11      11.0692      0.00000
     12      11.9922      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0339      1.00000
      2      -9.7046      1.00000
      3      -7.7447      1.00000
      4      -4.9723      1.00000
      5      -1.6502      1.00000
      6       2.2518      1.00091
      7       4.7525     -0.00000
      8       6.7703     -0.00000
      9       6.9245     -0.00000
     10      10.9561      0.00000
     11      11.0692      0.00000
     12      11.9922      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1325      1.00000
      2      -8.8000      1.00000
      3      -6.8342      1.00000
      4      -4.0475      1.00000
      5      -0.7444      1.00000
      6       3.1045     -0.01815
      7       5.4883     -0.00000
      8       7.2278     -0.00000
      9       7.5756     -0.00000
     10       8.1035     -0.00000
     11       8.7764      0.00000
     12      10.4243      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1325      1.00000
      2      -8.8000      1.00000
      3      -6.8342      1.00000
      4      -4.0475      1.00000
      5      -0.7444      1.00000
      6       3.1045     -0.01815
      7       5.4883     -0.00000
      8       7.2278     -0.00000
      9       7.5756     -0.00000
     10       8.1035     -0.00000
     11       8.7764      0.00000
     12      10.4243      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1325      1.00000
      2      -8.8000      1.00000
      3      -6.8342      1.00000
      4      -4.0475      1.00000
      5      -0.7444      1.00000
      6       3.1045     -0.01815
      7       5.4883     -0.00000
      8       7.2278     -0.00000
      9       7.5756     -0.00000
     10       8.1035     -0.00000
     11       8.7764      0.00000
     12      10.4243      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6278      1.00000
      2      -7.2893      1.00000
      3      -5.3155      1.00000
      4      -2.5211      1.00000
      5       0.7163      1.00000
      6       3.2831     -0.00074
      7       4.5079     -0.00000
      8       5.0015     -0.00000
      9       6.4606     -0.00000
     10       6.9381     -0.00000
     11       8.6990      0.00000
     12       9.0171      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6278      1.00000
      2      -7.2893      1.00000
      3      -5.3155      1.00000
      4      -2.5211      1.00000
      5       0.7163      1.00000
      6       3.2831     -0.00074
      7       4.5079     -0.00000
      8       5.0015     -0.00000
      9       6.4606     -0.00000
     10       6.9381     -0.00000
     11       8.6990      0.00000
     12       9.0152      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6278      1.00000
      2      -7.2893      1.00000
      3      -5.3155      1.00000
      4      -2.5211      1.00000
      5       0.7163      1.00000
      6       3.2831     -0.00074
      7       4.5079     -0.00000
      8       5.0015     -0.00000
      9       6.4606     -0.00000
     10       6.9381     -0.00000
     11       8.6990      0.00000
     12       8.9910      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5139      1.00000
      2      -5.1681      1.00000
      3      -3.1996      1.00000
      4      -0.7569      1.00000
      5      -0.2217      1.00000
      6       1.0684      1.00000
      7       2.8582      0.14289
      8       3.0713     -0.02569
      9       5.5225     -0.00000
     10       6.4872     -0.00000
     11       8.2684      0.00000
     12       8.6816      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5139      1.00000
      2      -5.1681      1.00000
      3      -3.1996      1.00000
      4      -0.7569      1.00000
      5      -0.2217      1.00000
      6       1.0684      1.00000
      7       2.8582      0.14289
      8       3.0713     -0.02569
      9       5.5225     -0.00000
     10       6.4872     -0.00000
     11       8.2683      0.00000
     12       8.6816      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5139      1.00000
      2      -5.1681      1.00000
      3      -3.1996      1.00000
      4      -0.7569      1.00000
      5      -0.2217      1.00000
      6       1.0684      1.00000
      7       2.8582      0.14289
      8       3.0713     -0.02569
      9       5.5225     -0.00000
     10       6.4872     -0.00000
     11       8.2684      0.00000
     12       8.6816      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8044      1.00000
      2      -3.7742      1.00000
      3      -2.4947      1.00000
      4      -2.4471      1.00000
      5      -0.8089      1.00000
      6       0.0394      1.00000
      7       2.3555      1.00705
      8       2.6137      0.97522
      9       5.2584     -0.00000
     10       5.6510     -0.00000
     11       8.4124      0.00000
     12       8.9893      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8044      1.00000
      2      -3.7742      1.00000
      3      -2.4947      1.00000
      4      -2.4471      1.00000
      5      -0.8089      1.00000
      6       0.0394      1.00000
      7       2.3555      1.00705
      8       2.6137      0.97522
      9       5.2584     -0.00000
     10       5.6510     -0.00000
     11       8.4124      0.00000
     12       8.9893      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8044      1.00000
      2      -3.7742      1.00000
      3      -2.4947      1.00000
      4      -2.4471      1.00000
      5      -0.8089      1.00000
      6       0.0394      1.00000
      7       2.3555      1.00705
      8       2.6137      0.97522
      9       5.2584     -0.00000
     10       5.6510     -0.00000
     11       8.4124      0.00000
     12       8.9893      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4331      1.00000
      2      -9.1016      1.00000
      3      -7.1378      1.00000
      4      -4.3552      1.00000
      5      -1.0452      1.00000
      6       2.8305      0.23056
      7       5.2549     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9399      0.00000
     11       9.9720      0.00000
     12      10.8505      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4331      1.00000
      2      -9.1016      1.00000
      3      -7.1378      1.00000
      4      -4.3552      1.00000
      5      -1.0452      1.00000
      6       2.8305      0.23056
      7       5.2549     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9399      0.00000
     11       9.9720      0.00000
     12      10.8458      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4331      1.00000
      2      -9.1016      1.00000
      3      -7.1378      1.00000
      4      -4.3552      1.00000
      5      -1.0452      1.00000
      6       2.8305      0.23056
      7       5.2549     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9399      0.00000
     11       9.9720      0.00000
     12      10.8485      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2301      1.00000
      2      -7.8942      1.00000
      3      -5.9231      1.00000
      4      -3.1277      1.00000
      5       0.1487      1.00000
      6       3.8515     -0.00000
      7       5.6186     -0.00000
      8       6.4169     -0.00000
      9       6.9382     -0.00000
     10       8.0095     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2301      1.00000
      2      -7.8942      1.00000
      3      -5.9231      1.00000
      4      -3.1277      1.00000
      5       0.1487      1.00000
      6       3.8515     -0.00000
      7       5.6186     -0.00000
      8       6.4169     -0.00000
      9       6.9382     -0.00000
     10       8.0095     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2301      1.00000
      2      -7.8942      1.00000
      3      -5.9231      1.00000
      4      -3.1277      1.00000
      5       0.1487      1.00000
      6       3.8515     -0.00000
      7       5.6186     -0.00000
      8       6.4169     -0.00000
      9       6.9382     -0.00000
     10       8.0095     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2301      1.00000
      2      -7.8942      1.00000
      3      -5.9231      1.00000
      4      -3.1277      1.00000
      5       0.1487      1.00000
      6       3.8515     -0.00000
      7       5.6186     -0.00000
      8       6.4169     -0.00000
      9       6.9382     -0.00000
     10       8.0095     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2301      1.00000
      2      -7.8942      1.00000
      3      -5.9231      1.00000
      4      -3.1277      1.00000
      5       0.1487      1.00000
      6       3.8515     -0.00000
      7       5.6186     -0.00000
      8       6.4169     -0.00000
      9       6.9382     -0.00000
     10       8.0095     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2301      1.00000
      2      -7.8942      1.00000
      3      -5.9231      1.00000
      4      -3.1277      1.00000
      5       0.1487      1.00000
      6       3.8515     -0.00000
      7       5.6186     -0.00000
      8       6.4169     -0.00000
      9       6.9382     -0.00000
     10       8.0095     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4208      1.00000
      2      -6.0782      1.00000
      3      -4.1020      1.00000
      4      -1.3305      1.00000
      5       1.3707      1.00000
      6       2.1587      1.00008
      7       3.1375     -0.01172
      8       4.8926     -0.00000
      9       5.6077     -0.00000
     10       7.0903     -0.00000
     11       7.4581     -0.00000
     12       8.0179     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4208      1.00000
      2      -6.0782      1.00000
      3      -4.1020      1.00000
      4      -1.3305      1.00000
      5       1.3707      1.00000
      6       2.1587      1.00008
      7       3.1375     -0.01172
      8       4.8926     -0.00000
      9       5.6077     -0.00000
     10       7.0903     -0.00000
     11       7.4581     -0.00000
     12       8.0179     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4208      1.00000
      2      -6.0782      1.00000
      3      -4.1020      1.00000
      4      -1.3305      1.00000
      5       1.3707      1.00000
      6       2.1587      1.00008
      7       3.1375     -0.01172
      8       4.8926     -0.00000
      9       5.6077     -0.00000
     10       7.0903     -0.00000
     11       7.4581     -0.00000
     12       8.0179     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4208      1.00000
      2      -6.0782      1.00000
      3      -4.1020      1.00000
      4      -1.3305      1.00000
      5       1.3707      1.00000
      6       2.1587      1.00008
      7       3.1375     -0.01172
      8       4.8926     -0.00000
      9       5.6077     -0.00000
     10       7.0903     -0.00000
     11       7.4581     -0.00000
     12       8.0179     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4208      1.00000
      2      -6.0782      1.00000
      3      -4.1020      1.00000
      4      -1.3305      1.00000
      5       1.3707      1.00000
      6       2.1587      1.00008
      7       3.1375     -0.01172
      8       4.8926     -0.00000
      9       5.6077     -0.00000
     10       7.0903     -0.00000
     11       7.4581     -0.00000
     12       8.0179     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4208      1.00000
      2      -6.0782      1.00000
      3      -4.1020      1.00000
      4      -1.3305      1.00000
      5       1.3707      1.00000
      6       2.1587      1.00008
      7       3.1375     -0.01172
      8       4.8926     -0.00000
      9       5.6077     -0.00000
     10       7.0903     -0.00000
     11       7.4581     -0.00000
     12       8.0179     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9991      1.00000
      2      -3.6563      1.00000
      3      -1.9901      1.00000
      4      -1.7593      1.00000
      5      -0.6201      1.00000
      6       1.0834      1.00000
      7       1.7255      1.00000
      8       4.1086     -0.00000
      9       4.3471     -0.00000
     10       6.5880     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9991      1.00000
      2      -3.6563      1.00000
      3      -1.9901      1.00000
      4      -1.7593      1.00000
      5      -0.6201      1.00000
      6       1.0834      1.00000
      7       1.7255      1.00000
      8       4.1086     -0.00000
      9       4.3471     -0.00000
     10       6.5880     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9991      1.00000
      2      -3.6563      1.00000
      3      -1.9901      1.00000
      4      -1.7593      1.00000
      5      -0.6201      1.00000
      6       1.0834      1.00000
      7       1.7255      1.00000
      8       4.1086     -0.00000
      9       4.3471     -0.00000
     10       6.5880     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9991      1.00000
      2      -3.6563      1.00000
      3      -1.9901      1.00000
      4      -1.7593      1.00000
      5      -0.6201      1.00000
      6       1.0834      1.00000
      7       1.7255      1.00000
      8       4.1086     -0.00000
      9       4.3471     -0.00000
     10       6.5880     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9991      1.00000
      2      -3.6563      1.00000
      3      -1.9901      1.00000
      4      -1.7593      1.00000
      5      -0.6201      1.00000
      6       1.0834      1.00000
      7       1.7255      1.00000
      8       4.1086     -0.00000
      9       4.3471     -0.00000
     10       6.5880     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9991      1.00000
      2      -3.6563      1.00000
      3      -1.9901      1.00000
      4      -1.7593      1.00000
      5      -0.6201      1.00000
      6       1.0834      1.00000
      7       1.7255      1.00000
      8       4.1086     -0.00000
      9       4.3471     -0.00000
     10       6.5880     -0.00000
     11       7.0442     -0.00000
     12       7.8127     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7227      1.00000
      2      -6.3816      1.00000
      3      -4.4046      1.00000
      4      -1.6141      1.00000
      5       1.5657      1.00000
      6       4.0104     -0.00000
      7       4.2673     -0.00000
      8       5.2886     -0.00000
      9       5.5128     -0.00000
     10       5.9862     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7227      1.00000
      2      -6.3816      1.00000
      3      -4.4046      1.00000
      4      -1.6141      1.00000
      5       1.5657      1.00000
      6       4.0104     -0.00000
      7       4.2673     -0.00000
      8       5.2886     -0.00000
      9       5.5128     -0.00000
     10       5.9862     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7227      1.00000
      2      -6.3816      1.00000
      3      -4.4046      1.00000
      4      -1.6141      1.00000
      5       1.5657      1.00000
      6       4.0104     -0.00000
      7       4.2673     -0.00000
      8       5.2886     -0.00000
      9       5.5128     -0.00000
     10       5.9862     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6044      1.00000
      2      -4.2608      1.00000
      3      -2.2989      1.00000
      4       0.1118      1.00000
      5       0.6609      1.00000
      6       1.9025      1.00000
      7       3.1700     -0.00723
      8       3.6681     -0.00000
      9       4.0111     -0.00000
     10       4.8306     -0.00000
     11       6.3499     -0.00000
     12       6.8976     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6044      1.00000
      2      -4.2608      1.00000
      3      -2.2989      1.00000
      4       0.1118      1.00000
      5       0.6609      1.00000
      6       1.9025      1.00000
      7       3.1700     -0.00723
      8       3.6681     -0.00000
      9       4.0111     -0.00000
     10       4.8306     -0.00000
     11       6.3499     -0.00000
     12       6.8976     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6044      1.00000
      2      -4.2608      1.00000
      3      -2.2989      1.00000
      4       0.1118      1.00000
      5       0.6609      1.00000
      6       1.9025      1.00000
      7       3.1700     -0.00723
      8       3.6681     -0.00000
      9       4.0111     -0.00000
     10       4.8306     -0.00000
     11       6.3499     -0.00000
     12       6.8976     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6044      1.00000
      2      -4.2608      1.00000
      3      -2.2989      1.00000
      4       0.1118      1.00000
      5       0.6609      1.00000
      6       1.9025      1.00000
      7       3.1700     -0.00723
      8       3.6681     -0.00000
      9       4.0111     -0.00000
     10       4.8306     -0.00000
     11       6.3499     -0.00000
     12       6.8976     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6044      1.00000
      2      -4.2608      1.00000
      3      -2.2989      1.00000
      4       0.1118      1.00000
      5       0.6609      1.00000
      6       1.9025      1.00000
      7       3.1700     -0.00723
      8       3.6681     -0.00000
      9       4.0111     -0.00000
     10       4.8306     -0.00000
     11       6.3499     -0.00000
     12       6.8976     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6044      1.00000
      2      -4.2608      1.00000
      3      -2.2989      1.00000
      4       0.1118      1.00000
      5       0.6609      1.00000
      6       1.9025      1.00000
      7       3.1700     -0.00723
      8       3.6681     -0.00000
      9       4.0111     -0.00000
     10       4.8306     -0.00000
     11       6.3499     -0.00000
     12       6.8976     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8991      1.00000
      2      -2.8605      1.00000
      3      -1.5949      1.00000
      4      -1.5612      1.00000
      5       0.0507      1.00000
      6       0.9182      1.00000
      7       2.7099      0.72134
      8       2.9713     -0.02920
      9       3.8375     -0.00000
     10       4.7710     -0.00000
     11       6.1537     -0.00000
     12       6.4671     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8991      1.00000
      2      -2.8605      1.00000
      3      -1.5949      1.00000
      4      -1.5612      1.00000
      5       0.0507      1.00000
      6       0.9182      1.00000
      7       2.7099      0.72135
      8       2.9713     -0.02920
      9       3.8375     -0.00000
     10       4.7710     -0.00000
     11       6.1537     -0.00000
     12       6.4671     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8991      1.00000
      2      -2.8605      1.00000
      3      -1.5949      1.00000
      4      -1.5612      1.00000
      5       0.0507      1.00000
      6       0.9182      1.00000
      7       2.7099      0.72134
      8       2.9713     -0.02920
      9       3.8375     -0.00000
     10       4.7710     -0.00000
     11       6.1537     -0.00000
     12       6.4671     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1794      1.00000
      2      -1.8576      1.00000
      3      -0.2176      1.00000
      4      -0.1811      1.00000
      5      -0.0640      1.00000
      6       0.9776      1.00000
      7       1.2737      1.00000
      8       2.4497      1.02469
      9       3.6631     -0.00000
     10       3.8164     -0.00000
     11       5.9478     -0.00000
     12       6.1452     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1794      1.00000
      2      -1.8576      1.00000
      3      -0.2176      1.00000
      4      -0.1811      1.00000
      5      -0.0640      1.00000
      6       0.9776      1.00000
      7       1.2737      1.00000
      8       2.4497      1.02469
      9       3.6631     -0.00000
     10       3.8164     -0.00000
     11       5.9478     -0.00000
     12       6.1534     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1794      1.00000
      2      -1.8576      1.00000
      3      -0.2176      1.00000
      4      -0.1811      1.00000
      5      -0.0640      1.00000
      6       0.9776      1.00000
      7       1.2737      1.00000
      8       2.4497      1.02469
      9       3.6631     -0.00000
     10       3.8164     -0.00000
     11       5.9477     -0.00000
     12       6.1590     -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
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.471  -0.000
 -0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.404 -62.170  -0.000  -0.126   0.000   0.000  -0.014   0.000
-62.170  33.205   0.000   0.058  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099  -0.000  -0.000  -0.326   0.000   0.000
 -0.126   0.058  -0.000   1.662  -0.000   0.000  -0.255   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
 -0.014   0.009   0.000  -0.255   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      0.0014: real time      0.0015
    FORHF :  cpu time    114.7939: real time    115.7111
    FORNL :  cpu time      0.3444: real time      0.3494
    FORCOR:  cpu time      1.8843: real time      1.8956
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.115E-05 -.202E-05 0.155E+03   0.407E-13 0.245E-13 -.154E+03   -.165E-05 0.152E-05 -.112E+01
   -.600E-05 0.401E-06 0.509E+02   -.134E-12 -.792E-13 -.512E+02   0.551E-05 0.221E-06 0.530E+00
   -.320E-05 0.243E-05 -.526E+02   0.134E-12 0.836E-13 0.528E+02   0.357E-05 -.151E-05 -.243E+00
   0.468E-05 0.361E-06 -.153E+03   -.395E-13 -.241E-13 0.153E+03   -.487E-05 -.120E-05 0.828E+00
 -----------------------------------------------------------------------------------------------
   -.640E-06 0.281E-05 -.138E-01   0.721E-15 0.484E-14 0.284E-13   0.256E-05 -.969E-06 -.918E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.158676
      1.42873      0.82488      2.33311        -0.000000      0.000001      0.149005
      2.85746      1.64976      4.65952         0.000001      0.000001     -0.005800
      0.00000      0.00000      7.05677        -0.000000     -0.000001      0.015471
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002     -0.022715


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97651132 eV

  energy  without entropy=      -10.97702270  energy(sigma->0) =      -10.97668178
 
 d Force = 0.2302431E-05[ 0.228E-05, 0.232E-05]  d Energy = 0.1553999E-05 0.748E-06
 d Force = 0.4809672E-01[ 0.481E-01, 0.481E-01]  d Ewald  = 0.4809672E-01-0.165E-11


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


    POTLOK:  cpu time      1.8790: real time      1.8905


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.132E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0044
 eigenvalue spectrum of G is  0.0044


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


    WAVPRE:  cpu time      1.1018: real time      1.2848
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0338: real time      0.0340
    POTLOK:  cpu time      1.8799: real time      1.8924
    EDDIAG:  cpu time    155.9758: real time    157.3625
    CHARGE:  cpu time      0.1555: real time      0.1570
 writing wavefunctions
     LOOP+:  cpu time   1696.6531: real time   1712.4958


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


    POTLOK:  cpu time      0.6445: real time      0.6506
    SETDIJ:  cpu time      1.2367: real time      1.2422
    TRIAL :  cpu time    155.9672: real time    157.3526
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1553: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    158.0106: real time    159.4103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6094569E-03  (-0.1905233E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020959 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.12356774
  -Hartree energ DENC   =      -500.46007628
  -exchange      EXHF   =        26.41936288
  -V(xc)+E(xc)   XCENC  =       -66.91489712
  PAW double counting   =     81923.88236370   -81843.11482727
  entropy T*S    EENTRO =         0.00053097
  eigenvalues    EBANDS =       -34.82130388
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97589825 eV

  energy without entropy =      -10.97642923  energy(sigma->0) =      -10.97607525
  exchange ACFDT corr.  =        -0.00171698  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2371: real time      1.2429
    TRIAL :  cpu time    155.8065: real time    157.1809
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    157.8460: real time    159.2333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4243091E-03  (-0.4453660E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020957 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.12356774
  -Hartree energ DENC   =      -500.47678816
  -exchange      EXHF   =        26.41971518
  -V(xc)+E(xc)   XCENC  =       -66.91480358
  PAW double counting   =     81922.33201002   -81841.56447094
  entropy T*S    EENTRO =         0.00052768
  eigenvalues    EBANDS =       -34.80551695
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97632256 eV

  energy without entropy =      -10.97685024  energy(sigma->0) =      -10.97649846
  exchange ACFDT corr.  =        -0.00168889  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6504
    SETDIJ:  cpu time      1.2342: real time      1.2397
    TRIAL :  cpu time    155.8882: real time    157.2629
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1557: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    157.9252: real time    159.3128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4102134E-04  (-0.4911123E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020960 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.12356774
  -Hartree energ DENC   =      -500.47325893
  -exchange      EXHF   =        26.41967937
  -V(xc)+E(xc)   XCENC  =       -66.91481583
  PAW double counting   =     81922.73367053   -81841.96613113
  entropy T*S    EENTRO =         0.00049931
  eigenvalues    EBANDS =       -34.80903617
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97636358 eV

  energy without entropy =      -10.97686289  energy(sigma->0) =      -10.97653002
  exchange ACFDT corr.  =        -0.00169063  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6487
    SETDIJ:  cpu time      1.2349: real time      1.2407
    TRIAL :  cpu time    155.7793: real time    157.1672
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.8162: real time    159.2172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9399069E-04  (-0.2278134E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020958 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.12356774
  -Hartree energ DENC   =      -500.46246509
  -exchange      EXHF   =        26.41947387
  -V(xc)+E(xc)   XCENC  =       -66.91487281
  PAW double counting   =     81923.90069272   -81843.13317266
  entropy T*S    EENTRO =         0.00050202
  eigenvalues    EBANDS =       -34.81961381
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97645758 eV

  energy without entropy =      -10.97695960  energy(sigma->0) =      -10.97662492
  exchange ACFDT corr.  =        -0.00170586  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6495
    SETDIJ:  cpu time      1.2371: real time      1.2426
    TRIAL :  cpu time    156.0536: real time    157.4322
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time    158.0916: real time    159.4834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2039580E-04  (-0.1262115E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020956 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.12356774
  -Hartree energ DENC   =      -500.46463190
  -exchange      EXHF   =        26.41949784
  -V(xc)+E(xc)   XCENC  =       -66.91486642
  PAW double counting   =     81923.87678321   -81843.10926286
  entropy T*S    EENTRO =         0.00051701
  eigenvalues    EBANDS =       -34.81750076
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647797 eV

  energy without entropy =      -10.97699498  energy(sigma->0) =      -10.97665031
  exchange ACFDT corr.  =        -0.00170439  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6499
    SETDIJ:  cpu time      1.2368: real time      1.2423
    TRIAL :  cpu time    155.5821: real time    156.9723
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1560: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    157.6214: real time    159.0247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2062139E-04  (-0.9406630E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020955 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.12356774
  -Hartree energ DENC   =      -500.47085865
  -exchange      EXHF   =        26.41960803
  -V(xc)+E(xc)   XCENC  =       -66.91483726
  PAW double counting   =     81923.35827915   -81842.59074133
  entropy T*S    EENTRO =         0.00051536
  eigenvalues    EBANDS =       -34.81146644
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649859 eV

  energy without entropy =      -10.97701395  energy(sigma->0) =      -10.97667038
  exchange ACFDT corr.  =        -0.00169633  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     42(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6493
    SETDIJ:  cpu time      1.2365: real time      1.2420
    TRIAL :  cpu time    155.6121: real time    156.9984
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    157.6500: real time    159.0494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8114512E-05  (-0.3251995E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020956 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.12356774
  -Hartree energ DENC   =      -500.47008620
  -exchange      EXHF   =        26.41960022
  -V(xc)+E(xc)   XCENC  =       -66.91483949
  PAW double counting   =     81923.47645925   -81842.70892357
  entropy T*S    EENTRO =         0.00050755
  eigenvalues    EBANDS =       -34.81223318
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650671 eV

  energy without entropy =      -10.97701425  energy(sigma->0) =      -10.97667589
  exchange ACFDT corr.  =        -0.00169720  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     42(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6498
    SETDIJ:  cpu time      1.2357: real time      1.2415
    TRIAL :  cpu time    155.6327: real time    157.0270
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    156.3758: real time    157.7753
    CHARGE:  cpu time      0.1555: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    314.0464: real time    316.8535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4301837E-05  (-0.3476511E-05)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0020955 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.12356774
  -Hartree energ DENC   =      -500.46673409
  -exchange      EXHF   =        26.41955448
  -V(xc)+E(xc)   XCENC  =       -66.91485391
  PAW double counting   =     81923.84682363   -81843.07929810
  entropy T*S    EENTRO =         0.00050849
  eigenvalues    EBANDS =       -34.81550367
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97651101 eV

  energy without entropy =      -10.97701950  energy(sigma->0) =      -10.97668051
  exchange ACFDT corr.  =        -0.00170138  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0682


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4840       2 -70.3973       3 -70.3979       4 -70.4847
 
 
 
 E-fermi :   2.7630     XC(G=0):  -4.7910     alpha+bet : -8.1680

 Fermi energy:         2.7629853342

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3361      1.00000
      2     -10.0048      1.00000
      3      -8.0472      1.00000
      4      -5.2822      1.00000
      5      -1.9544      1.00000
      6       1.9505      1.00000
      7       4.4957     -0.00000
      8       6.5208     -0.00000
      9       6.6804     -0.00000
     10      10.8121      0.00000
     11      10.8546      0.00000
     12      15.5683      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0358      1.00000
      2      -9.7035      1.00000
      3      -7.7438      1.00000
      4      -4.9727      1.00000
      5      -1.6504      1.00000
      6       2.2523      1.00090
      7       4.7524     -0.00000
      8       6.7703     -0.00000
      9       6.9244     -0.00000
     10      10.9558      0.00000
     11      11.0693      0.00000
     12      11.9904      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0358      1.00000
      2      -9.7035      1.00000
      3      -7.7438      1.00000
      4      -4.9727      1.00000
      5      -1.6504      1.00000
      6       2.2523      1.00090
      7       4.7524     -0.00000
      8       6.7703     -0.00000
      9       6.9244     -0.00000
     10      10.9558      0.00000
     11      11.0693      0.00000
     12      11.9904      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0358      1.00000
      2      -9.7035      1.00000
      3      -7.7438      1.00000
      4      -4.9727      1.00000
      5      -1.6504      1.00000
      6       2.2523      1.00090
      7       4.7524     -0.00000
      8       6.7703     -0.00000
      9       6.9244     -0.00000
     10      10.9558      0.00000
     11      11.0693      0.00000
     12      11.9904      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1344      1.00000
      2      -8.7989      1.00000
      3      -6.8333      1.00000
      4      -4.0480      1.00000
      5      -0.7446      1.00000
      6       3.1050     -0.01816
      7       5.4882     -0.00000
      8       7.2270     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7778      0.00000
     12      10.4252      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1344      1.00000
      2      -8.7989      1.00000
      3      -6.8333      1.00000
      4      -4.0480      1.00000
      5      -0.7446      1.00000
      6       3.1050     -0.01816
      7       5.4882     -0.00000
      8       7.2270     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7778      0.00000
     12      10.4252      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1344      1.00000
      2      -8.7989      1.00000
      3      -6.8333      1.00000
      4      -4.0480      1.00000
      5      -0.7446      1.00000
      6       3.1050     -0.01816
      7       5.4882     -0.00000
      8       7.2270     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7778      0.00000
     12      10.4252      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6297      1.00000
      2      -7.2883      1.00000
      3      -5.3146      1.00000
      4      -2.5216      1.00000
      5       0.7161      1.00000
      6       3.2815     -0.00074
      7       4.5079     -0.00000
      8       5.0028     -0.00000
      9       6.4615     -0.00000
     10       6.9381     -0.00000
     11       8.6989      0.00000
     12       8.9549      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6297      1.00000
      2      -7.2883      1.00000
      3      -5.3146      1.00000
      4      -2.5216      1.00000
      5       0.7161      1.00000
      6       3.2815     -0.00074
      7       4.5079     -0.00000
      8       5.0028     -0.00000
      9       6.4615     -0.00000
     10       6.9381     -0.00000
     11       8.6989      0.00000
     12       8.9579      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6297      1.00000
      2      -7.2883      1.00000
      3      -5.3146      1.00000
      4      -2.5216      1.00000
      5       0.7161      1.00000
      6       3.2815     -0.00074
      7       4.5079     -0.00000
      8       5.0028     -0.00000
      9       6.4615     -0.00000
     10       6.9381     -0.00000
     11       8.6989      0.00000
     12       8.9570      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5159      1.00000
      2      -5.1670      1.00000
      3      -3.1987      1.00000
      4      -0.7585      1.00000
      5      -0.2222      1.00000
      6       1.0691      1.00000
      7       2.8585      0.14291
      8       3.0718     -0.02570
      9       5.5222     -0.00000
     10       6.4876     -0.00000
     11       8.2681      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5159      1.00000
      2      -5.1670      1.00000
      3      -3.1987      1.00000
      4      -0.7585      1.00000
      5      -0.2222      1.00000
      6       1.0691      1.00000
      7       2.8585      0.14292
      8       3.0718     -0.02570
      9       5.5222     -0.00000
     10       6.4876     -0.00000
     11       8.2681      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5159      1.00000
      2      -5.1670      1.00000
      3      -3.1987      1.00000
      4      -0.7585      1.00000
      5      -0.2222      1.00000
      6       1.0691      1.00000
      7       2.8585      0.14291
      8       3.0718     -0.02570
      9       5.5222     -0.00000
     10       6.4876     -0.00000
     11       8.2681      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8066      1.00000
      2      -3.7761      1.00000
      3      -2.4965      1.00000
      4      -2.4430      1.00000
      5      -0.8078      1.00000
      6       0.0401      1.00000
      7       2.3551      1.00705
      8       2.6133      0.97524
      9       5.2585     -0.00000
     10       5.6505     -0.00000
     11       8.4128      0.00000
     12       8.9896      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8066      1.00000
      2      -3.7761      1.00000
      3      -2.4965      1.00000
      4      -2.4430      1.00000
      5      -0.8078      1.00000
      6       0.0401      1.00000
      7       2.3551      1.00705
      8       2.6133      0.97524
      9       5.2585     -0.00000
     10       5.6505     -0.00000
     11       8.4128      0.00000
     12       8.9896      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8066      1.00000
      2      -3.7761      1.00000
      3      -2.4965      1.00000
      4      -2.4430      1.00000
      5      -0.8078      1.00000
      6       0.0401      1.00000
      7       2.3551      1.00705
      8       2.6133      0.97524
      9       5.2585     -0.00000
     10       5.6505     -0.00000
     11       8.4128      0.00000
     12       8.9896      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4350      1.00000
      2      -9.1006      1.00000
      3      -7.1369      1.00000
      4      -4.3556      1.00000
      5      -1.0454      1.00000
      6       2.8309      0.23078
      7       5.2548     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9355      0.00000
     11       9.9723      0.00000
     12      10.8560      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4350      1.00000
      2      -9.1006      1.00000
      3      -7.1369      1.00000
      4      -4.3556      1.00000
      5      -1.0454      1.00000
      6       2.8309      0.23078
      7       5.2548     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9355      0.00000
     11       9.9723      0.00000
     12      10.8554      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4350      1.00000
      2      -9.1006      1.00000
      3      -7.1369      1.00000
      4      -4.3556      1.00000
      5      -1.0454      1.00000
      6       2.8309      0.23078
      7       5.2548     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9355      0.00000
     11       9.9723      0.00000
     12      10.8574      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2320      1.00000
      2      -7.8931      1.00000
      3      -5.9222      1.00000
      4      -3.1281      1.00000
      5       0.1485      1.00000
      6       3.8518     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9394     -0.00000
     10       8.0084     -0.00000
     11       8.3989      0.00000
     12       8.5538      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2320      1.00000
      2      -7.8931      1.00000
      3      -5.9222      1.00000
      4      -3.1281      1.00000
      5       0.1485      1.00000
      6       3.8518     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9394     -0.00000
     10       8.0084     -0.00000
     11       8.3989      0.00000
     12       8.5538      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2320      1.00000
      2      -7.8931      1.00000
      3      -5.9222      1.00000
      4      -3.1281      1.00000
      5       0.1485      1.00000
      6       3.8518     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9394     -0.00000
     10       8.0084     -0.00000
     11       8.3989      0.00000
     12       8.5538      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2320      1.00000
      2      -7.8931      1.00000
      3      -5.9222      1.00000
      4      -3.1281      1.00000
      5       0.1485      1.00000
      6       3.8518     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9394     -0.00000
     10       8.0084     -0.00000
     11       8.3989      0.00000
     12       8.5538      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2320      1.00000
      2      -7.8931      1.00000
      3      -5.9222      1.00000
      4      -3.1281      1.00000
      5       0.1485      1.00000
      6       3.8518     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9394     -0.00000
     10       8.0084     -0.00000
     11       8.3989      0.00000
     12       8.5538      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2320      1.00000
      2      -7.8931      1.00000
      3      -5.9222      1.00000
      4      -3.1281      1.00000
      5       0.1485      1.00000
      6       3.8518     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9394     -0.00000
     10       8.0084     -0.00000
     11       8.3989      0.00000
     12       8.5538      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4228      1.00000
      2      -6.0771      1.00000
      3      -4.1010      1.00000
      4      -1.3310      1.00000
      5       1.3696      1.00000
      6       2.1578      1.00008
      7       3.1384     -0.01172
      8       4.8937     -0.00000
      9       5.6081     -0.00000
     10       7.0888     -0.00000
     11       7.4580     -0.00000
     12       8.0176     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4228      1.00000
      2      -6.0771      1.00000
      3      -4.1010      1.00000
      4      -1.3310      1.00000
      5       1.3696      1.00000
      6       2.1578      1.00008
      7       3.1384     -0.01172
      8       4.8937     -0.00000
      9       5.6081     -0.00000
     10       7.0888     -0.00000
     11       7.4580     -0.00000
     12       8.0176     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4228      1.00000
      2      -6.0771      1.00000
      3      -4.1010      1.00000
      4      -1.3310      1.00000
      5       1.3696      1.00000
      6       2.1578      1.00008
      7       3.1384     -0.01172
      8       4.8937     -0.00000
      9       5.6081     -0.00000
     10       7.0888     -0.00000
     11       7.4580     -0.00000
     12       8.0176     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4228      1.00000
      2      -6.0771      1.00000
      3      -4.1010      1.00000
      4      -1.3310      1.00000
      5       1.3696      1.00000
      6       2.1578      1.00008
      7       3.1384     -0.01172
      8       4.8937     -0.00000
      9       5.6081     -0.00000
     10       7.0888     -0.00000
     11       7.4580     -0.00000
     12       8.0176     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4228      1.00000
      2      -6.0771      1.00000
      3      -4.1010      1.00000
      4      -1.3310      1.00000
      5       1.3696      1.00000
      6       2.1578      1.00008
      7       3.1384     -0.01172
      8       4.8937     -0.00000
      9       5.6081     -0.00000
     10       7.0888     -0.00000
     11       7.4580     -0.00000
     12       8.0176     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4228      1.00000
      2      -6.0771      1.00000
      3      -4.1010      1.00000
      4      -1.3310      1.00000
      5       1.3696      1.00000
      6       2.1578      1.00008
      7       3.1384     -0.01172
      8       4.8937     -0.00000
      9       5.6081     -0.00000
     10       7.0888     -0.00000
     11       7.4580     -0.00000
     12       8.0176     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0012      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7577      1.00000
      5      -0.6190      1.00000
      6       1.0835      1.00000
      7       1.7259      1.00000
      8       4.1082     -0.00000
      9       4.3470     -0.00000
     10       6.5865     -0.00000
     11       7.0441     -0.00000
     12       7.8126     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0012      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7577      1.00000
      5      -0.6190      1.00000
      6       1.0835      1.00000
      7       1.7259      1.00000
      8       4.1082     -0.00000
      9       4.3470     -0.00000
     10       6.5865     -0.00000
     11       7.0441     -0.00000
     12       7.8126     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0012      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7577      1.00000
      5      -0.6190      1.00000
      6       1.0835      1.00000
      7       1.7259      1.00000
      8       4.1082     -0.00000
      9       4.3470     -0.00000
     10       6.5865     -0.00000
     11       7.0441     -0.00000
     12       7.8126     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0012      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7577      1.00000
      5      -0.6190      1.00000
      6       1.0835      1.00000
      7       1.7259      1.00000
      8       4.1082     -0.00000
      9       4.3470     -0.00000
     10       6.5865     -0.00000
     11       7.0441     -0.00000
     12       7.8126     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0012      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7577      1.00000
      5      -0.6190      1.00000
      6       1.0835      1.00000
      7       1.7259      1.00000
      8       4.1082     -0.00000
      9       4.3470     -0.00000
     10       6.5865     -0.00000
     11       7.0441     -0.00000
     12       7.8126     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0012      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7577      1.00000
      5      -0.6190      1.00000
      6       1.0835      1.00000
      7       1.7259      1.00000
      8       4.1082     -0.00000
      9       4.3470     -0.00000
     10       6.5865     -0.00000
     11       7.0441     -0.00000
     12       7.8126     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7246      1.00000
      2      -6.3805      1.00000
      3      -4.4037      1.00000
      4      -1.6145      1.00000
      5       1.5655      1.00000
      6       4.0091     -0.00000
      7       4.2650     -0.00000
      8       5.2899     -0.00000
      9       5.5118     -0.00000
     10       5.9887     -0.00000
     11       7.0961     -0.00000
     12       7.3954     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7246      1.00000
      2      -6.3805      1.00000
      3      -4.4037      1.00000
      4      -1.6145      1.00000
      5       1.5655      1.00000
      6       4.0091     -0.00000
      7       4.2650     -0.00000
      8       5.2899     -0.00000
      9       5.5118     -0.00000
     10       5.9887     -0.00000
     11       7.0961     -0.00000
     12       7.3954     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7246      1.00000
      2      -6.3805      1.00000
      3      -4.4037      1.00000
      4      -1.6145      1.00000
      5       1.5655      1.00000
      6       4.0091     -0.00000
      7       4.2650     -0.00000
      8       5.2899     -0.00000
      9       5.5118     -0.00000
     10       5.9887     -0.00000
     11       7.0961     -0.00000
     12       7.3954     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2597      1.00000
      3      -2.2979      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1681     -0.00723
      8       3.6697     -0.00000
      9       4.0107     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2597      1.00000
      3      -2.2979      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1681     -0.00723
      8       3.6697     -0.00000
      9       4.0107     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2597      1.00000
      3      -2.2979      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1681     -0.00723
      8       3.6697     -0.00000
      9       4.0107     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2597      1.00000
      3      -2.2979      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1681     -0.00723
      8       3.6697     -0.00000
      9       4.0107     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2597      1.00000
      3      -2.2979      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1681     -0.00723
      8       3.6697     -0.00000
      9       4.0107     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2597      1.00000
      3      -2.2979      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1681     -0.00723
      8       3.6697     -0.00000
      9       4.0107     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9014      1.00000
      2      -2.8625      1.00000
      3      -1.5989      1.00000
      4      -1.5549      1.00000
      5       0.0518      1.00000
      6       0.9189      1.00000
      7       2.7070      0.72111
      8       2.9726     -0.02919
      9       3.8373     -0.00000
     10       4.7713     -0.00000
     11       6.1537     -0.00000
     12       6.4687     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9014      1.00000
      2      -2.8625      1.00000
      3      -1.5989      1.00000
      4      -1.5549      1.00000
      5       0.0518      1.00000
      6       0.9189      1.00000
      7       2.7070      0.72111
      8       2.9726     -0.02919
      9       3.8373     -0.00000
     10       4.7713     -0.00000
     11       6.1537     -0.00000
     12       6.4687     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9014      1.00000
      2      -2.8625      1.00000
      3      -1.5989      1.00000
      4      -1.5549      1.00000
      5       0.0518      1.00000
      6       0.9189      1.00000
      7       2.7070      0.72111
      8       2.9726     -0.02919
      9       3.8373     -0.00000
     10       4.7713     -0.00000
     11       6.1537     -0.00000
     12       6.4687     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1815      1.00000
      2      -1.8566      1.00000
      3      -0.2201      1.00000
      4      -0.1853      1.00000
      5      -0.0604      1.00000
      6       0.9794      1.00000
      7       1.2743      1.00000
      8       2.4503      1.02469
      9       3.6644     -0.00000
     10       3.8161     -0.00000
     11       5.9477     -0.00000
     12       6.1309     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1815      1.00000
      2      -1.8566      1.00000
      3      -0.2201      1.00000
      4      -0.1853      1.00000
      5      -0.0604      1.00000
      6       0.9794      1.00000
      7       1.2743      1.00000
      8       2.4503      1.02469
      9       3.6644     -0.00000
     10       3.8161     -0.00000
     11       5.9477     -0.00000
     12       6.0914     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1815      1.00000
      2      -1.8566      1.00000
      3      -0.2201      1.00000
      4      -0.1853      1.00000
      5      -0.0604      1.00000
      6       0.9794      1.00000
      7       1.2743      1.00000
      8       2.4503      1.02469
      9       3.6644     -0.00000
     10       3.8161     -0.00000
     11       5.9477     -0.00000
     12       6.1302     -0.00000
 Fermi energy:         2.7629853342

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3361      1.00000
      2     -10.0048      1.00000
      3      -8.0472      1.00000
      4      -5.2822      1.00000
      5      -1.9544      1.00000
      6       1.9505      1.00000
      7       4.4957     -0.00000
      8       6.5208     -0.00000
      9       6.6804     -0.00000
     10      10.8121      0.00000
     11      10.8546      0.00000
     12      15.5969      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0358      1.00000
      2      -9.7035      1.00000
      3      -7.7438      1.00000
      4      -4.9727      1.00000
      5      -1.6504      1.00000
      6       2.2523      1.00090
      7       4.7524     -0.00000
      8       6.7703     -0.00000
      9       6.9244     -0.00000
     10      10.9558      0.00000
     11      11.0693      0.00000
     12      11.9904      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0358      1.00000
      2      -9.7035      1.00000
      3      -7.7438      1.00000
      4      -4.9727      1.00000
      5      -1.6504      1.00000
      6       2.2523      1.00090
      7       4.7524     -0.00000
      8       6.7703     -0.00000
      9       6.9244     -0.00000
     10      10.9558      0.00000
     11      11.0693      0.00000
     12      11.9904      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0358      1.00000
      2      -9.7035      1.00000
      3      -7.7438      1.00000
      4      -4.9727      1.00000
      5      -1.6504      1.00000
      6       2.2523      1.00090
      7       4.7524     -0.00000
      8       6.7703     -0.00000
      9       6.9244     -0.00000
     10      10.9558      0.00000
     11      11.0693      0.00000
     12      11.9904      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1344      1.00000
      2      -8.7989      1.00000
      3      -6.8333      1.00000
      4      -4.0480      1.00000
      5      -0.7446      1.00000
      6       3.1050     -0.01816
      7       5.4882     -0.00000
      8       7.2270     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7778      0.00000
     12      10.4252      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1344      1.00000
      2      -8.7989      1.00000
      3      -6.8333      1.00000
      4      -4.0480      1.00000
      5      -0.7446      1.00000
      6       3.1050     -0.01816
      7       5.4882     -0.00000
      8       7.2270     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7778      0.00000
     12      10.4252      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1344      1.00000
      2      -8.7989      1.00000
      3      -6.8333      1.00000
      4      -4.0480      1.00000
      5      -0.7446      1.00000
      6       3.1050     -0.01816
      7       5.4882     -0.00000
      8       7.2270     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7778      0.00000
     12      10.4252      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6297      1.00000
      2      -7.2883      1.00000
      3      -5.3146      1.00000
      4      -2.5216      1.00000
      5       0.7161      1.00000
      6       3.2815     -0.00074
      7       4.5079     -0.00000
      8       5.0028     -0.00000
      9       6.4615     -0.00000
     10       6.9381     -0.00000
     11       8.6989      0.00000
     12       9.0158      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6297      1.00000
      2      -7.2883      1.00000
      3      -5.3146      1.00000
      4      -2.5216      1.00000
      5       0.7161      1.00000
      6       3.2815     -0.00074
      7       4.5079     -0.00000
      8       5.0028     -0.00000
      9       6.4615     -0.00000
     10       6.9381     -0.00000
     11       8.6989      0.00000
     12       9.0127      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6297      1.00000
      2      -7.2883      1.00000
      3      -5.3146      1.00000
      4      -2.5216      1.00000
      5       0.7161      1.00000
      6       3.2815     -0.00074
      7       4.5079     -0.00000
      8       5.0028     -0.00000
      9       6.4615     -0.00000
     10       6.9381     -0.00000
     11       8.6989      0.00000
     12       8.9881      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5159      1.00000
      2      -5.1670      1.00000
      3      -3.1987      1.00000
      4      -0.7585      1.00000
      5      -0.2222      1.00000
      6       1.0691      1.00000
      7       2.8585      0.14290
      8       3.0718     -0.02570
      9       5.5222     -0.00000
     10       6.4876     -0.00000
     11       8.2681      0.00000
     12       8.6814      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5159      1.00000
      2      -5.1670      1.00000
      3      -3.1987      1.00000
      4      -0.7585      1.00000
      5      -0.2222      1.00000
      6       1.0691      1.00000
      7       2.8585      0.14292
      8       3.0718     -0.02570
      9       5.5222     -0.00000
     10       6.4876     -0.00000
     11       8.2681      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5159      1.00000
      2      -5.1670      1.00000
      3      -3.1987      1.00000
      4      -0.7585      1.00000
      5      -0.2222      1.00000
      6       1.0691      1.00000
      7       2.8585      0.14291
      8       3.0718     -0.02570
      9       5.5222     -0.00000
     10       6.4876     -0.00000
     11       8.2681      0.00000
     12       8.6814      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8066      1.00000
      2      -3.7761      1.00000
      3      -2.4965      1.00000
      4      -2.4430      1.00000
      5      -0.8078      1.00000
      6       0.0401      1.00000
      7       2.3551      1.00705
      8       2.6133      0.97525
      9       5.2585     -0.00000
     10       5.6505     -0.00000
     11       8.4128      0.00000
     12       8.9896      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8066      1.00000
      2      -3.7761      1.00000
      3      -2.4965      1.00000
      4      -2.4430      1.00000
      5      -0.8078      1.00000
      6       0.0401      1.00000
      7       2.3551      1.00705
      8       2.6133      0.97524
      9       5.2585     -0.00000
     10       5.6505     -0.00000
     11       8.4128      0.00000
     12       8.9896      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8066      1.00000
      2      -3.7761      1.00000
      3      -2.4965      1.00000
      4      -2.4430      1.00000
      5      -0.8078      1.00000
      6       0.0401      1.00000
      7       2.3551      1.00705
      8       2.6133      0.97524
      9       5.2585     -0.00000
     10       5.6505     -0.00000
     11       8.4128      0.00000
     12       8.9896      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4350      1.00000
      2      -9.1006      1.00000
      3      -7.1369      1.00000
      4      -4.3556      1.00000
      5      -1.0454      1.00000
      6       2.8309      0.23079
      7       5.2548     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9355      0.00000
     11       9.9723      0.00000
     12      10.8495      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4350      1.00000
      2      -9.1006      1.00000
      3      -7.1369      1.00000
      4      -4.3556      1.00000
      5      -1.0454      1.00000
      6       2.8309      0.23079
      7       5.2548     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9355      0.00000
     11       9.9723      0.00000
     12      10.8436      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4350      1.00000
      2      -9.1006      1.00000
      3      -7.1369      1.00000
      4      -4.3556      1.00000
      5      -1.0454      1.00000
      6       2.8309      0.23079
      7       5.2548     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9355      0.00000
     11       9.9723      0.00000
     12      10.8475      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2320      1.00000
      2      -7.8931      1.00000
      3      -5.9222      1.00000
      4      -3.1281      1.00000
      5       0.1485      1.00000
      6       3.8518     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9394     -0.00000
     10       8.0084     -0.00000
     11       8.3989      0.00000
     12       8.5538      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2320      1.00000
      2      -7.8931      1.00000
      3      -5.9222      1.00000
      4      -3.1281      1.00000
      5       0.1485      1.00000
      6       3.8518     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9394     -0.00000
     10       8.0084     -0.00000
     11       8.3989      0.00000
     12       8.5538      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2320      1.00000
      2      -7.8931      1.00000
      3      -5.9222      1.00000
      4      -3.1281      1.00000
      5       0.1485      1.00000
      6       3.8518     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9394     -0.00000
     10       8.0084     -0.00000
     11       8.3989      0.00000
     12       8.5538      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2320      1.00000
      2      -7.8931      1.00000
      3      -5.9222      1.00000
      4      -3.1281      1.00000
      5       0.1485      1.00000
      6       3.8518     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9394     -0.00000
     10       8.0084     -0.00000
     11       8.3989      0.00000
     12       8.5538      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2320      1.00000
      2      -7.8931      1.00000
      3      -5.9222      1.00000
      4      -3.1281      1.00000
      5       0.1485      1.00000
      6       3.8518     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9394     -0.00000
     10       8.0084     -0.00000
     11       8.3989      0.00000
     12       8.5538      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2320      1.00000
      2      -7.8931      1.00000
      3      -5.9222      1.00000
      4      -3.1281      1.00000
      5       0.1485      1.00000
      6       3.8518     -0.00000
      7       5.6171     -0.00000
      8       6.4164     -0.00000
      9       6.9394     -0.00000
     10       8.0084     -0.00000
     11       8.3989      0.00000
     12       8.5538      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4228      1.00000
      2      -6.0771      1.00000
      3      -4.1010      1.00000
      4      -1.3310      1.00000
      5       1.3696      1.00000
      6       2.1578      1.00008
      7       3.1384     -0.01172
      8       4.8937     -0.00000
      9       5.6081     -0.00000
     10       7.0888     -0.00000
     11       7.4580     -0.00000
     12       8.0176     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4228      1.00000
      2      -6.0771      1.00000
      3      -4.1010      1.00000
      4      -1.3310      1.00000
      5       1.3696      1.00000
      6       2.1578      1.00008
      7       3.1384     -0.01172
      8       4.8937     -0.00000
      9       5.6081     -0.00000
     10       7.0888     -0.00000
     11       7.4580     -0.00000
     12       8.0176     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4228      1.00000
      2      -6.0771      1.00000
      3      -4.1010      1.00000
      4      -1.3310      1.00000
      5       1.3696      1.00000
      6       2.1578      1.00008
      7       3.1384     -0.01172
      8       4.8937     -0.00000
      9       5.6081     -0.00000
     10       7.0888     -0.00000
     11       7.4580     -0.00000
     12       8.0176     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4228      1.00000
      2      -6.0771      1.00000
      3      -4.1010      1.00000
      4      -1.3310      1.00000
      5       1.3696      1.00000
      6       2.1578      1.00008
      7       3.1384     -0.01172
      8       4.8937     -0.00000
      9       5.6081     -0.00000
     10       7.0888     -0.00000
     11       7.4580     -0.00000
     12       8.0176     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4228      1.00000
      2      -6.0771      1.00000
      3      -4.1010      1.00000
      4      -1.3310      1.00000
      5       1.3696      1.00000
      6       2.1578      1.00008
      7       3.1384     -0.01172
      8       4.8937     -0.00000
      9       5.6081     -0.00000
     10       7.0888     -0.00000
     11       7.4580     -0.00000
     12       8.0176     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4228      1.00000
      2      -6.0771      1.00000
      3      -4.1010      1.00000
      4      -1.3310      1.00000
      5       1.3696      1.00000
      6       2.1578      1.00008
      7       3.1384     -0.01172
      8       4.8937     -0.00000
      9       5.6081     -0.00000
     10       7.0888     -0.00000
     11       7.4580     -0.00000
     12       8.0176     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0012      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7577      1.00000
      5      -0.6190      1.00000
      6       1.0835      1.00000
      7       1.7259      1.00000
      8       4.1082     -0.00000
      9       4.3470     -0.00000
     10       6.5865     -0.00000
     11       7.0441     -0.00000
     12       7.8126     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0012      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7577      1.00000
      5      -0.6190      1.00000
      6       1.0835      1.00000
      7       1.7259      1.00000
      8       4.1082     -0.00000
      9       4.3470     -0.00000
     10       6.5865     -0.00000
     11       7.0441     -0.00000
     12       7.8126     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0012      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7577      1.00000
      5      -0.6190      1.00000
      6       1.0835      1.00000
      7       1.7259      1.00000
      8       4.1082     -0.00000
      9       4.3470     -0.00000
     10       6.5865     -0.00000
     11       7.0441     -0.00000
     12       7.8126     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0012      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7577      1.00000
      5      -0.6190      1.00000
      6       1.0835      1.00000
      7       1.7259      1.00000
      8       4.1082     -0.00000
      9       4.3470     -0.00000
     10       6.5865     -0.00000
     11       7.0441     -0.00000
     12       7.8126     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0012      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7577      1.00000
      5      -0.6190      1.00000
      6       1.0835      1.00000
      7       1.7259      1.00000
      8       4.1082     -0.00000
      9       4.3470     -0.00000
     10       6.5865     -0.00000
     11       7.0441     -0.00000
     12       7.8126     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0012      1.00000
      2      -3.6553      1.00000
      3      -1.9927      1.00000
      4      -1.7577      1.00000
      5      -0.6190      1.00000
      6       1.0835      1.00000
      7       1.7259      1.00000
      8       4.1082     -0.00000
      9       4.3470     -0.00000
     10       6.5865     -0.00000
     11       7.0441     -0.00000
     12       7.8126     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7246      1.00000
      2      -6.3805      1.00000
      3      -4.4037      1.00000
      4      -1.6145      1.00000
      5       1.5655      1.00000
      6       4.0091     -0.00000
      7       4.2650     -0.00000
      8       5.2899     -0.00000
      9       5.5118     -0.00000
     10       5.9887     -0.00000
     11       7.0961     -0.00000
     12       7.3954     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7246      1.00000
      2      -6.3805      1.00000
      3      -4.4037      1.00000
      4      -1.6145      1.00000
      5       1.5655      1.00000
      6       4.0091     -0.00000
      7       4.2650     -0.00000
      8       5.2899     -0.00000
      9       5.5118     -0.00000
     10       5.9887     -0.00000
     11       7.0961     -0.00000
     12       7.3954     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7246      1.00000
      2      -6.3805      1.00000
      3      -4.4037      1.00000
      4      -1.6145      1.00000
      5       1.5655      1.00000
      6       4.0091     -0.00000
      7       4.2650     -0.00000
      8       5.2899     -0.00000
      9       5.5118     -0.00000
     10       5.9887     -0.00000
     11       7.0961     -0.00000
     12       7.3954     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2597      1.00000
      3      -2.2979      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1681     -0.00723
      8       3.6697     -0.00000
      9       4.0107     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2597      1.00000
      3      -2.2979      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1681     -0.00723
      8       3.6697     -0.00000
      9       4.0107     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2597      1.00000
      3      -2.2979      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1681     -0.00723
      8       3.6697     -0.00000
      9       4.0107     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2597      1.00000
      3      -2.2979      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1681     -0.00723
      8       3.6697     -0.00000
      9       4.0107     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2597      1.00000
      3      -2.2979      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1681     -0.00723
      8       3.6697     -0.00000
      9       4.0107     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6064      1.00000
      2      -4.2597      1.00000
      3      -2.2979      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9032      1.00000
      7       3.1681     -0.00723
      8       3.6697     -0.00000
      9       4.0107     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9014      1.00000
      2      -2.8625      1.00000
      3      -1.5990      1.00000
      4      -1.5549      1.00000
      5       0.0518      1.00000
      6       0.9189      1.00000
      7       2.7070      0.72111
      8       2.9726     -0.02919
      9       3.8373     -0.00000
     10       4.7713     -0.00000
     11       6.1537     -0.00000
     12       6.4687     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9014      1.00000
      2      -2.8625      1.00000
      3      -1.5990      1.00000
      4      -1.5549      1.00000
      5       0.0518      1.00000
      6       0.9189      1.00000
      7       2.7070      0.72111
      8       2.9726     -0.02919
      9       3.8373     -0.00000
     10       4.7713     -0.00000
     11       6.1537     -0.00000
     12       6.4687     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9014      1.00000
      2      -2.8625      1.00000
      3      -1.5990      1.00000
      4      -1.5549      1.00000
      5       0.0518      1.00000
      6       0.9189      1.00000
      7       2.7070      0.72111
      8       2.9726     -0.02919
      9       3.8373     -0.00000
     10       4.7713     -0.00000
     11       6.1537     -0.00000
     12       6.4687     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1815      1.00000
      2      -1.8566      1.00000
      3      -0.2201      1.00000
      4      -0.1853      1.00000
      5      -0.0604      1.00000
      6       0.9794      1.00000
      7       1.2743      1.00000
      8       2.4503      1.02468
      9       3.6644     -0.00000
     10       3.8161     -0.00000
     11       5.9477     -0.00000
     12       6.1440     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1815      1.00000
      2      -1.8566      1.00000
      3      -0.2201      1.00000
      4      -0.1853      1.00000
      5      -0.0604      1.00000
      6       0.9794      1.00000
      7       1.2743      1.00000
      8       2.4503      1.02468
      9       3.6644     -0.00000
     10       3.8161     -0.00000
     11       5.9477     -0.00000
     12       6.1528     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1815      1.00000
      2      -1.8566      1.00000
      3      -0.2201      1.00000
      4      -0.1853      1.00000
      5      -0.0604      1.00000
      6       0.9794      1.00000
      7       1.2743      1.00000
      8       2.4503      1.02468
      9       3.6644     -0.00000
     10       3.8161     -0.00000
     11       5.9477     -0.00000
     12       6.1587     -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
  8.086  13.804  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.804  23.560  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.804  23.560   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.471   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471   0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000   0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.399 -62.168  -0.000  -0.125   0.000   0.000  -0.014  -0.000
-62.168  33.204   0.000   0.058  -0.000  -0.000   0.009   0.000
 -0.000   0.000   2.099   0.000  -0.000  -0.325  -0.000   0.000
 -0.125   0.058   0.000   1.662  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.099   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  -0.255   0.000   0.000   0.039  -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      0.0014: real time      0.0014
    FORHF :  cpu time    114.8329: real time    115.7544
    FORNL :  cpu time      0.3450: real time      0.3498
    FORCOR:  cpu time      1.8692: real time      1.8804
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.547E-05 -.292E-05 0.155E+03   0.410E-13 0.247E-13 -.154E+03   -.537E-05 0.308E-05 -.113E+01
   0.168E-05 0.703E-06 0.509E+02   -.132E-12 -.782E-13 -.512E+02   -.580E-05 -.141E-05 0.529E+00
   0.264E-05 0.146E-05 -.526E+02   0.131E-12 0.824E-13 0.528E+02   -.633E-06 -.255E-05 -.243E+00
   0.317E-05 -.377E-05 -.153E+03   -.396E-13 -.240E-13 0.153E+03   -.493E-05 0.413E-05 0.827E+00
 -----------------------------------------------------------------------------------------------
   0.168E-04 -.295E-05 0.353E-01   0.721E-15 0.484E-14 -.284E-13   -.167E-04 0.326E-05 -.126E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000002      0.000001     -0.168004
      1.42873      0.82488      2.33311        -0.000003     -0.000000      0.158371
      2.85746      1.64976      4.65949         0.000003     -0.000001      0.003470
      0.00000      0.00000      7.05675        -0.000001      0.000001      0.006164
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.022891


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97651101 eV

  energy  without entropy=      -10.97701950  energy(sigma->0) =      -10.97668051
 
 d Force =-0.2447287E-06[-0.261E-06,-0.228E-06]  d Energy =-0.3151217E-06 0.704E-07
 d Force =-0.5496766E-02[-0.550E-02,-0.550E-02]  d Ewald  =-0.5496766E-02-0.330E-11


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


    POTLOK:  cpu time      1.8791: real time      1.8909


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.241E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0040
 eigenvalue spectrum of G is  0.0040


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


    WAVPRE:  cpu time      0.0054: real time      0.1250
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0345: real time      0.0346
    POTLOK:  cpu time      1.8802: real time      1.8921
    EDDIAG:  cpu time    156.2230: real time    157.6066
    CHARGE:  cpu time      0.1555: real time      0.1570
 writing wavefunctions
     LOOP+:  cpu time   1696.7582: real time   1712.0345


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


    POTLOK:  cpu time      0.6436: real time      0.6497
    SETDIJ:  cpu time      1.2365: real time      1.2421
    TRIAL :  cpu time    155.6607: real time    157.0527
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    157.7035: real time    159.1095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6767247E-03  (-0.2115507E-02)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020979 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.07670617
  -Hartree energ DENC   =      -500.44806433
  -exchange      EXHF   =        26.41960574
  -V(xc)+E(xc)   XCENC  =       -66.91485256
  PAW double counting   =     81922.48824757   -81841.72068174
  entropy T*S    EENTRO =         0.00047539
  eigenvalues    EBANDS =       -34.78676264
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97582998 eV

  energy without entropy =      -10.97630537  energy(sigma->0) =      -10.97598845
  exchange ACFDT corr.  =        -0.00168505  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6494
    SETDIJ:  cpu time      1.2322: real time      1.2380
    TRIAL :  cpu time    155.8335: real time    157.2363
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    157.8679: real time    159.2840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4698665E-03  (-0.5335349E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020983 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.07670617
  -Hartree energ DENC   =      -500.41390782
  -exchange      EXHF   =        26.41911525
  -V(xc)+E(xc)   XCENC  =       -66.91498824
  PAW double counting   =     81924.63961198   -81843.87206196
  entropy T*S    EENTRO =         0.00047509
  eigenvalues    EBANDS =       -34.82068377
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97629985 eV

  energy without entropy =      -10.97677494  energy(sigma->0) =      -10.97645821
  exchange ACFDT corr.  =        -0.00171916  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6492
    SETDIJ:  cpu time      1.2304: real time      1.2361
    TRIAL :  cpu time    155.5978: real time    156.9840
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1553: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    157.6293: real time    159.0290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4875576E-04  (-0.5449108E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020984 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.07670617
  -Hartree energ DENC   =      -500.40786513
  -exchange      EXHF   =        26.41908202
  -V(xc)+E(xc)   XCENC  =       -66.91499916
  PAW double counting   =     81924.42889086   -81843.66135192
  entropy T*S    EENTRO =         0.00050592
  eigenvalues    EBANDS =       -34.82671969
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97634860 eV

  energy without entropy =      -10.97685453  energy(sigma->0) =      -10.97651725
  exchange ACFDT corr.  =        -0.00171940  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6490
    SETDIJ:  cpu time      1.2323: real time      1.2380
    TRIAL :  cpu time    156.2421: real time    157.6336
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1548: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    158.2752: real time    159.6802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1040357E-03  (-0.2638007E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0020986 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.07670617
  -Hartree energ DENC   =      -500.42111151
  -exchange      EXHF   =        26.41928905
  -V(xc)+E(xc)   XCENC  =       -66.91494300
  PAW double counting   =     81923.03468927   -81842.26712598
  entropy T*S    EENTRO =         0.00050565
  eigenvalues    EBANDS =       -34.81389572
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97645264 eV

  energy without entropy =      -10.97695829  energy(sigma->0) =      -10.97662119
  exchange ACFDT corr.  =        -0.00170288  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6491
    SETDIJ:  cpu time      1.2274: real time      1.2332
    TRIAL :  cpu time    155.8850: real time    157.2787
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1558: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    157.9143: real time    159.3211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2350999E-04  (-0.1398453E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020989 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.07670617
  -Hartree energ DENC   =      -500.42504499
  -exchange      EXHF   =        26.41929007
  -V(xc)+E(xc)   XCENC  =       -66.91494089
  PAW double counting   =     81923.03949100   -81842.27192596
  entropy T*S    EENTRO =         0.00049082
  eigenvalues    EBANDS =       -34.80999035
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647615 eV

  energy without entropy =      -10.97696697  energy(sigma->0) =      -10.97663976
  exchange ACFDT corr.  =        -0.00170309  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     43(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6492
    SETDIJ:  cpu time      1.2368: real time      1.2424
    TRIAL :  cpu time    155.8100: real time    157.2185
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    157.8486: real time    159.2701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2203486E-04  (-0.1158078E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020988 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.07670617
  -Hartree energ DENC   =      -500.42102994
  -exchange      EXHF   =        26.41918490
  -V(xc)+E(xc)   XCENC  =       -66.91496815
  PAW double counting   =     81923.85431942   -81843.08678588
  entropy T*S    EENTRO =         0.00049182
  eigenvalues    EBANDS =       -34.81384869
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649819 eV

  energy without entropy =      -10.97699001  energy(sigma->0) =      -10.97666213
  exchange ACFDT corr.  =        -0.00171111  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     43(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6496
    SETDIJ:  cpu time      1.2366: real time      1.2424
    TRIAL :  cpu time    155.8141: real time    157.2097
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1560: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.8534: real time    159.2619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9867057E-05  (-0.3553777E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020986 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.07670617
  -Hartree energ DENC   =      -500.42044856
  -exchange      EXHF   =        26.41918842
  -V(xc)+E(xc)   XCENC  =       -66.91496723
  PAW double counting   =     81924.09324028   -81843.32570122
  entropy T*S    EENTRO =         0.00049879
  eigenvalues    EBANDS =       -34.81445088
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650805 eV

  energy without entropy =      -10.97700684  energy(sigma->0) =      -10.97667432
  exchange ACFDT corr.  =        -0.00171062  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     43(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6492
    SETDIJ:  cpu time      1.2365: real time      1.2419
    TRIAL :  cpu time    155.8722: real time    157.2683
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    155.7928: real time    157.1686
    CHARGE:  cpu time      0.1559: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    313.7035: real time    316.4884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4309215E-05  (-0.4239253E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0020986 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.07670617
  -Hartree energ DENC   =      -500.42171957
  -exchange      EXHF   =        26.41922306
  -V(xc)+E(xc)   XCENC  =       -66.91495555
  PAW double counting   =     81924.10260613   -81843.33505321
  entropy T*S    EENTRO =         0.00049722
  eigenvalues    EBANDS =       -34.81326223
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97651236 eV

  energy without entropy =      -10.97700958  energy(sigma->0) =      -10.97667810
  exchange ACFDT corr.  =        -0.00170692  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1143


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4529       2 -70.3827       3 -70.4124       4 -70.5156
 
 
 
 E-fermi :   2.7629     XC(G=0):  -4.7911     alpha+bet : -8.1680

 Fermi energy:         2.7628966529

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3339      1.00000
      2     -10.0060      1.00000
      3      -8.0481      1.00000
      4      -5.2820      1.00000
      5      -1.9544      1.00000
      6       1.9494      1.00000
      7       4.4957     -0.00000
      8       6.5207     -0.00000
      9       6.6804     -0.00000
     10      10.8122      0.00000
     11      10.8543      0.00000
     12      15.5708      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0336      1.00000
      2      -9.7047      1.00000
      3      -7.7446      1.00000
      4      -4.9725      1.00000
      5      -1.6503      1.00000
      6       2.2512      1.00090
      7       4.7525     -0.00000
      8       6.7702     -0.00000
      9       6.9244     -0.00000
     10      10.9560      0.00000
     11      11.0692      0.00000
     12      11.9925      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0336      1.00000
      2      -9.7047      1.00000
      3      -7.7446      1.00000
      4      -4.9725      1.00000
      5      -1.6503      1.00000
      6       2.2512      1.00090
      7       4.7525     -0.00000
      8       6.7702     -0.00000
      9       6.9244     -0.00000
     10      10.9560      0.00000
     11      11.0692      0.00000
     12      11.9925      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0336      1.00000
      2      -9.7047      1.00000
      3      -7.7446      1.00000
      4      -4.9725      1.00000
      5      -1.6503      1.00000
      6       2.2512      1.00090
      7       4.7525     -0.00000
      8       6.7702     -0.00000
      9       6.9244     -0.00000
     10      10.9560      0.00000
     11      11.0692      0.00000
     12      11.9925      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1322      1.00000
      2      -8.8001      1.00000
      3      -6.8342      1.00000
      4      -4.0478      1.00000
      5      -0.7445      1.00000
      6       3.1040     -0.01823
      7       5.4883     -0.00000
      8       7.2280     -0.00000
      9       7.5756     -0.00000
     10       8.1036     -0.00000
     11       8.7763      0.00000
     12      10.4243      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1322      1.00000
      2      -8.8001      1.00000
      3      -6.8342      1.00000
      4      -4.0478      1.00000
      5      -0.7445      1.00000
      6       3.1040     -0.01823
      7       5.4883     -0.00000
      8       7.2280     -0.00000
      9       7.5756     -0.00000
     10       8.1036     -0.00000
     11       8.7763      0.00000
     12      10.4243      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1322      1.00000
      2      -8.8001      1.00000
      3      -6.8342      1.00000
      4      -4.0478      1.00000
      5      -0.7445      1.00000
      6       3.1040     -0.01823
      7       5.4883     -0.00000
      8       7.2280     -0.00000
      9       7.5756     -0.00000
     10       8.1036     -0.00000
     11       8.7763      0.00000
     12      10.4243      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6275      1.00000
      2      -7.2895      1.00000
      3      -5.3155      1.00000
      4      -2.5214      1.00000
      5       0.7163      1.00000
      6       3.2834     -0.00074
      7       4.5077     -0.00000
      8       5.0012     -0.00000
      9       6.4607     -0.00000
     10       6.9381     -0.00000
     11       8.6989      0.00000
     12       8.9550      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6275      1.00000
      2      -7.2895      1.00000
      3      -5.3155      1.00000
      4      -2.5214      1.00000
      5       0.7163      1.00000
      6       3.2834     -0.00074
      7       4.5077     -0.00000
      8       5.0012     -0.00000
      9       6.4607     -0.00000
     10       6.9381     -0.00000
     11       8.6989      0.00000
     12       8.9578      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6275      1.00000
      2      -7.2895      1.00000
      3      -5.3155      1.00000
      4      -2.5214      1.00000
      5       0.7163      1.00000
      6       3.2834     -0.00074
      7       4.5077     -0.00000
      8       5.0012     -0.00000
      9       6.4607     -0.00000
     10       6.9381     -0.00000
     11       8.6989      0.00000
     12       8.9569      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5136      1.00000
      2      -5.1682      1.00000
      3      -3.1996      1.00000
      4      -0.7568      1.00000
      5      -0.2217      1.00000
      6       1.0683      1.00000
      7       2.8582      0.14260
      8       3.0713     -0.02566
      9       5.5223     -0.00000
     10       6.4868     -0.00000
     11       8.2683      0.00000
     12       8.6816      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5136      1.00000
      2      -5.1682      1.00000
      3      -3.1996      1.00000
      4      -0.7568      1.00000
      5      -0.2217      1.00000
      6       1.0683      1.00000
      7       2.8582      0.14260
      8       3.0713     -0.02566
      9       5.5223     -0.00000
     10       6.4868     -0.00000
     11       8.2683      0.00000
     12       8.6816      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5136      1.00000
      2      -5.1682      1.00000
      3      -3.1996      1.00000
      4      -0.7568      1.00000
      5      -0.2217      1.00000
      6       1.0683      1.00000
      7       2.8582      0.14260
      8       3.0713     -0.02566
      9       5.5223     -0.00000
     10       6.4868     -0.00000
     11       8.2683      0.00000
     12       8.6816      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8041      1.00000
      2      -3.7739      1.00000
      3      -2.4948      1.00000
      4      -2.4473      1.00000
      5      -0.8089      1.00000
      6       0.0394      1.00000
      7       2.3553      1.00703
      8       2.6135      0.97546
      9       5.2584     -0.00000
     10       5.6509     -0.00000
     11       8.4120      0.00000
     12       8.9891      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8041      1.00000
      2      -3.7739      1.00000
      3      -2.4948      1.00000
      4      -2.4473      1.00000
      5      -0.8089      1.00000
      6       0.0394      1.00000
      7       2.3553      1.00703
      8       2.6135      0.97546
      9       5.2584     -0.00000
     10       5.6509     -0.00000
     11       8.4120      0.00000
     12       8.9891      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8041      1.00000
      2      -3.7739      1.00000
      3      -2.4948      1.00000
      4      -2.4473      1.00000
      5      -0.8089      1.00000
      6       0.0394      1.00000
      7       2.3553      1.00703
      8       2.6135      0.97546
      9       5.2584     -0.00000
     10       5.6509     -0.00000
     11       8.4120      0.00000
     12       8.9891      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4328      1.00000
      2      -9.1018      1.00000
      3      -7.1377      1.00000
      4      -4.3554      1.00000
      5      -1.0453      1.00000
      6       2.8300      0.23187
      7       5.2548     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9403      0.00000
     11       9.9722      0.00000
     12      10.8585      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4328      1.00000
      2      -9.1018      1.00000
      3      -7.1377      1.00000
      4      -4.3554      1.00000
      5      -1.0453      1.00000
      6       2.8300      0.23187
      7       5.2548     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9403      0.00000
     11       9.9722      0.00000
     12      10.8543      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4328      1.00000
      2      -9.1018      1.00000
      3      -7.1377      1.00000
      4      -4.3554      1.00000
      5      -1.0453      1.00000
      6       2.8300      0.23187
      7       5.2548     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9403      0.00000
     11       9.9722      0.00000
     12      10.8557      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2298      1.00000
      2      -7.8943      1.00000
      3      -5.9230      1.00000
      4      -3.1279      1.00000
      5       0.1487      1.00000
      6       3.8511     -0.00000
      7       5.6188     -0.00000
      8       6.4170     -0.00000
      9       6.9380     -0.00000
     10       8.0097     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2298      1.00000
      2      -7.8943      1.00000
      3      -5.9230      1.00000
      4      -3.1279      1.00000
      5       0.1487      1.00000
      6       3.8511     -0.00000
      7       5.6188     -0.00000
      8       6.4170     -0.00000
      9       6.9380     -0.00000
     10       8.0097     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2298      1.00000
      2      -7.8943      1.00000
      3      -5.9230      1.00000
      4      -3.1279      1.00000
      5       0.1487      1.00000
      6       3.8511     -0.00000
      7       5.6188     -0.00000
      8       6.4170     -0.00000
      9       6.9380     -0.00000
     10       8.0097     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2298      1.00000
      2      -7.8943      1.00000
      3      -5.9230      1.00000
      4      -3.1279      1.00000
      5       0.1487      1.00000
      6       3.8511     -0.00000
      7       5.6188     -0.00000
      8       6.4170     -0.00000
      9       6.9380     -0.00000
     10       8.0097     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2298      1.00000
      2      -7.8943      1.00000
      3      -5.9230      1.00000
      4      -3.1279      1.00000
      5       0.1487      1.00000
      6       3.8511     -0.00000
      7       5.6188     -0.00000
      8       6.4170     -0.00000
      9       6.9380     -0.00000
     10       8.0097     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2298      1.00000
      2      -7.8943      1.00000
      3      -5.9230      1.00000
      4      -3.1279      1.00000
      5       0.1487      1.00000
      6       3.8511     -0.00000
      7       5.6188     -0.00000
      8       6.4170     -0.00000
      9       6.9380     -0.00000
     10       8.0097     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4205      1.00000
      2      -6.0783      1.00000
      3      -4.1019      1.00000
      4      -1.3307      1.00000
      5       1.3709      1.00000
      6       2.1588      1.00008
      7       3.1373     -0.01172
      8       4.8927     -0.00000
      9       5.6074     -0.00000
     10       7.0904     -0.00000
     11       7.4580     -0.00000
     12       8.0180     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4205      1.00000
      2      -6.0783      1.00000
      3      -4.1019      1.00000
      4      -1.3307      1.00000
      5       1.3709      1.00000
      6       2.1588      1.00008
      7       3.1373     -0.01172
      8       4.8927     -0.00000
      9       5.6074     -0.00000
     10       7.0904     -0.00000
     11       7.4580     -0.00000
     12       8.0180     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4205      1.00000
      2      -6.0783      1.00000
      3      -4.1019      1.00000
      4      -1.3307      1.00000
      5       1.3709      1.00000
      6       2.1588      1.00008
      7       3.1373     -0.01172
      8       4.8927     -0.00000
      9       5.6074     -0.00000
     10       7.0904     -0.00000
     11       7.4580     -0.00000
     12       8.0180     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4205      1.00000
      2      -6.0783      1.00000
      3      -4.1019      1.00000
      4      -1.3307      1.00000
      5       1.3709      1.00000
      6       2.1588      1.00008
      7       3.1373     -0.01172
      8       4.8927     -0.00000
      9       5.6074     -0.00000
     10       7.0904     -0.00000
     11       7.4580     -0.00000
     12       8.0180     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4205      1.00000
      2      -6.0783      1.00000
      3      -4.1019      1.00000
      4      -1.3307      1.00000
      5       1.3709      1.00000
      6       2.1588      1.00008
      7       3.1373     -0.01172
      8       4.8927     -0.00000
      9       5.6074     -0.00000
     10       7.0904     -0.00000
     11       7.4580     -0.00000
     12       8.0180     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4205      1.00000
      2      -6.0783      1.00000
      3      -4.1019      1.00000
      4      -1.3307      1.00000
      5       1.3709      1.00000
      6       2.1588      1.00008
      7       3.1373     -0.01172
      8       4.8927     -0.00000
      9       5.6074     -0.00000
     10       7.0904     -0.00000
     11       7.4580     -0.00000
     12       8.0180     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9988      1.00000
      2      -3.6565      1.00000
      3      -1.9897      1.00000
      4      -1.7593      1.00000
      5      -0.6202      1.00000
      6       1.0833      1.00000
      7       1.7255      1.00000
      8       4.1085     -0.00000
      9       4.3470     -0.00000
     10       6.5882     -0.00000
     11       7.0441     -0.00000
     12       7.8125     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9988      1.00000
      2      -3.6565      1.00000
      3      -1.9897      1.00000
      4      -1.7593      1.00000
      5      -0.6202      1.00000
      6       1.0833      1.00000
      7       1.7255      1.00000
      8       4.1085     -0.00000
      9       4.3470     -0.00000
     10       6.5882     -0.00000
     11       7.0441     -0.00000
     12       7.8125     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9988      1.00000
      2      -3.6565      1.00000
      3      -1.9897      1.00000
      4      -1.7593      1.00000
      5      -0.6202      1.00000
      6       1.0833      1.00000
      7       1.7255      1.00000
      8       4.1085     -0.00000
      9       4.3470     -0.00000
     10       6.5882     -0.00000
     11       7.0441     -0.00000
     12       7.8125     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9988      1.00000
      2      -3.6565      1.00000
      3      -1.9897      1.00000
      4      -1.7593      1.00000
      5      -0.6202      1.00000
      6       1.0833      1.00000
      7       1.7255      1.00000
      8       4.1085     -0.00000
      9       4.3470     -0.00000
     10       6.5882     -0.00000
     11       7.0441     -0.00000
     12       7.8125     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9988      1.00000
      2      -3.6565      1.00000
      3      -1.9897      1.00000
      4      -1.7593      1.00000
      5      -0.6202      1.00000
      6       1.0833      1.00000
      7       1.7255      1.00000
      8       4.1085     -0.00000
      9       4.3470     -0.00000
     10       6.5882     -0.00000
     11       7.0441     -0.00000
     12       7.8125     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9988      1.00000
      2      -3.6565      1.00000
      3      -1.9897      1.00000
      4      -1.7593      1.00000
      5      -0.6202      1.00000
      6       1.0833      1.00000
      7       1.7255      1.00000
      8       4.1085     -0.00000
      9       4.3470     -0.00000
     10       6.5882     -0.00000
     11       7.0441     -0.00000
     12       7.8125     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7224      1.00000
      2      -6.3817      1.00000
      3      -4.4046      1.00000
      4      -1.6143      1.00000
      5       1.5657      1.00000
      6       4.0107     -0.00000
      7       4.2677     -0.00000
      8       5.2884     -0.00000
      9       5.5128     -0.00000
     10       5.9858     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7224      1.00000
      2      -6.3817      1.00000
      3      -4.4046      1.00000
      4      -1.6143      1.00000
      5       1.5657      1.00000
      6       4.0107     -0.00000
      7       4.2677     -0.00000
      8       5.2884     -0.00000
      9       5.5128     -0.00000
     10       5.9858     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7224      1.00000
      2      -6.3817      1.00000
      3      -4.4046      1.00000
      4      -1.6143      1.00000
      5       1.5657      1.00000
      6       4.0107     -0.00000
      7       4.2677     -0.00000
      8       5.2884     -0.00000
      9       5.5128     -0.00000
     10       5.9858     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6041      1.00000
      2      -4.2609      1.00000
      3      -2.2988      1.00000
      4       0.1119      1.00000
      5       0.6609      1.00000
      6       1.9024      1.00000
      7       3.1703     -0.00720
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8305     -0.00000
     11       6.3498     -0.00000
     12       6.8975     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6041      1.00000
      2      -4.2609      1.00000
      3      -2.2988      1.00000
      4       0.1119      1.00000
      5       0.6609      1.00000
      6       1.9024      1.00000
      7       3.1703     -0.00720
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8305     -0.00000
     11       6.3498     -0.00000
     12       6.8975     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6041      1.00000
      2      -4.2609      1.00000
      3      -2.2988      1.00000
      4       0.1119      1.00000
      5       0.6609      1.00000
      6       1.9024      1.00000
      7       3.1703     -0.00720
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8305     -0.00000
     11       6.3498     -0.00000
     12       6.8975     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6041      1.00000
      2      -4.2609      1.00000
      3      -2.2988      1.00000
      4       0.1119      1.00000
      5       0.6609      1.00000
      6       1.9024      1.00000
      7       3.1703     -0.00720
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8305     -0.00000
     11       6.3498     -0.00000
     12       6.8975     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6041      1.00000
      2      -4.2609      1.00000
      3      -2.2988      1.00000
      4       0.1119      1.00000
      5       0.6609      1.00000
      6       1.9024      1.00000
      7       3.1703     -0.00720
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8305     -0.00000
     11       6.3498     -0.00000
     12       6.8975     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6041      1.00000
      2      -4.2609      1.00000
      3      -2.2988      1.00000
      4       0.1119      1.00000
      5       0.6609      1.00000
      6       1.9024      1.00000
      7       3.1703     -0.00720
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8305     -0.00000
     11       6.3498     -0.00000
     12       6.8975     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8988      1.00000
      2      -2.8602      1.00000
      3      -1.5949      1.00000
      4      -1.5616      1.00000
      5       0.0508      1.00000
      6       0.9183      1.00000
      7       2.7103      0.72014
      8       2.9711     -0.02918
      9       3.8373     -0.00000
     10       4.7709     -0.00000
     11       6.1537     -0.00000
     12       6.4671     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8988      1.00000
      2      -2.8602      1.00000
      3      -1.5949      1.00000
      4      -1.5616      1.00000
      5       0.0508      1.00000
      6       0.9183      1.00000
      7       2.7103      0.72014
      8       2.9711     -0.02918
      9       3.8373     -0.00000
     10       4.7709     -0.00000
     11       6.1537     -0.00000
     12       6.4671     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8988      1.00000
      2      -2.8602      1.00000
      3      -1.5949      1.00000
      4      -1.5616      1.00000
      5       0.0508      1.00000
      6       0.9183      1.00000
      7       2.7103      0.72014
      8       2.9711     -0.02918
      9       3.8373     -0.00000
     10       4.7709     -0.00000
     11       6.1537     -0.00000
     12       6.4671     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1791      1.00000
      2      -1.8578      1.00000
      3      -0.2173      1.00000
      4      -0.1806      1.00000
      5      -0.0639      1.00000
      6       0.9774      1.00000
      7       1.2736      1.00000
      8       2.4497      1.02473
      9       3.6629     -0.00000
     10       3.8164     -0.00000
     11       5.9476     -0.00000
     12       6.1283     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1791      1.00000
      2      -1.8578      1.00000
      3      -0.2173      1.00000
      4      -0.1806      1.00000
      5      -0.0639      1.00000
      6       0.9774      1.00000
      7       1.2736      1.00000
      8       2.4497      1.02473
      9       3.6629     -0.00000
     10       3.8164     -0.00000
     11       5.9475     -0.00000
     12       6.0888     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1791      1.00000
      2      -1.8578      1.00000
      3      -0.2173      1.00000
      4      -0.1806      1.00000
      5      -0.0639      1.00000
      6       0.9774      1.00000
      7       1.2736      1.00000
      8       2.4497      1.02473
      9       3.6629     -0.00000
     10       3.8164     -0.00000
     11       5.9475     -0.00000
     12       6.1276     -0.00000
 Fermi energy:         2.7628966529

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3339      1.00000
      2     -10.0060      1.00000
      3      -8.0481      1.00000
      4      -5.2820      1.00000
      5      -1.9544      1.00000
      6       1.9494      1.00000
      7       4.4957     -0.00000
      8       6.5207     -0.00000
      9       6.6804     -0.00000
     10      10.8122      0.00000
     11      10.8543      0.00000
     12      15.5966      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0336      1.00000
      2      -9.7047      1.00000
      3      -7.7446      1.00000
      4      -4.9725      1.00000
      5      -1.6503      1.00000
      6       2.2512      1.00090
      7       4.7525     -0.00000
      8       6.7702     -0.00000
      9       6.9244     -0.00000
     10      10.9560      0.00000
     11      11.0692      0.00000
     12      11.9925      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0336      1.00000
      2      -9.7047      1.00000
      3      -7.7446      1.00000
      4      -4.9725      1.00000
      5      -1.6503      1.00000
      6       2.2512      1.00090
      7       4.7525     -0.00000
      8       6.7702     -0.00000
      9       6.9244     -0.00000
     10      10.9560      0.00000
     11      11.0692      0.00000
     12      11.9925      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0336      1.00000
      2      -9.7047      1.00000
      3      -7.7446      1.00000
      4      -4.9725      1.00000
      5      -1.6503      1.00000
      6       2.2512      1.00090
      7       4.7525     -0.00000
      8       6.7702     -0.00000
      9       6.9244     -0.00000
     10      10.9560      0.00000
     11      11.0692      0.00000
     12      11.9925      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1322      1.00000
      2      -8.8001      1.00000
      3      -6.8342      1.00000
      4      -4.0478      1.00000
      5      -0.7445      1.00000
      6       3.1040     -0.01823
      7       5.4883     -0.00000
      8       7.2280     -0.00000
      9       7.5756     -0.00000
     10       8.1036     -0.00000
     11       8.7763      0.00000
     12      10.4243      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1322      1.00000
      2      -8.8001      1.00000
      3      -6.8342      1.00000
      4      -4.0478      1.00000
      5      -0.7445      1.00000
      6       3.1040     -0.01823
      7       5.4883     -0.00000
      8       7.2280     -0.00000
      9       7.5756     -0.00000
     10       8.1036     -0.00000
     11       8.7763      0.00000
     12      10.4243      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1322      1.00000
      2      -8.8001      1.00000
      3      -6.8342      1.00000
      4      -4.0478      1.00000
      5      -0.7445      1.00000
      6       3.1040     -0.01823
      7       5.4883     -0.00000
      8       7.2280     -0.00000
      9       7.5756     -0.00000
     10       8.1036     -0.00000
     11       8.7763      0.00000
     12      10.4243      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6275      1.00000
      2      -7.2895      1.00000
      3      -5.3155      1.00000
      4      -2.5214      1.00000
      5       0.7163      1.00000
      6       3.2834     -0.00074
      7       4.5077     -0.00000
      8       5.0012     -0.00000
      9       6.4607     -0.00000
     10       6.9381     -0.00000
     11       8.6989      0.00000
     12       9.0127      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6275      1.00000
      2      -7.2895      1.00000
      3      -5.3155      1.00000
      4      -2.5214      1.00000
      5       0.7163      1.00000
      6       3.2834     -0.00074
      7       4.5077     -0.00000
      8       5.0012     -0.00000
      9       6.4607     -0.00000
     10       6.9381     -0.00000
     11       8.6989      0.00000
     12       9.0110      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6275      1.00000
      2      -7.2895      1.00000
      3      -5.3155      1.00000
      4      -2.5214      1.00000
      5       0.7163      1.00000
      6       3.2834     -0.00074
      7       4.5077     -0.00000
      8       5.0012     -0.00000
      9       6.4607     -0.00000
     10       6.9381     -0.00000
     11       8.6989      0.00000
     12       8.9870      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5136      1.00000
      2      -5.1682      1.00000
      3      -3.1996      1.00000
      4      -0.7568      1.00000
      5      -0.2217      1.00000
      6       1.0683      1.00000
      7       2.8582      0.14260
      8       3.0713     -0.02566
      9       5.5223     -0.00000
     10       6.4868     -0.00000
     11       8.2683      0.00000
     12       8.6816      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5136      1.00000
      2      -5.1682      1.00000
      3      -3.1996      1.00000
      4      -0.7568      1.00000
      5      -0.2217      1.00000
      6       1.0683      1.00000
      7       2.8582      0.14260
      8       3.0713     -0.02566
      9       5.5223     -0.00000
     10       6.4868     -0.00000
     11       8.2683      0.00000
     12       8.6816      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5136      1.00000
      2      -5.1682      1.00000
      3      -3.1996      1.00000
      4      -0.7568      1.00000
      5      -0.2217      1.00000
      6       1.0683      1.00000
      7       2.8582      0.14260
      8       3.0713     -0.02566
      9       5.5223     -0.00000
     10       6.4868     -0.00000
     11       8.2683      0.00000
     12       8.6816      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8041      1.00000
      2      -3.7739      1.00000
      3      -2.4948      1.00000
      4      -2.4473      1.00000
      5      -0.8089      1.00000
      6       0.0394      1.00000
      7       2.3553      1.00703
      8       2.6135      0.97546
      9       5.2584     -0.00000
     10       5.6509     -0.00000
     11       8.4120      0.00000
     12       8.9891      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8041      1.00000
      2      -3.7739      1.00000
      3      -2.4948      1.00000
      4      -2.4473      1.00000
      5      -0.8089      1.00000
      6       0.0394      1.00000
      7       2.3553      1.00703
      8       2.6135      0.97546
      9       5.2584     -0.00000
     10       5.6509     -0.00000
     11       8.4120      0.00000
     12       8.9891      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8041      1.00000
      2      -3.7739      1.00000
      3      -2.4948      1.00000
      4      -2.4473      1.00000
      5      -0.8089      1.00000
      6       0.0394      1.00000
      7       2.3553      1.00703
      8       2.6135      0.97546
      9       5.2584     -0.00000
     10       5.6509     -0.00000
     11       8.4120      0.00000
     12       8.9891      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4328      1.00000
      2      -9.1018      1.00000
      3      -7.1377      1.00000
      4      -4.3554      1.00000
      5      -1.0453      1.00000
      6       2.8300      0.23187
      7       5.2548     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9403      0.00000
     11       9.9722      0.00000
     12      10.8499      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4328      1.00000
      2      -9.1018      1.00000
      3      -7.1377      1.00000
      4      -4.3554      1.00000
      5      -1.0453      1.00000
      6       2.8300      0.23187
      7       5.2548     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9403      0.00000
     11       9.9722      0.00000
     12      10.8458      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4328      1.00000
      2      -9.1018      1.00000
      3      -7.1377      1.00000
      4      -4.3554      1.00000
      5      -1.0453      1.00000
      6       2.8300      0.23187
      7       5.2548     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9403      0.00000
     11       9.9722      0.00000
     12      10.8481      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2298      1.00000
      2      -7.8943      1.00000
      3      -5.9230      1.00000
      4      -3.1279      1.00000
      5       0.1487      1.00000
      6       3.8511     -0.00000
      7       5.6188     -0.00000
      8       6.4170     -0.00000
      9       6.9380     -0.00000
     10       8.0097     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2298      1.00000
      2      -7.8943      1.00000
      3      -5.9230      1.00000
      4      -3.1279      1.00000
      5       0.1487      1.00000
      6       3.8511     -0.00000
      7       5.6188     -0.00000
      8       6.4170     -0.00000
      9       6.9380     -0.00000
     10       8.0097     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2298      1.00000
      2      -7.8943      1.00000
      3      -5.9230      1.00000
      4      -3.1279      1.00000
      5       0.1487      1.00000
      6       3.8511     -0.00000
      7       5.6188     -0.00000
      8       6.4170     -0.00000
      9       6.9380     -0.00000
     10       8.0097     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2298      1.00000
      2      -7.8943      1.00000
      3      -5.9230      1.00000
      4      -3.1279      1.00000
      5       0.1487      1.00000
      6       3.8511     -0.00000
      7       5.6188     -0.00000
      8       6.4170     -0.00000
      9       6.9380     -0.00000
     10       8.0097     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2298      1.00000
      2      -7.8943      1.00000
      3      -5.9230      1.00000
      4      -3.1279      1.00000
      5       0.1487      1.00000
      6       3.8511     -0.00000
      7       5.6188     -0.00000
      8       6.4170     -0.00000
      9       6.9380     -0.00000
     10       8.0097     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2298      1.00000
      2      -7.8943      1.00000
      3      -5.9230      1.00000
      4      -3.1279      1.00000
      5       0.1487      1.00000
      6       3.8511     -0.00000
      7       5.6188     -0.00000
      8       6.4170     -0.00000
      9       6.9380     -0.00000
     10       8.0097     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4205      1.00000
      2      -6.0783      1.00000
      3      -4.1019      1.00000
      4      -1.3307      1.00000
      5       1.3709      1.00000
      6       2.1588      1.00008
      7       3.1373     -0.01172
      8       4.8927     -0.00000
      9       5.6074     -0.00000
     10       7.0904     -0.00000
     11       7.4580     -0.00000
     12       8.0180     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4205      1.00000
      2      -6.0783      1.00000
      3      -4.1019      1.00000
      4      -1.3307      1.00000
      5       1.3709      1.00000
      6       2.1588      1.00008
      7       3.1373     -0.01172
      8       4.8927     -0.00000
      9       5.6074     -0.00000
     10       7.0904     -0.00000
     11       7.4580     -0.00000
     12       8.0180     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4205      1.00000
      2      -6.0783      1.00000
      3      -4.1019      1.00000
      4      -1.3307      1.00000
      5       1.3709      1.00000
      6       2.1588      1.00008
      7       3.1373     -0.01172
      8       4.8927     -0.00000
      9       5.6074     -0.00000
     10       7.0904     -0.00000
     11       7.4580     -0.00000
     12       8.0180     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4205      1.00000
      2      -6.0783      1.00000
      3      -4.1019      1.00000
      4      -1.3307      1.00000
      5       1.3709      1.00000
      6       2.1588      1.00008
      7       3.1373     -0.01172
      8       4.8927     -0.00000
      9       5.6074     -0.00000
     10       7.0904     -0.00000
     11       7.4580     -0.00000
     12       8.0180     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4205      1.00000
      2      -6.0783      1.00000
      3      -4.1019      1.00000
      4      -1.3307      1.00000
      5       1.3709      1.00000
      6       2.1588      1.00008
      7       3.1373     -0.01172
      8       4.8927     -0.00000
      9       5.6074     -0.00000
     10       7.0904     -0.00000
     11       7.4580     -0.00000
     12       8.0180     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4205      1.00000
      2      -6.0783      1.00000
      3      -4.1019      1.00000
      4      -1.3307      1.00000
      5       1.3709      1.00000
      6       2.1588      1.00008
      7       3.1373     -0.01172
      8       4.8927     -0.00000
      9       5.6074     -0.00000
     10       7.0904     -0.00000
     11       7.4580     -0.00000
     12       8.0180     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9988      1.00000
      2      -3.6565      1.00000
      3      -1.9897      1.00000
      4      -1.7593      1.00000
      5      -0.6202      1.00000
      6       1.0833      1.00000
      7       1.7255      1.00000
      8       4.1085     -0.00000
      9       4.3470     -0.00000
     10       6.5882     -0.00000
     11       7.0441     -0.00000
     12       7.8125     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9988      1.00000
      2      -3.6565      1.00000
      3      -1.9897      1.00000
      4      -1.7593      1.00000
      5      -0.6202      1.00000
      6       1.0833      1.00000
      7       1.7255      1.00000
      8       4.1085     -0.00000
      9       4.3470     -0.00000
     10       6.5882     -0.00000
     11       7.0441     -0.00000
     12       7.8125     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9988      1.00000
      2      -3.6565      1.00000
      3      -1.9897      1.00000
      4      -1.7593      1.00000
      5      -0.6202      1.00000
      6       1.0833      1.00000
      7       1.7255      1.00000
      8       4.1085     -0.00000
      9       4.3470     -0.00000
     10       6.5882     -0.00000
     11       7.0441     -0.00000
     12       7.8125     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9988      1.00000
      2      -3.6565      1.00000
      3      -1.9897      1.00000
      4      -1.7593      1.00000
      5      -0.6202      1.00000
      6       1.0833      1.00000
      7       1.7255      1.00000
      8       4.1085     -0.00000
      9       4.3470     -0.00000
     10       6.5882     -0.00000
     11       7.0441     -0.00000
     12       7.8125     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9988      1.00000
      2      -3.6565      1.00000
      3      -1.9897      1.00000
      4      -1.7593      1.00000
      5      -0.6202      1.00000
      6       1.0833      1.00000
      7       1.7255      1.00000
      8       4.1085     -0.00000
      9       4.3470     -0.00000
     10       6.5882     -0.00000
     11       7.0441     -0.00000
     12       7.8125     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9988      1.00000
      2      -3.6565      1.00000
      3      -1.9897      1.00000
      4      -1.7593      1.00000
      5      -0.6202      1.00000
      6       1.0833      1.00000
      7       1.7255      1.00000
      8       4.1085     -0.00000
      9       4.3470     -0.00000
     10       6.5882     -0.00000
     11       7.0441     -0.00000
     12       7.8125     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7224      1.00000
      2      -6.3817      1.00000
      3      -4.4046      1.00000
      4      -1.6143      1.00000
      5       1.5657      1.00000
      6       4.0107     -0.00000
      7       4.2677     -0.00000
      8       5.2884     -0.00000
      9       5.5128     -0.00000
     10       5.9858     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7224      1.00000
      2      -6.3817      1.00000
      3      -4.4046      1.00000
      4      -1.6143      1.00000
      5       1.5657      1.00000
      6       4.0107     -0.00000
      7       4.2677     -0.00000
      8       5.2884     -0.00000
      9       5.5128     -0.00000
     10       5.9858     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7224      1.00000
      2      -6.3817      1.00000
      3      -4.4046      1.00000
      4      -1.6143      1.00000
      5       1.5657      1.00000
      6       4.0107     -0.00000
      7       4.2677     -0.00000
      8       5.2884     -0.00000
      9       5.5128     -0.00000
     10       5.9858     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6041      1.00000
      2      -4.2609      1.00000
      3      -2.2988      1.00000
      4       0.1119      1.00000
      5       0.6609      1.00000
      6       1.9024      1.00000
      7       3.1703     -0.00720
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8305     -0.00000
     11       6.3498     -0.00000
     12       6.8975     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6041      1.00000
      2      -4.2609      1.00000
      3      -2.2988      1.00000
      4       0.1119      1.00000
      5       0.6609      1.00000
      6       1.9024      1.00000
      7       3.1703     -0.00720
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8305     -0.00000
     11       6.3498     -0.00000
     12       6.8975     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6041      1.00000
      2      -4.2609      1.00000
      3      -2.2988      1.00000
      4       0.1119      1.00000
      5       0.6609      1.00000
      6       1.9024      1.00000
      7       3.1703     -0.00720
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8305     -0.00000
     11       6.3498     -0.00000
     12       6.8975     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6041      1.00000
      2      -4.2609      1.00000
      3      -2.2988      1.00000
      4       0.1119      1.00000
      5       0.6609      1.00000
      6       1.9024      1.00000
      7       3.1703     -0.00720
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8305     -0.00000
     11       6.3498     -0.00000
     12       6.8975     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6041      1.00000
      2      -4.2609      1.00000
      3      -2.2988      1.00000
      4       0.1119      1.00000
      5       0.6609      1.00000
      6       1.9024      1.00000
      7       3.1703     -0.00720
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8305     -0.00000
     11       6.3498     -0.00000
     12       6.8975     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6041      1.00000
      2      -4.2609      1.00000
      3      -2.2988      1.00000
      4       0.1119      1.00000
      5       0.6609      1.00000
      6       1.9024      1.00000
      7       3.1703     -0.00720
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8305     -0.00000
     11       6.3498     -0.00000
     12       6.8975     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8988      1.00000
      2      -2.8602      1.00000
      3      -1.5949      1.00000
      4      -1.5616      1.00000
      5       0.0508      1.00000
      6       0.9183      1.00000
      7       2.7103      0.72014
      8       2.9711     -0.02918
      9       3.8373     -0.00000
     10       4.7709     -0.00000
     11       6.1537     -0.00000
     12       6.4671     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8988      1.00000
      2      -2.8602      1.00000
      3      -1.5949      1.00000
      4      -1.5616      1.00000
      5       0.0508      1.00000
      6       0.9183      1.00000
      7       2.7103      0.72014
      8       2.9711     -0.02918
      9       3.8373     -0.00000
     10       4.7709     -0.00000
     11       6.1537     -0.00000
     12       6.4671     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8988      1.00000
      2      -2.8602      1.00000
      3      -1.5949      1.00000
      4      -1.5616      1.00000
      5       0.0508      1.00000
      6       0.9183      1.00000
      7       2.7103      0.72013
      8       2.9711     -0.02918
      9       3.8373     -0.00000
     10       4.7709     -0.00000
     11       6.1537     -0.00000
     12       6.4671     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1791      1.00000
      2      -1.8578      1.00000
      3      -0.2173      1.00000
      4      -0.1806      1.00000
      5      -0.0639      1.00000
      6       0.9774      1.00000
      7       1.2736      1.00000
      8       2.4497      1.02473
      9       3.6629     -0.00000
     10       3.8164     -0.00000
     11       5.9475     -0.00000
     12       6.1422     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1791      1.00000
      2      -1.8578      1.00000
      3      -0.2173      1.00000
      4      -0.1806      1.00000
      5      -0.0639      1.00000
      6       0.9774      1.00000
      7       1.2736      1.00000
      8       2.4497      1.02473
      9       3.6629     -0.00000
     10       3.8164     -0.00000
     11       5.9475     -0.00000
     12       6.1519     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1791      1.00000
      2      -1.8577      1.00000
      3      -0.2173      1.00000
      4      -0.1806      1.00000
      5      -0.0639      1.00000
      6       0.9774      1.00000
      7       1.2736      1.00000
      8       2.4497      1.02473
      9       3.6629     -0.00000
     10       3.8164     -0.00000
     11       5.9475     -0.00000
     12       6.1587     -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
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880   0.000   0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471   0.000   0.000  15.782  -0.000
  0.000   0.000   0.000   0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.404 -62.170  -0.000  -0.126  -0.000   0.000  -0.014   0.000
-62.170  33.205   0.000   0.058   0.000  -0.000   0.009  -0.000
 -0.000   0.000   2.099  -0.000  -0.000  -0.326  -0.000   0.000
 -0.126   0.058  -0.000   1.662  -0.000   0.000  -0.255   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
 -0.014   0.009  -0.000  -0.255   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      0.0014: real time      0.0014
    FORHF :  cpu time    114.9449: real time    115.8624
    FORNL :  cpu time      0.3432: real time      0.3485
    FORCOR:  cpu time      1.8844: real time      1.8958
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.439E-06 -.169E-05 0.155E+03   0.412E-13 0.248E-13 -.154E+03   -.964E-06 0.109E-05 -.112E+01
   -.757E-05 0.946E-06 0.508E+02   -.135E-12 -.822E-13 -.512E+02   0.737E-05 -.291E-06 0.531E+00
   -.411E-05 0.283E-05 -.526E+02   0.132E-12 0.835E-13 0.528E+02   0.484E-05 -.236E-05 -.244E+00
   0.511E-05 0.665E-07 -.153E+03   -.371E-13 -.212E-13 0.153E+03   -.534E-05 -.795E-06 0.829E+00
 -----------------------------------------------------------------------------------------------
   -.355E-05 0.386E-05 -.158E-01   0.721E-15 0.484E-14 0.000E+00   0.591E-05 -.236E-05 -.903E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.158418
      1.42873      0.82488      2.33311        -0.000000      0.000001      0.149046
      2.85746      1.64976      4.65972         0.000001      0.000001     -0.006644
      0.00000      0.00000      7.05698        -0.000000     -0.000001      0.016016
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000001     -0.024601


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97651236 eV

  energy  without entropy=      -10.97700958  energy(sigma->0) =      -10.97667810
 
 d Force = 0.2165969E-05[ 0.213E-05, 0.220E-05]  d Energy = 0.1352528E-05 0.813E-06
 d Force = 0.4686157E-01[ 0.469E-01, 0.469E-01]  d Ewald  = 0.4686157E-01-0.625E-11


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


    POTLOK:  cpu time      1.8801: real time      1.8921


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.145E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0066
 eigenvalue spectrum of G is  0.0066


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


    WAVPRE:  cpu time      0.0054: real time      0.0569
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0343: real time      0.0345
    POTLOK:  cpu time      1.8800: real time      1.8918
    EDDIAG:  cpu time    156.0703: real time    157.4698
    CHARGE:  cpu time      0.1553: real time      0.1568
 writing wavefunctions
     LOOP+:  cpu time   1696.5162: real time   1711.8564


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


    POTLOK:  cpu time      0.6454: real time      0.6511
    SETDIJ:  cpu time      1.2365: real time      1.2422
    TRIAL :  cpu time    155.8720: real time    157.2803
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.9169: real time    159.3390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7182525E-03  (-0.2245949E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020985 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.08138546
  -Hartree energ DENC   =      -500.41634852
  -exchange      EXHF   =        26.41900737
  -V(xc)+E(xc)   XCENC  =       -66.91500624
  PAW double counting   =     81925.45757569   -81844.69003384
  entropy T*S    EENTRO =         0.00051787
  eigenvalues    EBANDS =       -34.82226414
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97578980 eV

  energy without entropy =      -10.97630767  energy(sigma->0) =      -10.97596242
  exchange ACFDT corr.  =        -0.00172747  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6492
    SETDIJ:  cpu time      1.2370: real time      1.2426
    TRIAL :  cpu time    155.9282: real time    157.3392
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1559: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    157.9671: real time    159.3911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5000303E-03  (-0.5252762E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020983 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.08138546
  -Hartree energ DENC   =      -500.43504830
  -exchange      EXHF   =        26.41939251
  -V(xc)+E(xc)   XCENC  =       -66.91490500
  PAW double counting   =     81923.67393598   -81842.90638635
  entropy T*S    EENTRO =         0.00051443
  eigenvalues    EBANDS =       -34.80461515
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97628983 eV

  energy without entropy =      -10.97680426  energy(sigma->0) =      -10.97646131
  exchange ACFDT corr.  =        -0.00169693  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6494
    SETDIJ:  cpu time      1.2361: real time      1.2417
    TRIAL :  cpu time    155.9189: real time    157.3083
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.9572: real time    159.3601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4840511E-04  (-0.5789036E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0020986 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.08138546
  -Hartree energ DENC   =      -500.43146668
  -exchange      EXHF   =        26.41935465
  -V(xc)+E(xc)   XCENC  =       -66.91491775
  PAW double counting   =     81924.04485192   -81843.27730214
  entropy T*S    EENTRO =         0.00048368
  eigenvalues    EBANDS =       -34.80819129
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97633824 eV

  energy without entropy =      -10.97682192  energy(sigma->0) =      -10.97649946
  exchange ACFDT corr.  =        -0.00169875  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6487
    SETDIJ:  cpu time      1.2366: real time      1.2424
    TRIAL :  cpu time    155.8470: real time    157.2382
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1563: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.8857: real time    159.2896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1108165E-03  (-0.2685331E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0020985 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.08138546
  -Hartree energ DENC   =      -500.41961298
  -exchange      EXHF   =        26.41913039
  -V(xc)+E(xc)   XCENC  =       -66.91497967
  PAW double counting   =     81925.28025540   -81844.51272495
  entropy T*S    EENTRO =         0.00048656
  eigenvalues    EBANDS =       -34.81981954
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644905 eV

  energy without entropy =      -10.97693561  energy(sigma->0) =      -10.97661124
  exchange ACFDT corr.  =        -0.00171527  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6494
    SETDIJ:  cpu time      1.2365: real time      1.2421
    TRIAL :  cpu time    155.6717: real time    157.0704
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1554: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    157.7095: real time    159.1219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2403975E-04  (-0.1487680E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020982 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.08138546
  -Hartree energ DENC   =      -500.42177062
  -exchange      EXHF   =        26.41915523
  -V(xc)+E(xc)   XCENC  =       -66.91497295
  PAW double counting   =     81925.24204355   -81844.47451351
  entropy T*S    EENTRO =         0.00050277
  eigenvalues    EBANDS =       -34.81771997
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647309 eV

  energy without entropy =      -10.97697587  energy(sigma->0) =      -10.97664068
  exchange ACFDT corr.  =        -0.00171371  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6489
    SETDIJ:  cpu time      1.2369: real time      1.2426
    TRIAL :  cpu time    156.2952: real time    157.6928
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1566: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time    158.3348: real time    159.7456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2429317E-04  (-0.1108367E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020982 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.08138546
  -Hartree energ DENC   =      -500.42848466
  -exchange      EXHF   =        26.41927459
  -V(xc)+E(xc)   XCENC  =       -66.91494133
  PAW double counting   =     81924.66848158   -81843.90093110
  entropy T*S    EENTRO =         0.00050103
  eigenvalues    EBANDS =       -34.81121786
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649738 eV

  energy without entropy =      -10.97699841  energy(sigma->0) =      -10.97666439
  exchange ACFDT corr.  =        -0.00170498  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     44(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2366: real time      1.2424
    TRIAL :  cpu time    156.1044: real time    157.4973
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    158.1434: real time    159.5493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9563199E-05  (-0.3833862E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0020982 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.08138546
  -Hartree energ DENC   =      -500.42771039
  -exchange      EXHF   =        26.41926644
  -V(xc)+E(xc)   XCENC  =       -66.91494360
  PAW double counting   =     81924.79825296   -81844.03070557
  entropy T*S    EENTRO =         0.00049261
  eigenvalues    EBANDS =       -34.81198643
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650695 eV

  energy without entropy =      -10.97699956  energy(sigma->0) =      -10.97667115
  exchange ACFDT corr.  =        -0.00170591  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     44(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6496
    SETDIJ:  cpu time      1.2360: real time      1.2416
    TRIAL :  cpu time    155.9756: real time    157.3737
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    156.3734: real time    157.7591
    CHARGE:  cpu time      0.1554: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    314.3869: real time    317.1838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5079171E-05  (-0.4086516E-05)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0020981 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.08138546
  -Hartree energ DENC   =      -500.42413775
  -exchange      EXHF   =        26.41921720
  -V(xc)+E(xc)   XCENC  =       -66.91495906
  PAW double counting   =     81925.20265651   -81844.43511880
  entropy T*S    EENTRO =         0.00049364
  eigenvalues    EBANDS =       -34.81547280
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97651203 eV

  energy without entropy =      -10.97700567  energy(sigma->0) =      -10.97667657
  exchange ACFDT corr.  =        -0.00171042  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0738


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4853       2 -70.3981       3 -70.3974       4 -70.4835
 
 
 
 E-fermi :   2.7629     XC(G=0):  -4.7910     alpha+bet : -8.1680

 Fermi energy:         2.7628772622

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3360      1.00000
      2     -10.0049      1.00000
      3      -8.0471      1.00000
      4      -5.2825      1.00000
      5      -1.9546      1.00000
      6       1.9500      1.00000
      7       4.4956     -0.00000
      8       6.5207     -0.00000
      9       6.6803     -0.00000
     10      10.8119      0.00000
     11      10.8547      0.00000
     12      15.5683      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0357      1.00000
      2      -9.7036      1.00000
      3      -7.7437      1.00000
      4      -4.9730      1.00000
      5      -1.6506      1.00000
      6       2.2518      1.00090
      7       4.7524     -0.00000
      8       6.7703     -0.00000
      9       6.9244     -0.00000
     10      10.9557      0.00000
     11      11.0693      0.00000
     12      11.9905      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0357      1.00000
      2      -9.7036      1.00000
      3      -7.7437      1.00000
      4      -4.9730      1.00000
      5      -1.6506      1.00000
      6       2.2518      1.00090
      7       4.7524     -0.00000
      8       6.7703     -0.00000
      9       6.9244     -0.00000
     10      10.9557      0.00000
     11      11.0693      0.00000
     12      11.9905      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0357      1.00000
      2      -9.7036      1.00000
      3      -7.7437      1.00000
      4      -4.9730      1.00000
      5      -1.6506      1.00000
      6       2.2518      1.00090
      7       4.7524     -0.00000
      8       6.7703     -0.00000
      9       6.9244     -0.00000
     10      10.9557      0.00000
     11      11.0693      0.00000
     12      11.9905      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1343      1.00000
      2      -8.7990      1.00000
      3      -6.8332      1.00000
      4      -4.0483      1.00000
      5      -0.7447      1.00000
      6       3.1045     -0.01824
      7       5.4882     -0.00000
      8       7.2271     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4253      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1343      1.00000
      2      -8.7990      1.00000
      3      -6.8332      1.00000
      4      -4.0483      1.00000
      5      -0.7447      1.00000
      6       3.1045     -0.01824
      7       5.4882     -0.00000
      8       7.2271     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4253      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1343      1.00000
      2      -8.7990      1.00000
      3      -6.8332      1.00000
      4      -4.0483      1.00000
      5      -0.7447      1.00000
      6       3.1045     -0.01824
      7       5.4882     -0.00000
      8       7.2271     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4253      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6296      1.00000
      2      -7.2883      1.00000
      3      -5.3145      1.00000
      4      -2.5219      1.00000
      5       0.7160      1.00000
      6       3.2816     -0.00074
      7       4.5077     -0.00000
      8       5.0026     -0.00000
      9       6.4616     -0.00000
     10       6.9381     -0.00000
     11       8.6987      0.00000
     12       8.9547      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6296      1.00000
      2      -7.2883      1.00000
      3      -5.3145      1.00000
      4      -2.5219      1.00000
      5       0.7160      1.00000
      6       3.2816     -0.00074
      7       4.5077     -0.00000
      8       5.0026     -0.00000
      9       6.4616     -0.00000
     10       6.9381     -0.00000
     11       8.6987      0.00000
     12       8.9571      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6296      1.00000
      2      -7.2883      1.00000
      3      -5.3145      1.00000
      4      -2.5219      1.00000
      5       0.7160      1.00000
      6       3.2816     -0.00074
      7       4.5077     -0.00000
      8       5.0026     -0.00000
      9       6.4616     -0.00000
     10       6.9381     -0.00000
     11       8.6987      0.00000
     12       8.9565      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5157      1.00000
      2      -5.1671      1.00000
      3      -3.1985      1.00000
      4      -0.7585      1.00000
      5      -0.2222      1.00000
      6       1.0691      1.00000
      7       2.8585      0.14262
      8       3.0719     -0.02568
      9       5.5219     -0.00000
     10       6.4872     -0.00000
     11       8.2680      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5157      1.00000
      2      -5.1671      1.00000
      3      -3.1985      1.00000
      4      -0.7585      1.00000
      5      -0.2222      1.00000
      6       1.0691      1.00000
      7       2.8585      0.14263
      8       3.0719     -0.02568
      9       5.5219     -0.00000
     10       6.4872     -0.00000
     11       8.2680      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5157      1.00000
      2      -5.1671      1.00000
      3      -3.1985      1.00000
      4      -0.7585      1.00000
      5      -0.2222      1.00000
      6       1.0691      1.00000
      7       2.8585      0.14263
      8       3.0719     -0.02568
      9       5.5219     -0.00000
     10       6.4872     -0.00000
     11       8.2680      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8065      1.00000
      2      -3.7759      1.00000
      3      -2.4967      1.00000
      4      -2.4429      1.00000
      5      -0.8076      1.00000
      6       0.0402      1.00000
      7       2.3549      1.00704
      8       2.6130      0.97549
      9       5.2584     -0.00000
     10       5.6503     -0.00000
     11       8.4125      0.00000
     12       8.9894      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8065      1.00000
      2      -3.7759      1.00000
      3      -2.4967      1.00000
      4      -2.4429      1.00000
      5      -0.8076      1.00000
      6       0.0402      1.00000
      7       2.3549      1.00704
      8       2.6130      0.97549
      9       5.2584     -0.00000
     10       5.6503     -0.00000
     11       8.4125      0.00000
     12       8.9894      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8065      1.00000
      2      -3.7759      1.00000
      3      -2.4967      1.00000
      4      -2.4429      1.00000
      5      -0.8076      1.00000
      6       0.0402      1.00000
      7       2.3549      1.00704
      8       2.6130      0.97549
      9       5.2584     -0.00000
     10       5.6503     -0.00000
     11       8.4125      0.00000
     12       8.9894      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4348      1.00000
      2      -9.1007      1.00000
      3      -7.1368      1.00000
      4      -4.3559      1.00000
      5      -1.0455      1.00000
      6       2.8305      0.23213
      7       5.2547     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9355      0.00000
     11       9.9726      0.00000
     12      10.8546      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4348      1.00000
      2      -9.1007      1.00000
      3      -7.1368      1.00000
      4      -4.3559      1.00000
      5      -1.0455      1.00000
      6       2.8305      0.23213
      7       5.2547     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9355      0.00000
     11       9.9725      0.00000
     12      10.8542      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4348      1.00000
      2      -9.1007      1.00000
      3      -7.1368      1.00000
      4      -4.3559      1.00000
      5      -1.0455      1.00000
      6       2.8305      0.23213
      7       5.2547     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9355      0.00000
     11       9.9725      0.00000
     12      10.8561      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2319      1.00000
      2      -7.8932      1.00000
      3      -5.9221      1.00000
      4      -3.1284      1.00000
      5       0.1484      1.00000
      6       3.8514     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9393     -0.00000
     10       8.0084     -0.00000
     11       8.3990      0.00000
     12       8.5538      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2319      1.00000
      2      -7.8932      1.00000
      3      -5.9221      1.00000
      4      -3.1284      1.00000
      5       0.1484      1.00000
      6       3.8514     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9393     -0.00000
     10       8.0084     -0.00000
     11       8.3990      0.00000
     12       8.5538      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2319      1.00000
      2      -7.8932      1.00000
      3      -5.9221      1.00000
      4      -3.1284      1.00000
      5       0.1484      1.00000
      6       3.8514     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9393     -0.00000
     10       8.0084     -0.00000
     11       8.3990      0.00000
     12       8.5538      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2319      1.00000
      2      -7.8932      1.00000
      3      -5.9221      1.00000
      4      -3.1284      1.00000
      5       0.1484      1.00000
      6       3.8514     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9393     -0.00000
     10       8.0084     -0.00000
     11       8.3990      0.00000
     12       8.5538      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2319      1.00000
      2      -7.8932      1.00000
      3      -5.9221      1.00000
      4      -3.1284      1.00000
      5       0.1484      1.00000
      6       3.8514     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9393     -0.00000
     10       8.0084     -0.00000
     11       8.3990      0.00000
     12       8.5538      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2319      1.00000
      2      -7.8932      1.00000
      3      -5.9221      1.00000
      4      -3.1284      1.00000
      5       0.1484      1.00000
      6       3.8514     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9393     -0.00000
     10       8.0084     -0.00000
     11       8.3990      0.00000
     12       8.5538      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0772      1.00000
      3      -4.1009      1.00000
      4      -1.3312      1.00000
      5       1.3697      1.00000
      6       2.1578      1.00008
      7       3.1383     -0.01173
      8       4.8938     -0.00000
      9       5.6078     -0.00000
     10       7.0888     -0.00000
     11       7.4578     -0.00000
     12       8.0176     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0772      1.00000
      3      -4.1009      1.00000
      4      -1.3312      1.00000
      5       1.3697      1.00000
      6       2.1578      1.00008
      7       3.1383     -0.01173
      8       4.8938     -0.00000
      9       5.6078     -0.00000
     10       7.0888     -0.00000
     11       7.4579     -0.00000
     12       8.0176     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0772      1.00000
      3      -4.1009      1.00000
      4      -1.3312      1.00000
      5       1.3697      1.00000
      6       2.1578      1.00008
      7       3.1383     -0.01173
      8       4.8938     -0.00000
      9       5.6078     -0.00000
     10       7.0888     -0.00000
     11       7.4578     -0.00000
     12       8.0176     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0772      1.00000
      3      -4.1009      1.00000
      4      -1.3312      1.00000
      5       1.3697      1.00000
      6       2.1578      1.00008
      7       3.1383     -0.01173
      8       4.8938     -0.00000
      9       5.6078     -0.00000
     10       7.0888     -0.00000
     11       7.4578     -0.00000
     12       8.0176     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0772      1.00000
      3      -4.1009      1.00000
      4      -1.3312      1.00000
      5       1.3697      1.00000
      6       2.1578      1.00008
      7       3.1383     -0.01173
      8       4.8938     -0.00000
      9       5.6078     -0.00000
     10       7.0888     -0.00000
     11       7.4578     -0.00000
     12       8.0176     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0772      1.00000
      3      -4.1009      1.00000
      4      -1.3312      1.00000
      5       1.3697      1.00000
      6       2.1578      1.00008
      7       3.1383     -0.01173
      8       4.8938     -0.00000
      9       5.6078     -0.00000
     10       7.0888     -0.00000
     11       7.4578     -0.00000
     12       8.0176     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0010      1.00000
      2      -3.6553      1.00000
      3      -1.9926      1.00000
      4      -1.7575      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1080     -0.00000
      9       4.3468     -0.00000
     10       6.5866     -0.00000
     11       7.0439     -0.00000
     12       7.8124     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0010      1.00000
      2      -3.6553      1.00000
      3      -1.9926      1.00000
      4      -1.7575      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1080     -0.00000
      9       4.3468     -0.00000
     10       6.5866     -0.00000
     11       7.0439     -0.00000
     12       7.8124     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0010      1.00000
      2      -3.6553      1.00000
      3      -1.9926      1.00000
      4      -1.7575      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1080     -0.00000
      9       4.3468     -0.00000
     10       6.5866     -0.00000
     11       7.0439     -0.00000
     12       7.8124     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0010      1.00000
      2      -3.6553      1.00000
      3      -1.9926      1.00000
      4      -1.7575      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1080     -0.00000
      9       4.3468     -0.00000
     10       6.5866     -0.00000
     11       7.0439     -0.00000
     12       7.8124     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0010      1.00000
      2      -3.6553      1.00000
      3      -1.9926      1.00000
      4      -1.7575      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1080     -0.00000
      9       4.3468     -0.00000
     10       6.5866     -0.00000
     11       7.0439     -0.00000
     12       7.8124     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0010      1.00000
      2      -3.6553      1.00000
      3      -1.9926      1.00000
      4      -1.7575      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1080     -0.00000
      9       4.3468     -0.00000
     10       6.5866     -0.00000
     11       7.0439     -0.00000
     12       7.8124     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7245      1.00000
      2      -6.3806      1.00000
      3      -4.4035      1.00000
      4      -1.6148      1.00000
      5       1.5655      1.00000
      6       4.0092     -0.00000
      7       4.2651     -0.00000
      8       5.2898     -0.00000
      9       5.5117     -0.00000
     10       5.9885     -0.00000
     11       7.0962     -0.00000
     12       7.3955     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7245      1.00000
      2      -6.3806      1.00000
      3      -4.4035      1.00000
      4      -1.6148      1.00000
      5       1.5655      1.00000
      6       4.0092     -0.00000
      7       4.2651     -0.00000
      8       5.2898     -0.00000
      9       5.5117     -0.00000
     10       5.9885     -0.00000
     11       7.0962     -0.00000
     12       7.3955     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7245      1.00000
      2      -6.3806      1.00000
      3      -4.4035      1.00000
      4      -1.6148      1.00000
      5       1.5655      1.00000
      6       4.0092     -0.00000
      7       4.2651     -0.00000
      8       5.2898     -0.00000
      9       5.5117     -0.00000
     10       5.9885     -0.00000
     11       7.0962     -0.00000
     12       7.3955     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2598      1.00000
      3      -2.2978      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9031      1.00000
      7       3.1682     -0.00720
      8       3.6699     -0.00000
      9       4.0106     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2598      1.00000
      3      -2.2978      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9031      1.00000
      7       3.1682     -0.00720
      8       3.6699     -0.00000
      9       4.0106     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2598      1.00000
      3      -2.2978      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9031      1.00000
      7       3.1682     -0.00720
      8       3.6699     -0.00000
      9       4.0106     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2598      1.00000
      3      -2.2978      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9031      1.00000
      7       3.1682     -0.00720
      8       3.6699     -0.00000
      9       4.0106     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2598      1.00000
      3      -2.2978      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9031      1.00000
      7       3.1682     -0.00720
      8       3.6699     -0.00000
      9       4.0106     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2598      1.00000
      3      -2.2978      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9031      1.00000
      7       3.1682     -0.00720
      8       3.6699     -0.00000
      9       4.0106     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9012      1.00000
      2      -2.8623      1.00000
      3      -1.5992      1.00000
      4      -1.5547      1.00000
      5       0.0520      1.00000
      6       0.9190      1.00000
      7       2.7071      0.71986
      8       2.9725     -0.02916
      9       3.8371     -0.00000
     10       4.7712     -0.00000
     11       6.1537     -0.00000
     12       6.4688     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9012      1.00000
      2      -2.8623      1.00000
      3      -1.5992      1.00000
      4      -1.5547      1.00000
      5       0.0520      1.00000
      6       0.9190      1.00000
      7       2.7071      0.71986
      8       2.9725     -0.02916
      9       3.8371     -0.00000
     10       4.7712     -0.00000
     11       6.1537     -0.00000
     12       6.4688     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9012      1.00000
      2      -2.8623      1.00000
      3      -1.5992      1.00000
      4      -1.5547      1.00000
      5       0.0520      1.00000
      6       0.9190      1.00000
      7       2.7071      0.71985
      8       2.9725     -0.02916
      9       3.8371     -0.00000
     10       4.7712     -0.00000
     11       6.1537     -0.00000
     12       6.4688     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1813      1.00000
      2      -1.8566      1.00000
      3      -0.2199      1.00000
      4      -0.1852      1.00000
      5      -0.0600      1.00000
      6       0.9793      1.00000
      7       1.2742      1.00000
      8       2.4503      1.02472
      9       3.6643     -0.00000
     10       3.8162     -0.00000
     11       5.9475     -0.00000
     12       6.1263     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1813      1.00000
      2      -1.8566      1.00000
      3      -0.2199      1.00000
      4      -0.1852      1.00000
      5      -0.0600      1.00000
      6       0.9793      1.00000
      7       1.2742      1.00000
      8       2.4503      1.02472
      9       3.6643     -0.00000
     10       3.8162     -0.00000
     11       5.9475     -0.00000
     12       6.0867     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1813      1.00000
      2      -1.8566      1.00000
      3      -0.2199      1.00000
      4      -0.1852      1.00000
      5      -0.0600      1.00000
      6       0.9793      1.00000
      7       1.2742      1.00000
      8       2.4503      1.02472
      9       3.6643     -0.00000
     10       3.8162     -0.00000
     11       5.9475     -0.00000
     12       6.1256     -0.00000
 Fermi energy:         2.7628772622

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3360      1.00000
      2     -10.0049      1.00000
      3      -8.0471      1.00000
      4      -5.2825      1.00000
      5      -1.9546      1.00000
      6       1.9500      1.00000
      7       4.4956     -0.00000
      8       6.5207     -0.00000
      9       6.6803     -0.00000
     10      10.8119      0.00000
     11      10.8547      0.00000
     12      15.5969      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0357      1.00000
      2      -9.7036      1.00000
      3      -7.7437      1.00000
      4      -4.9730      1.00000
      5      -1.6506      1.00000
      6       2.2518      1.00090
      7       4.7524     -0.00000
      8       6.7703     -0.00000
      9       6.9244     -0.00000
     10      10.9557      0.00000
     11      11.0693      0.00000
     12      11.9905      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0357      1.00000
      2      -9.7036      1.00000
      3      -7.7437      1.00000
      4      -4.9730      1.00000
      5      -1.6506      1.00000
      6       2.2518      1.00090
      7       4.7524     -0.00000
      8       6.7703     -0.00000
      9       6.9244     -0.00000
     10      10.9557      0.00000
     11      11.0693      0.00000
     12      11.9905      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0357      1.00000
      2      -9.7036      1.00000
      3      -7.7437      1.00000
      4      -4.9730      1.00000
      5      -1.6506      1.00000
      6       2.2518      1.00090
      7       4.7524     -0.00000
      8       6.7703     -0.00000
      9       6.9244     -0.00000
     10      10.9557      0.00000
     11      11.0693      0.00000
     12      11.9905      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1343      1.00000
      2      -8.7990      1.00000
      3      -6.8332      1.00000
      4      -4.0483      1.00000
      5      -0.7447      1.00000
      6       3.1045     -0.01824
      7       5.4882     -0.00000
      8       7.2271     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4253      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1343      1.00000
      2      -8.7990      1.00000
      3      -6.8332      1.00000
      4      -4.0483      1.00000
      5      -0.7447      1.00000
      6       3.1045     -0.01824
      7       5.4882     -0.00000
      8       7.2271     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4253      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1343      1.00000
      2      -8.7990      1.00000
      3      -6.8332      1.00000
      4      -4.0483      1.00000
      5      -0.7447      1.00000
      6       3.1045     -0.01824
      7       5.4882     -0.00000
      8       7.2271     -0.00000
      9       7.5755     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4253      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6296      1.00000
      2      -7.2883      1.00000
      3      -5.3145      1.00000
      4      -2.5219      1.00000
      5       0.7160      1.00000
      6       3.2816     -0.00074
      7       4.5077     -0.00000
      8       5.0026     -0.00000
      9       6.4616     -0.00000
     10       6.9381     -0.00000
     11       8.6987      0.00000
     12       9.0115      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6296      1.00000
      2      -7.2883      1.00000
      3      -5.3145      1.00000
      4      -2.5219      1.00000
      5       0.7160      1.00000
      6       3.2816     -0.00074
      7       4.5077     -0.00000
      8       5.0026     -0.00000
      9       6.4616     -0.00000
     10       6.9381     -0.00000
     11       8.6987      0.00000
     12       9.0081      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6296      1.00000
      2      -7.2883      1.00000
      3      -5.3145      1.00000
      4      -2.5219      1.00000
      5       0.7160      1.00000
      6       3.2816     -0.00074
      7       4.5077     -0.00000
      8       5.0026     -0.00000
      9       6.4616     -0.00000
     10       6.9381     -0.00000
     11       8.6987      0.00000
     12       8.9842      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5157      1.00000
      2      -5.1671      1.00000
      3      -3.1985      1.00000
      4      -0.7585      1.00000
      5      -0.2222      1.00000
      6       1.0691      1.00000
      7       2.8585      0.14262
      8       3.0718     -0.02568
      9       5.5219     -0.00000
     10       6.4872     -0.00000
     11       8.2680      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5157      1.00000
      2      -5.1671      1.00000
      3      -3.1985      1.00000
      4      -0.7585      1.00000
      5      -0.2222      1.00000
      6       1.0691      1.00000
      7       2.8585      0.14263
      8       3.0719     -0.02568
      9       5.5219     -0.00000
     10       6.4872     -0.00000
     11       8.2680      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5157      1.00000
      2      -5.1671      1.00000
      3      -3.1985      1.00000
      4      -0.7585      1.00000
      5      -0.2222      1.00000
      6       1.0691      1.00000
      7       2.8585      0.14263
      8       3.0719     -0.02568
      9       5.5219     -0.00000
     10       6.4872     -0.00000
     11       8.2680      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8065      1.00000
      2      -3.7759      1.00000
      3      -2.4967      1.00000
      4      -2.4429      1.00000
      5      -0.8076      1.00000
      6       0.0402      1.00000
      7       2.3549      1.00704
      8       2.6130      0.97549
      9       5.2584     -0.00000
     10       5.6503     -0.00000
     11       8.4125      0.00000
     12       8.9894      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8065      1.00000
      2      -3.7759      1.00000
      3      -2.4967      1.00000
      4      -2.4429      1.00000
      5      -0.8076      1.00000
      6       0.0402      1.00000
      7       2.3549      1.00704
      8       2.6130      0.97549
      9       5.2584     -0.00000
     10       5.6503     -0.00000
     11       8.4125      0.00000
     12       8.9894      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8065      1.00000
      2      -3.7759      1.00000
      3      -2.4967      1.00000
      4      -2.4429      1.00000
      5      -0.8076      1.00000
      6       0.0402      1.00000
      7       2.3549      1.00704
      8       2.6130      0.97549
      9       5.2584     -0.00000
     10       5.6503     -0.00000
     11       8.4125      0.00000
     12       8.9894      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4348      1.00000
      2      -9.1007      1.00000
      3      -7.1368      1.00000
      4      -4.3559      1.00000
      5      -1.0455      1.00000
      6       2.8305      0.23214
      7       5.2547     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9356      0.00000
     11       9.9726      0.00000
     12      10.8487      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4348      1.00000
      2      -9.1007      1.00000
      3      -7.1368      1.00000
      4      -4.3559      1.00000
      5      -1.0455      1.00000
      6       2.8305      0.23214
      7       5.2547     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9355      0.00000
     11       9.9726      0.00000
     12      10.8433      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4348      1.00000
      2      -9.1007      1.00000
      3      -7.1368      1.00000
      4      -4.3559      1.00000
      5      -1.0455      1.00000
      6       2.8305      0.23214
      7       5.2547     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9356      0.00000
     11       9.9726      0.00000
     12      10.8468      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2319      1.00000
      2      -7.8932      1.00000
      3      -5.9221      1.00000
      4      -3.1284      1.00000
      5       0.1484      1.00000
      6       3.8514     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9393     -0.00000
     10       8.0084     -0.00000
     11       8.3990      0.00000
     12       8.5538      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2319      1.00000
      2      -7.8932      1.00000
      3      -5.9221      1.00000
      4      -3.1284      1.00000
      5       0.1484      1.00000
      6       3.8514     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9393     -0.00000
     10       8.0084     -0.00000
     11       8.3990      0.00000
     12       8.5538      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2319      1.00000
      2      -7.8932      1.00000
      3      -5.9221      1.00000
      4      -3.1284      1.00000
      5       0.1484      1.00000
      6       3.8514     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9393     -0.00000
     10       8.0084     -0.00000
     11       8.3990      0.00000
     12       8.5538      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2319      1.00000
      2      -7.8932      1.00000
      3      -5.9221      1.00000
      4      -3.1284      1.00000
      5       0.1484      1.00000
      6       3.8514     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9393     -0.00000
     10       8.0084     -0.00000
     11       8.3990      0.00000
     12       8.5538      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2319      1.00000
      2      -7.8932      1.00000
      3      -5.9221      1.00000
      4      -3.1284      1.00000
      5       0.1484      1.00000
      6       3.8514     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9393     -0.00000
     10       8.0084     -0.00000
     11       8.3990      0.00000
     12       8.5538      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2319      1.00000
      2      -7.8932      1.00000
      3      -5.9221      1.00000
      4      -3.1284      1.00000
      5       0.1484      1.00000
      6       3.8514     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9393     -0.00000
     10       8.0084     -0.00000
     11       8.3990      0.00000
     12       8.5538      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0772      1.00000
      3      -4.1009      1.00000
      4      -1.3312      1.00000
      5       1.3697      1.00000
      6       2.1578      1.00008
      7       3.1383     -0.01173
      8       4.8938     -0.00000
      9       5.6078     -0.00000
     10       7.0888     -0.00000
     11       7.4578     -0.00000
     12       8.0176     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0772      1.00000
      3      -4.1009      1.00000
      4      -1.3312      1.00000
      5       1.3697      1.00000
      6       2.1578      1.00008
      7       3.1383     -0.01173
      8       4.8938     -0.00000
      9       5.6078     -0.00000
     10       7.0888     -0.00000
     11       7.4578     -0.00000
     12       8.0176     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0772      1.00000
      3      -4.1009      1.00000
      4      -1.3312      1.00000
      5       1.3697      1.00000
      6       2.1578      1.00008
      7       3.1383     -0.01173
      8       4.8938     -0.00000
      9       5.6078     -0.00000
     10       7.0888     -0.00000
     11       7.4578     -0.00000
     12       8.0176     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0772      1.00000
      3      -4.1009      1.00000
      4      -1.3312      1.00000
      5       1.3697      1.00000
      6       2.1578      1.00008
      7       3.1383     -0.01173
      8       4.8938     -0.00000
      9       5.6078     -0.00000
     10       7.0888     -0.00000
     11       7.4578     -0.00000
     12       8.0176     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0772      1.00000
      3      -4.1009      1.00000
      4      -1.3312      1.00000
      5       1.3697      1.00000
      6       2.1578      1.00008
      7       3.1383     -0.01173
      8       4.8938     -0.00000
      9       5.6078     -0.00000
     10       7.0888     -0.00000
     11       7.4578     -0.00000
     12       8.0176     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4226      1.00000
      2      -6.0772      1.00000
      3      -4.1009      1.00000
      4      -1.3312      1.00000
      5       1.3697      1.00000
      6       2.1578      1.00008
      7       3.1383     -0.01173
      8       4.8938     -0.00000
      9       5.6078     -0.00000
     10       7.0888     -0.00000
     11       7.4579     -0.00000
     12       8.0176     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0010      1.00000
      2      -3.6553      1.00000
      3      -1.9926      1.00000
      4      -1.7575      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1080     -0.00000
      9       4.3468     -0.00000
     10       6.5866     -0.00000
     11       7.0439     -0.00000
     12       7.8124     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0010      1.00000
      2      -3.6553      1.00000
      3      -1.9926      1.00000
      4      -1.7575      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1080     -0.00000
      9       4.3468     -0.00000
     10       6.5866     -0.00000
     11       7.0439     -0.00000
     12       7.8124     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0010      1.00000
      2      -3.6553      1.00000
      3      -1.9926      1.00000
      4      -1.7575      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1080     -0.00000
      9       4.3468     -0.00000
     10       6.5866     -0.00000
     11       7.0439     -0.00000
     12       7.8124     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0010      1.00000
      2      -3.6553      1.00000
      3      -1.9926      1.00000
      4      -1.7575      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1080     -0.00000
      9       4.3468     -0.00000
     10       6.5866     -0.00000
     11       7.0439     -0.00000
     12       7.8124     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0010      1.00000
      2      -3.6553      1.00000
      3      -1.9926      1.00000
      4      -1.7575      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1080     -0.00000
      9       4.3468     -0.00000
     10       6.5866     -0.00000
     11       7.0439     -0.00000
     12       7.8124     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0010      1.00000
      2      -3.6553      1.00000
      3      -1.9926      1.00000
      4      -1.7575      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1080     -0.00000
      9       4.3468     -0.00000
     10       6.5866     -0.00000
     11       7.0439     -0.00000
     12       7.8124     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7245      1.00000
      2      -6.3806      1.00000
      3      -4.4035      1.00000
      4      -1.6148      1.00000
      5       1.5655      1.00000
      6       4.0092     -0.00000
      7       4.2651     -0.00000
      8       5.2898     -0.00000
      9       5.5117     -0.00000
     10       5.9885     -0.00000
     11       7.0962     -0.00000
     12       7.3955     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7245      1.00000
      2      -6.3806      1.00000
      3      -4.4035      1.00000
      4      -1.6148      1.00000
      5       1.5655      1.00000
      6       4.0092     -0.00000
      7       4.2651     -0.00000
      8       5.2898     -0.00000
      9       5.5117     -0.00000
     10       5.9885     -0.00000
     11       7.0962     -0.00000
     12       7.3955     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7245      1.00000
      2      -6.3806      1.00000
      3      -4.4036      1.00000
      4      -1.6148      1.00000
      5       1.5655      1.00000
      6       4.0092     -0.00000
      7       4.2651     -0.00000
      8       5.2898     -0.00000
      9       5.5117     -0.00000
     10       5.9885     -0.00000
     11       7.0962     -0.00000
     12       7.3955     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2598      1.00000
      3      -2.2978      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9031      1.00000
      7       3.1682     -0.00720
      8       3.6699     -0.00000
      9       4.0106     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2598      1.00000
      3      -2.2978      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9031      1.00000
      7       3.1682     -0.00720
      8       3.6699     -0.00000
      9       4.0106     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2598      1.00000
      3      -2.2978      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9031      1.00000
      7       3.1682     -0.00720
      8       3.6699     -0.00000
      9       4.0106     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2598      1.00000
      3      -2.2978      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9031      1.00000
      7       3.1682     -0.00720
      8       3.6699     -0.00000
      9       4.0106     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2598      1.00000
      3      -2.2978      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9031      1.00000
      7       3.1682     -0.00720
      8       3.6699     -0.00000
      9       4.0106     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6062      1.00000
      2      -4.2598      1.00000
      3      -2.2978      1.00000
      4       0.1102      1.00000
      5       0.6604      1.00000
      6       1.9031      1.00000
      7       3.1682     -0.00720
      8       3.6699     -0.00000
      9       4.0106     -0.00000
     10       4.8313     -0.00000
     11       6.3501     -0.00000
     12       6.8981     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9012      1.00000
      2      -2.8623      1.00000
      3      -1.5992      1.00000
      4      -1.5547      1.00000
      5       0.0520      1.00000
      6       0.9190      1.00000
      7       2.7071      0.71986
      8       2.9725     -0.02916
      9       3.8371     -0.00000
     10       4.7712     -0.00000
     11       6.1537     -0.00000
     12       6.4688     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9012      1.00000
      2      -2.8623      1.00000
      3      -1.5992      1.00000
      4      -1.5547      1.00000
      5       0.0520      1.00000
      6       0.9190      1.00000
      7       2.7071      0.71986
      8       2.9725     -0.02916
      9       3.8371     -0.00000
     10       4.7712     -0.00000
     11       6.1537     -0.00000
     12       6.4688     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9012      1.00000
      2      -2.8623      1.00000
      3      -1.5992      1.00000
      4      -1.5547      1.00000
      5       0.0520      1.00000
      6       0.9190      1.00000
      7       2.7071      0.71986
      8       2.9725     -0.02916
      9       3.8371     -0.00000
     10       4.7712     -0.00000
     11       6.1537     -0.00000
     12       6.4688     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1813      1.00000
      2      -1.8566      1.00000
      3      -0.2199      1.00000
      4      -0.1852      1.00000
      5      -0.0600      1.00000
      6       0.9794      1.00000
      7       1.2742      1.00000
      8       2.4503      1.02472
      9       3.6643     -0.00000
     10       3.8162     -0.00000
     11       5.9475     -0.00000
     12       6.1409     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1813      1.00000
      2      -1.8566      1.00000
      3      -0.2199      1.00000
      4      -0.1852      1.00000
      5      -0.0600      1.00000
      6       0.9794      1.00000
      7       1.2742      1.00000
      8       2.4503      1.02472
      9       3.6643     -0.00000
     10       3.8162     -0.00000
     11       5.9475     -0.00000
     12       6.1512     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1813      1.00000
      2      -1.8566      1.00000
      3      -0.2199      1.00000
      4      -0.1852      1.00000
      5      -0.0600      1.00000
      6       0.9794      1.00000
      7       1.2742      1.00000
      8       2.4503      1.02472
      9       3.6643     -0.00000
     10       3.8162     -0.00000
     11       5.9475     -0.00000
     12       6.1583     -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
  8.086  13.805  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.805  23.560  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.805   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.805  23.560   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.471   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471   0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000   0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.399 -62.168   0.000  -0.125   0.000  -0.000  -0.014  -0.000
-62.168  33.204  -0.000   0.057  -0.000   0.000   0.009   0.000
  0.000  -0.000   2.099   0.000  -0.000  -0.325  -0.000   0.000
 -0.125   0.057   0.000   1.662  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.099   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  -0.255   0.000   0.000   0.039  -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      0.0014: real time      0.0014
    FORHF :  cpu time    114.9995: real time    115.9178
    FORNL :  cpu time      0.3442: real time      0.3493
    FORCOR:  cpu time      1.8834: real time      1.8949
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.469E-05 -.935E-06 0.155E+03   0.408E-13 0.246E-13 -.154E+03   -.441E-05 0.788E-06 -.113E+01
   0.769E-06 0.170E-05 0.509E+02   -.137E-12 -.727E-13 -.512E+02   -.498E-05 -.253E-05 0.530E+00
   0.250E-05 0.197E-05 -.526E+02   0.137E-12 0.781E-13 0.528E+02   -.135E-06 -.380E-05 -.244E+00
   0.262E-05 -.357E-05 -.153E+03   -.396E-13 -.251E-13 0.153E+03   -.445E-05 0.396E-05 0.828E+00
 -----------------------------------------------------------------------------------------------
   0.148E-04 0.129E-05 0.375E-01   0.721E-15 0.484E-14 0.000E+00   -.140E-04 -.157E-05 -.128E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.168572
      1.42873      0.82488      2.33311        -0.000004     -0.000000      0.159227
      2.85746      1.64976      4.65969         0.000003     -0.000001      0.003457
      0.00000      0.00000      7.05696        -0.000001      0.000001      0.005887
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.024883


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97651203 eV

  energy  without entropy=      -10.97700567  energy(sigma->0) =      -10.97667657
 
 d Force =-0.1869651E-06[-0.220E-06,-0.154E-06]  d Energy =-0.3344467E-06 0.147E-06
 d Force =-0.4679284E-02[-0.468E-02,-0.468E-02]  d Ewald  =-0.4679284E-02 0.796E-12


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


    POTLOK:  cpu time      1.8779: real time      1.8895


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.225E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0066
 eigenvalue spectrum of G is  0.0066


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


    WAVPRE:  cpu time      0.0054: real time      0.0531
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0340: real time      0.0342
    POTLOK:  cpu time      1.8793: real time      1.8912
    EDDIAG:  cpu time    155.9387: real time    157.3103
    CHARGE:  cpu time      0.1561: real time      0.1579
 writing wavefunctions
     LOOP+:  cpu time   1697.9429: real time   1713.3294


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6495
    SETDIJ:  cpu time      1.2354: real time      1.2409
    TRIAL :  cpu time    156.1570: real time    157.5412
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    158.1991: real time    159.5970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7972764E-03  (-0.2491562E-02)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0021004 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03569114
  -Hartree energ DENC   =      -500.40779563
  -exchange      EXHF   =        26.41929940
  -V(xc)+E(xc)   XCENC  =       -66.91494848
  PAW double counting   =     81923.76275488   -81842.99517737
  entropy T*S    EENTRO =         0.00045973
  eigenvalues    EBANDS =       -34.78549465
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97570967 eV

  energy without entropy =      -10.97616940  energy(sigma->0) =      -10.97586291
  exchange ACFDT corr.  =        -0.00169180  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6498
    SETDIJ:  cpu time      1.2342: real time      1.2397
    TRIAL :  cpu time    156.2091: real time    157.5972
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    158.2461: real time    159.6472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5536821E-03  (-0.6197999E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0021008 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03569114
  -Hartree energ DENC   =      -500.37184003
  -exchange      EXHF   =        26.41877410
  -V(xc)+E(xc)   XCENC  =       -66.91509312
  PAW double counting   =     81926.08034317   -81845.31278308
  entropy T*S    EENTRO =         0.00045960
  eigenvalues    EBANDS =       -34.82124842
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97626335 eV

  energy without entropy =      -10.97672296  energy(sigma->0) =      -10.97641655
  exchange ACFDT corr.  =        -0.00172858  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6492
    SETDIJ:  cpu time      1.2332: real time      1.2386
    TRIAL :  cpu time    155.9873: real time    157.3697
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1557: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    158.0220: real time    159.4178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5673294E-04  (-0.6422659E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0021009 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03569114
  -Hartree energ DENC   =      -500.36597866
  -exchange      EXHF   =        26.41874398
  -V(xc)+E(xc)   XCENC  =       -66.91510345
  PAW double counting   =     81925.85634193   -81845.08879136
  entropy T*S    EENTRO =         0.00049285
  eigenvalues    EBANDS =       -34.82711643
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97632009 eV

  energy without entropy =      -10.97681294  energy(sigma->0) =      -10.97648437
  exchange ACFDT corr.  =        -0.00172874  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6487
    SETDIJ:  cpu time      1.2328: real time      1.2386
    TRIAL :  cpu time    156.2248: real time    157.6080
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1568: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    158.2602: real time    159.6564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1229311E-03  (-0.3069359E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0021012 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03569114
  -Hartree energ DENC   =      -500.38020879
  -exchange      EXHF   =        26.41896980
  -V(xc)+E(xc)   XCENC  =       -66.91504226
  PAW double counting   =     81924.39078857   -81843.62321468
  entropy T*S    EENTRO =         0.00049234
  eigenvalues    EBANDS =       -34.81335280
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644302 eV

  energy without entropy =      -10.97693536  energy(sigma->0) =      -10.97660713
  exchange ACFDT corr.  =        -0.00171090  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6486
    SETDIJ:  cpu time      1.2336: real time      1.2393
    TRIAL :  cpu time    156.0955: real time    157.4719
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    158.1304: real time    159.5200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2738855E-04  (-0.1649108E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0021014 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03569114
  -Hartree energ DENC   =      -500.38401294
  -exchange      EXHF   =        26.41896944
  -V(xc)+E(xc)   XCENC  =       -66.91504040
  PAW double counting   =     81924.40865573   -81843.64108179
  entropy T*S    EENTRO =         0.00047619
  eigenvalues    EBANDS =       -34.80957708
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97647041 eV

  energy without entropy =      -10.97694660  energy(sigma->0) =      -10.97662914
  exchange ACFDT corr.  =        -0.00171123  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     45(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6495
    SETDIJ:  cpu time      1.2343: real time      1.2397
    TRIAL :  cpu time    155.7622: real time    157.1410
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1564: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time    157.7990: real time    159.1912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2613406E-04  (-0.1343201E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0021014 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03569114
  -Hartree energ DENC   =      -500.37945584
  -exchange      EXHF   =        26.41885429
  -V(xc)+E(xc)   XCENC  =       -66.91507005
  PAW double counting   =     81925.25309082   -81844.48554774
  entropy T*S    EENTRO =         0.00047731
  eigenvalues    EBANDS =       -34.81396851
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649654 eV

  energy without entropy =      -10.97697385  energy(sigma->0) =      -10.97665564
  exchange ACFDT corr.  =        -0.00171997  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     45(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6492
    SETDIJ:  cpu time      1.2361: real time      1.2420
    TRIAL :  cpu time    156.0324: real time    157.4163
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    158.0701: real time    159.4677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1146788E-04  (-0.4197517E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0021012 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03569114
  -Hartree energ DENC   =      -500.37896608
  -exchange      EXHF   =        26.41885862
  -V(xc)+E(xc)   XCENC  =       -66.91506889
  PAW double counting   =     81925.46961000   -81844.70206035
  entropy T*S    EENTRO =         0.00048494
  eigenvalues    EBANDS =       -34.81448292
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650801 eV

  energy without entropy =      -10.97699295  energy(sigma->0) =      -10.97666965
  exchange ACFDT corr.  =        -0.00171942  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     45(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6490
    SETDIJ:  cpu time      1.2365: real time      1.2420
    TRIAL :  cpu time    156.2033: real time    157.5964
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    156.3204: real time    157.7032
    CHARGE:  cpu time      0.1555: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    314.5615: real time    317.3505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5159804E-05  (-0.4916667E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0021011 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03569114
  -Hartree energ DENC   =      -500.38052338
  -exchange      EXHF   =        26.41889728
  -V(xc)+E(xc)   XCENC  =       -66.91505606
  PAW double counting   =     81925.44828041   -81844.68071609
  entropy T*S    EENTRO =         0.00048326
  eigenvalues    EBANDS =       -34.81301621
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97651317 eV

  energy without entropy =      -10.97699643  energy(sigma->0) =      -10.97667425
  exchange ACFDT corr.  =        -0.00171536  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1155


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4516       2 -70.3822       3 -70.4131       4 -70.5170
 
 
 
 E-fermi :   2.7628     XC(G=0):  -4.7911     alpha+bet : -8.1680

 Fermi energy:         2.7627856019

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3337      1.00000
      2     -10.0062      1.00000
      3      -8.0480      1.00000
      4      -5.2822      1.00000
      5      -1.9545      1.00000
      6       1.9489      1.00000
      7       4.4957     -0.00000
      8       6.5206     -0.00000
      9       6.6803     -0.00000
     10      10.8121      0.00000
     11      10.8544      0.00000
     12      15.5710      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0333      1.00000
      2      -9.7049      1.00000
      3      -7.7446      1.00000
      4      -4.9728      1.00000
      5      -1.6505      1.00000
      6       2.2507      1.00089
      7       4.7525     -0.00000
      8       6.7702     -0.00000
      9       6.9244     -0.00000
     10      10.9559      0.00000
     11      11.0693      0.00000
     12      11.9927      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0333      1.00000
      2      -9.7049      1.00000
      3      -7.7446      1.00000
      4      -4.9728      1.00000
      5      -1.6505      1.00000
      6       2.2507      1.00089
      7       4.7525     -0.00000
      8       6.7702     -0.00000
      9       6.9244     -0.00000
     10      10.9559      0.00000
     11      11.0693      0.00000
     12      11.9927      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0333      1.00000
      2      -9.7049      1.00000
      3      -7.7446      1.00000
      4      -4.9728      1.00000
      5      -1.6505      1.00000
      6       2.2507      1.00089
      7       4.7525     -0.00000
      8       6.7702     -0.00000
      9       6.9244     -0.00000
     10      10.9559      0.00000
     11      11.0693      0.00000
     12      11.9927      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1319      1.00000
      2      -8.8003      1.00000
      3      -6.8341      1.00000
      4      -4.0481      1.00000
      5      -0.7446      1.00000
      6       3.1035     -0.01830
      7       5.4883     -0.00000
      8       7.2281     -0.00000
      9       7.5755     -0.00000
     10       8.1037     -0.00000
     11       8.7761      0.00000
     12      10.4243      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1319      1.00000
      2      -8.8003      1.00000
      3      -6.8341      1.00000
      4      -4.0481      1.00000
      5      -0.7446      1.00000
      6       3.1035     -0.01830
      7       5.4883     -0.00000
      8       7.2281     -0.00000
      9       7.5755     -0.00000
     10       8.1037     -0.00000
     11       8.7761      0.00000
     12      10.4243      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1319      1.00000
      2      -8.8003      1.00000
      3      -6.8341      1.00000
      4      -4.0481      1.00000
      5      -0.7446      1.00000
      6       3.1035     -0.01830
      7       5.4883     -0.00000
      8       7.2281     -0.00000
      9       7.5755     -0.00000
     10       8.1037     -0.00000
     11       8.7761      0.00000
     12      10.4243      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6272      1.00000
      2      -7.2896      1.00000
      3      -5.3154      1.00000
      4      -2.5216      1.00000
      5       0.7162      1.00000
      6       3.2836     -0.00073
      7       4.5075     -0.00000
      8       5.0009     -0.00000
      9       6.4607     -0.00000
     10       6.9382     -0.00000
     11       8.6988      0.00000
     12       8.9548      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6272      1.00000
      2      -7.2896      1.00000
      3      -5.3154      1.00000
      4      -2.5216      1.00000
      5       0.7162      1.00000
      6       3.2836     -0.00073
      7       4.5075     -0.00000
      8       5.0009     -0.00000
      9       6.4607     -0.00000
     10       6.9381     -0.00000
     11       8.6988      0.00000
     12       8.9572      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6272      1.00000
      2      -7.2896      1.00000
      3      -5.3154      1.00000
      4      -2.5216      1.00000
      5       0.7162      1.00000
      6       3.2836     -0.00073
      7       4.5075     -0.00000
      8       5.0009     -0.00000
      9       6.4607     -0.00000
     10       6.9382     -0.00000
     11       8.6988      0.00000
     12       8.9564      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5133      1.00000
      2      -5.1684      1.00000
      3      -3.1995      1.00000
      4      -0.7567      1.00000
      5      -0.2217      1.00000
      6       1.0682      1.00000
      7       2.8582      0.14231
      8       3.0713     -0.02563
      9       5.5221     -0.00000
     10       6.4864     -0.00000
     11       8.2682      0.00000
     12       8.6816      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5133      1.00000
      2      -5.1684      1.00000
      3      -3.1995      1.00000
      4      -0.7567      1.00000
      5      -0.2217      1.00000
      6       1.0682      1.00000
      7       2.8582      0.14231
      8       3.0713     -0.02563
      9       5.5221     -0.00000
     10       6.4864     -0.00000
     11       8.2682      0.00000
     12       8.6816      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5133      1.00000
      2      -5.1684      1.00000
      3      -3.1995      1.00000
      4      -0.7567      1.00000
      5      -0.2217      1.00000
      6       1.0682      1.00000
      7       2.8582      0.14231
      8       3.0713     -0.02563
      9       5.5221     -0.00000
     10       6.4864     -0.00000
     11       8.2682      0.00000
     12       8.6816      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8038      1.00000
      2      -3.7735      1.00000
      3      -2.4948      1.00000
      4      -2.4476      1.00000
      5      -0.8088      1.00000
      6       0.0395      1.00000
      7       2.3551      1.00702
      8       2.6132      0.97570
      9       5.2583     -0.00000
     10       5.6507     -0.00000
     11       8.4116      0.00000
     12       8.9889      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8038      1.00000
      2      -3.7735      1.00000
      3      -2.4948      1.00000
      4      -2.4476      1.00000
      5      -0.8088      1.00000
      6       0.0395      1.00000
      7       2.3551      1.00702
      8       2.6132      0.97570
      9       5.2583     -0.00000
     10       5.6507     -0.00000
     11       8.4116      0.00000
     12       8.9889      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8038      1.00000
      2      -3.7735      1.00000
      3      -2.4948      1.00000
      4      -2.4476      1.00000
      5      -0.8088      1.00000
      6       0.0395      1.00000
      7       2.3551      1.00702
      8       2.6132      0.97570
      9       5.2583     -0.00000
     10       5.6507     -0.00000
     11       8.4116      0.00000
     12       8.9889      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4325      1.00000
      2      -9.1019      1.00000
      3      -7.1377      1.00000
      4      -4.3557      1.00000
      5      -1.0454      1.00000
      6       2.8295      0.23317
      7       5.2548     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9408      0.00000
     11       9.9724      0.00000
     12      10.8575      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4325      1.00000
      2      -9.1019      1.00000
      3      -7.1377      1.00000
      4      -4.3557      1.00000
      5      -1.0454      1.00000
      6       2.8295      0.23317
      7       5.2548     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9407      0.00000
     11       9.9724      0.00000
     12      10.8533      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4325      1.00000
      2      -9.1019      1.00000
      3      -7.1377      1.00000
      4      -4.3557      1.00000
      5      -1.0454      1.00000
      6       2.8295      0.23317
      7       5.2548     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9407      0.00000
     11       9.9724      0.00000
     12      10.8546      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2295      1.00000
      2      -7.8945      1.00000
      3      -5.9230      1.00000
      4      -3.1281      1.00000
      5       0.1486      1.00000
      6       3.8507     -0.00000
      7       5.6190     -0.00000
      8       6.4171     -0.00000
      9       6.9378     -0.00000
     10       8.0098     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2295      1.00000
      2      -7.8945      1.00000
      3      -5.9230      1.00000
      4      -3.1281      1.00000
      5       0.1486      1.00000
      6       3.8507     -0.00000
      7       5.6190     -0.00000
      8       6.4171     -0.00000
      9       6.9378     -0.00000
     10       8.0098     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2295      1.00000
      2      -7.8945      1.00000
      3      -5.9230      1.00000
      4      -3.1281      1.00000
      5       0.1486      1.00000
      6       3.8507     -0.00000
      7       5.6190     -0.00000
      8       6.4171     -0.00000
      9       6.9378     -0.00000
     10       8.0098     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2295      1.00000
      2      -7.8945      1.00000
      3      -5.9230      1.00000
      4      -3.1281      1.00000
      5       0.1486      1.00000
      6       3.8507     -0.00000
      7       5.6190     -0.00000
      8       6.4171     -0.00000
      9       6.9378     -0.00000
     10       8.0098     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2295      1.00000
      2      -7.8945      1.00000
      3      -5.9230      1.00000
      4      -3.1281      1.00000
      5       0.1486      1.00000
      6       3.8507     -0.00000
      7       5.6190     -0.00000
      8       6.4171     -0.00000
      9       6.9378     -0.00000
     10       8.0098     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2295      1.00000
      2      -7.8945      1.00000
      3      -5.9230      1.00000
      4      -3.1281      1.00000
      5       0.1486      1.00000
      6       3.8507     -0.00000
      7       5.6190     -0.00000
      8       6.4171     -0.00000
      9       6.9378     -0.00000
     10       8.0098     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4202      1.00000
      2      -6.0785      1.00000
      3      -4.1018      1.00000
      4      -1.3309      1.00000
      5       1.3711      1.00000
      6       2.1589      1.00008
      7       3.1372     -0.01172
      8       4.8928     -0.00000
      9       5.6071     -0.00000
     10       7.0905     -0.00000
     11       7.4579     -0.00000
     12       8.0181     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4202      1.00000
      2      -6.0785      1.00000
      3      -4.1018      1.00000
      4      -1.3309      1.00000
      5       1.3711      1.00000
      6       2.1589      1.00008
      7       3.1372     -0.01172
      8       4.8928     -0.00000
      9       5.6071     -0.00000
     10       7.0905     -0.00000
     11       7.4579     -0.00000
     12       8.0181     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4202      1.00000
      2      -6.0785      1.00000
      3      -4.1018      1.00000
      4      -1.3309      1.00000
      5       1.3711      1.00000
      6       2.1589      1.00008
      7       3.1372     -0.01172
      8       4.8928     -0.00000
      9       5.6071     -0.00000
     10       7.0905     -0.00000
     11       7.4579     -0.00000
     12       8.0181     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4202      1.00000
      2      -6.0785      1.00000
      3      -4.1018      1.00000
      4      -1.3309      1.00000
      5       1.3711      1.00000
      6       2.1589      1.00008
      7       3.1372     -0.01172
      8       4.8928     -0.00000
      9       5.6071     -0.00000
     10       7.0905     -0.00000
     11       7.4579     -0.00000
     12       8.0181     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4202      1.00000
      2      -6.0785      1.00000
      3      -4.1018      1.00000
      4      -1.3309      1.00000
      5       1.3711      1.00000
      6       2.1589      1.00008
      7       3.1372     -0.01172
      8       4.8928     -0.00000
      9       5.6071     -0.00000
     10       7.0905     -0.00000
     11       7.4579     -0.00000
     12       8.0181     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4202      1.00000
      2      -6.0785      1.00000
      3      -4.1018      1.00000
      4      -1.3309      1.00000
      5       1.3711      1.00000
      6       2.1589      1.00008
      7       3.1372     -0.01172
      8       4.8928     -0.00000
      9       5.6071     -0.00000
     10       7.0905     -0.00000
     11       7.4579     -0.00000
     12       8.0181     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9985      1.00000
      2      -3.6566      1.00000
      3      -1.9894      1.00000
      4      -1.7592      1.00000
      5      -0.6204      1.00000
      6       1.0833      1.00000
      7       1.7254      1.00000
      8       4.1084     -0.00000
      9       4.3468     -0.00000
     10       6.5885     -0.00000
     11       7.0440     -0.00000
     12       7.8123     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9985      1.00000
      2      -3.6566      1.00000
      3      -1.9894      1.00000
      4      -1.7592      1.00000
      5      -0.6204      1.00000
      6       1.0833      1.00000
      7       1.7254      1.00000
      8       4.1084     -0.00000
      9       4.3468     -0.00000
     10       6.5885     -0.00000
     11       7.0440     -0.00000
     12       7.8123     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9985      1.00000
      2      -3.6566      1.00000
      3      -1.9894      1.00000
      4      -1.7592      1.00000
      5      -0.6204      1.00000
      6       1.0833      1.00000
      7       1.7254      1.00000
      8       4.1084     -0.00000
      9       4.3468     -0.00000
     10       6.5885     -0.00000
     11       7.0440     -0.00000
     12       7.8123     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9985      1.00000
      2      -3.6566      1.00000
      3      -1.9894      1.00000
      4      -1.7592      1.00000
      5      -0.6204      1.00000
      6       1.0833      1.00000
      7       1.7254      1.00000
      8       4.1084     -0.00000
      9       4.3468     -0.00000
     10       6.5885     -0.00000
     11       7.0440     -0.00000
     12       7.8123     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9985      1.00000
      2      -3.6566      1.00000
      3      -1.9894      1.00000
      4      -1.7592      1.00000
      5      -0.6204      1.00000
      6       1.0833      1.00000
      7       1.7254      1.00000
      8       4.1084     -0.00000
      9       4.3468     -0.00000
     10       6.5885     -0.00000
     11       7.0440     -0.00000
     12       7.8123     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9985      1.00000
      2      -3.6566      1.00000
      3      -1.9894      1.00000
      4      -1.7592      1.00000
      5      -0.6204      1.00000
      6       1.0833      1.00000
      7       1.7254      1.00000
      8       4.1084     -0.00000
      9       4.3468     -0.00000
     10       6.5885     -0.00000
     11       7.0440     -0.00000
     12       7.8123     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7221      1.00000
      2      -6.3819      1.00000
      3      -4.4045      1.00000
      4      -1.6145      1.00000
      5       1.5656      1.00000
      6       4.0109     -0.00000
      7       4.2680     -0.00000
      8       5.2882     -0.00000
      9       5.5127     -0.00000
     10       5.9854     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7221      1.00000
      2      -6.3819      1.00000
      3      -4.4045      1.00000
      4      -1.6145      1.00000
      5       1.5656      1.00000
      6       4.0109     -0.00000
      7       4.2680     -0.00000
      8       5.2882     -0.00000
      9       5.5127     -0.00000
     10       5.9854     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7221      1.00000
      2      -6.3819      1.00000
      3      -4.4045      1.00000
      4      -1.6145      1.00000
      5       1.5656      1.00000
      6       4.0109     -0.00000
      7       4.2680     -0.00000
      8       5.2882     -0.00000
      9       5.5127     -0.00000
     10       5.9854     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6037      1.00000
      2      -4.2611      1.00000
      3      -2.2987      1.00000
      4       0.1120      1.00000
      5       0.6610      1.00000
      6       1.9023      1.00000
      7       3.1705     -0.00717
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8304     -0.00000
     11       6.3497     -0.00000
     12       6.8974     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6037      1.00000
      2      -4.2611      1.00000
      3      -2.2987      1.00000
      4       0.1120      1.00000
      5       0.6610      1.00000
      6       1.9023      1.00000
      7       3.1705     -0.00717
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8304     -0.00000
     11       6.3497     -0.00000
     12       6.8974     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6037      1.00000
      2      -4.2611      1.00000
      3      -2.2987      1.00000
      4       0.1120      1.00000
      5       0.6610      1.00000
      6       1.9023      1.00000
      7       3.1705     -0.00717
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8304     -0.00000
     11       6.3497     -0.00000
     12       6.8974     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6037      1.00000
      2      -4.2611      1.00000
      3      -2.2987      1.00000
      4       0.1120      1.00000
      5       0.6610      1.00000
      6       1.9023      1.00000
      7       3.1705     -0.00717
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8304     -0.00000
     11       6.3497     -0.00000
     12       6.8974     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6037      1.00000
      2      -4.2611      1.00000
      3      -2.2987      1.00000
      4       0.1120      1.00000
      5       0.6610      1.00000
      6       1.9023      1.00000
      7       3.1705     -0.00717
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8304     -0.00000
     11       6.3497     -0.00000
     12       6.8974     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6037      1.00000
      2      -4.2611      1.00000
      3      -2.2987      1.00000
      4       0.1120      1.00000
      5       0.6610      1.00000
      6       1.9023      1.00000
      7       3.1705     -0.00717
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8304     -0.00000
     11       6.3497     -0.00000
     12       6.8974     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8985      1.00000
      2      -2.8598      1.00000
      3      -1.5948      1.00000
      4      -1.5619      1.00000
      5       0.0509      1.00000
      6       0.9183      1.00000
      7       2.7106      0.71894
      8       2.9709     -0.02915
      9       3.8371     -0.00000
     10       4.7708     -0.00000
     11       6.1536     -0.00000
     12       6.4671     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8985      1.00000
      2      -2.8598      1.00000
      3      -1.5948      1.00000
      4      -1.5619      1.00000
      5       0.0509      1.00000
      6       0.9183      1.00000
      7       2.7106      0.71895
      8       2.9709     -0.02915
      9       3.8371     -0.00000
     10       4.7708     -0.00000
     11       6.1536     -0.00000
     12       6.4671     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8985      1.00000
      2      -2.8598      1.00000
      3      -1.5948      1.00000
      4      -1.5619      1.00000
      5       0.0509      1.00000
      6       0.9183      1.00000
      7       2.7106      0.71895
      8       2.9709     -0.02915
      9       3.8371     -0.00000
     10       4.7708     -0.00000
     11       6.1536     -0.00000
     12       6.4671     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1787      1.00000
      2      -1.8579      1.00000
      3      -0.2169      1.00000
      4      -0.1801      1.00000
      5      -0.0639      1.00000
      6       0.9773      1.00000
      7       1.2735      1.00000
      8       2.4497      1.02476
      9       3.6627     -0.00000
     10       3.8165     -0.00000
     11       5.9473     -0.00000
     12       6.1235     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1787      1.00000
      2      -1.8579      1.00000
      3      -0.2169      1.00000
      4      -0.1801      1.00000
      5      -0.0639      1.00000
      6       0.9773      1.00000
      7       1.2735      1.00000
      8       2.4497      1.02477
      9       3.6627     -0.00000
     10       3.8165     -0.00000
     11       5.9473     -0.00000
     12       6.0844     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1787      1.00000
      2      -1.8579      1.00000
      3      -0.2169      1.00000
      4      -0.1801      1.00000
      5      -0.0639      1.00000
      6       0.9773      1.00000
      7       1.2735      1.00000
      8       2.4497      1.02477
      9       3.6627     -0.00000
     10       3.8165     -0.00000
     11       5.9473     -0.00000
     12       6.1228     -0.00000
 Fermi energy:         2.7627856019

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3337      1.00000
      2     -10.0062      1.00000
      3      -8.0480      1.00000
      4      -5.2822      1.00000
      5      -1.9545      1.00000
      6       1.9489      1.00000
      7       4.4957     -0.00000
      8       6.5206     -0.00000
      9       6.6803     -0.00000
     10      10.8121      0.00000
     11      10.8544      0.00000
     12      15.5966      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0333      1.00000
      2      -9.7049      1.00000
      3      -7.7446      1.00000
      4      -4.9728      1.00000
      5      -1.6505      1.00000
      6       2.2507      1.00089
      7       4.7525     -0.00000
      8       6.7702     -0.00000
      9       6.9244     -0.00000
     10      10.9559      0.00000
     11      11.0693      0.00000
     12      11.9927      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0333      1.00000
      2      -9.7049      1.00000
      3      -7.7446      1.00000
      4      -4.9728      1.00000
      5      -1.6505      1.00000
      6       2.2507      1.00089
      7       4.7525     -0.00000
      8       6.7702     -0.00000
      9       6.9244     -0.00000
     10      10.9559      0.00000
     11      11.0693      0.00000
     12      11.9927      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0333      1.00000
      2      -9.7049      1.00000
      3      -7.7446      1.00000
      4      -4.9728      1.00000
      5      -1.6505      1.00000
      6       2.2507      1.00089
      7       4.7525     -0.00000
      8       6.7702     -0.00000
      9       6.9244     -0.00000
     10      10.9559      0.00000
     11      11.0693      0.00000
     12      11.9927      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1319      1.00000
      2      -8.8003      1.00000
      3      -6.8341      1.00000
      4      -4.0481      1.00000
      5      -0.7446      1.00000
      6       3.1035     -0.01830
      7       5.4883     -0.00000
      8       7.2281     -0.00000
      9       7.5755     -0.00000
     10       8.1037     -0.00000
     11       8.7761      0.00000
     12      10.4243      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1319      1.00000
      2      -8.8003      1.00000
      3      -6.8341      1.00000
      4      -4.0481      1.00000
      5      -0.7446      1.00000
      6       3.1035     -0.01830
      7       5.4883     -0.00000
      8       7.2281     -0.00000
      9       7.5755     -0.00000
     10       8.1037     -0.00000
     11       8.7761      0.00000
     12      10.4243      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1319      1.00000
      2      -8.8003      1.00000
      3      -6.8341      1.00000
      4      -4.0481      1.00000
      5      -0.7446      1.00000
      6       3.1035     -0.01830
      7       5.4883     -0.00000
      8       7.2281     -0.00000
      9       7.5755     -0.00000
     10       8.1037     -0.00000
     11       8.7761      0.00000
     12      10.4243      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6272      1.00000
      2      -7.2896      1.00000
      3      -5.3154      1.00000
      4      -2.5216      1.00000
      5       0.7162      1.00000
      6       3.2836     -0.00073
      7       4.5075     -0.00000
      8       5.0009     -0.00000
      9       6.4607     -0.00000
     10       6.9382     -0.00000
     11       8.6988      0.00000
     12       9.0083      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6272      1.00000
      2      -7.2896      1.00000
      3      -5.3154      1.00000
      4      -2.5216      1.00000
      5       0.7162      1.00000
      6       3.2836     -0.00073
      7       4.5075     -0.00000
      8       5.0009     -0.00000
      9       6.4607     -0.00000
     10       6.9381     -0.00000
     11       8.6988      0.00000
     12       9.0062      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6272      1.00000
      2      -7.2896      1.00000
      3      -5.3154      1.00000
      4      -2.5216      1.00000
      5       0.7162      1.00000
      6       3.2836     -0.00073
      7       4.5075     -0.00000
      8       5.0009     -0.00000
      9       6.4607     -0.00000
     10       6.9381     -0.00000
     11       8.6988      0.00000
     12       8.9831      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5133      1.00000
      2      -5.1684      1.00000
      3      -3.1995      1.00000
      4      -0.7567      1.00000
      5      -0.2217      1.00000
      6       1.0682      1.00000
      7       2.8582      0.14231
      8       3.0713     -0.02563
      9       5.5221     -0.00000
     10       6.4864     -0.00000
     11       8.2682      0.00000
     12       8.6816      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5133      1.00000
      2      -5.1684      1.00000
      3      -3.1995      1.00000
      4      -0.7567      1.00000
      5      -0.2217      1.00000
      6       1.0682      1.00000
      7       2.8582      0.14231
      8       3.0713     -0.02563
      9       5.5221     -0.00000
     10       6.4864     -0.00000
     11       8.2682      0.00000
     12       8.6816      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5133      1.00000
      2      -5.1684      1.00000
      3      -3.1995      1.00000
      4      -0.7567      1.00000
      5      -0.2217      1.00000
      6       1.0682      1.00000
      7       2.8582      0.14231
      8       3.0713     -0.02563
      9       5.5221     -0.00000
     10       6.4864     -0.00000
     11       8.2682      0.00000
     12       8.6816      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8038      1.00000
      2      -3.7735      1.00000
      3      -2.4948      1.00000
      4      -2.4476      1.00000
      5      -0.8088      1.00000
      6       0.0395      1.00000
      7       2.3551      1.00702
      8       2.6132      0.97570
      9       5.2583     -0.00000
     10       5.6507     -0.00000
     11       8.4116      0.00000
     12       8.9889      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8038      1.00000
      2      -3.7735      1.00000
      3      -2.4948      1.00000
      4      -2.4476      1.00000
      5      -0.8088      1.00000
      6       0.0395      1.00000
      7       2.3551      1.00702
      8       2.6132      0.97570
      9       5.2583     -0.00000
     10       5.6507     -0.00000
     11       8.4116      0.00000
     12       8.9889      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8038      1.00000
      2      -3.7735      1.00000
      3      -2.4948      1.00000
      4      -2.4476      1.00000
      5      -0.8088      1.00000
      6       0.0395      1.00000
      7       2.3551      1.00702
      8       2.6132      0.97570
      9       5.2583     -0.00000
     10       5.6507     -0.00000
     11       8.4116      0.00000
     12       8.9889      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4325      1.00000
      2      -9.1019      1.00000
      3      -7.1377      1.00000
      4      -4.3557      1.00000
      5      -1.0454      1.00000
      6       2.8295      0.23317
      7       5.2548     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9407      0.00000
     11       9.9724      0.00000
     12      10.8494      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4325      1.00000
      2      -9.1019      1.00000
      3      -7.1377      1.00000
      4      -4.3557      1.00000
      5      -1.0454      1.00000
      6       2.8295      0.23318
      7       5.2548     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9407      0.00000
     11       9.9724      0.00000
     12      10.8457      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4325      1.00000
      2      -9.1019      1.00000
      3      -7.1377      1.00000
      4      -4.3557      1.00000
      5      -1.0454      1.00000
      6       2.8295      0.23317
      7       5.2548     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9407      0.00000
     11       9.9724      0.00000
     12      10.8477      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2295      1.00000
      2      -7.8945      1.00000
      3      -5.9230      1.00000
      4      -3.1281      1.00000
      5       0.1486      1.00000
      6       3.8507     -0.00000
      7       5.6190     -0.00000
      8       6.4171     -0.00000
      9       6.9378     -0.00000
     10       8.0098     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2295      1.00000
      2      -7.8945      1.00000
      3      -5.9230      1.00000
      4      -3.1281      1.00000
      5       0.1486      1.00000
      6       3.8507     -0.00000
      7       5.6190     -0.00000
      8       6.4171     -0.00000
      9       6.9378     -0.00000
     10       8.0098     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2295      1.00000
      2      -7.8945      1.00000
      3      -5.9230      1.00000
      4      -3.1281      1.00000
      5       0.1486      1.00000
      6       3.8507     -0.00000
      7       5.6190     -0.00000
      8       6.4171     -0.00000
      9       6.9378     -0.00000
     10       8.0098     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2295      1.00000
      2      -7.8945      1.00000
      3      -5.9230      1.00000
      4      -3.1281      1.00000
      5       0.1486      1.00000
      6       3.8507     -0.00000
      7       5.6190     -0.00000
      8       6.4171     -0.00000
      9       6.9378     -0.00000
     10       8.0098     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2295      1.00000
      2      -7.8945      1.00000
      3      -5.9230      1.00000
      4      -3.1281      1.00000
      5       0.1486      1.00000
      6       3.8507     -0.00000
      7       5.6190     -0.00000
      8       6.4171     -0.00000
      9       6.9378     -0.00000
     10       8.0098     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2295      1.00000
      2      -7.8945      1.00000
      3      -5.9230      1.00000
      4      -3.1281      1.00000
      5       0.1486      1.00000
      6       3.8507     -0.00000
      7       5.6190     -0.00000
      8       6.4171     -0.00000
      9       6.9378     -0.00000
     10       8.0098     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4202      1.00000
      2      -6.0785      1.00000
      3      -4.1018      1.00000
      4      -1.3309      1.00000
      5       1.3711      1.00000
      6       2.1589      1.00008
      7       3.1372     -0.01172
      8       4.8928     -0.00000
      9       5.6071     -0.00000
     10       7.0905     -0.00000
     11       7.4579     -0.00000
     12       8.0181     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4202      1.00000
      2      -6.0785      1.00000
      3      -4.1018      1.00000
      4      -1.3309      1.00000
      5       1.3711      1.00000
      6       2.1589      1.00008
      7       3.1372     -0.01172
      8       4.8928     -0.00000
      9       5.6071     -0.00000
     10       7.0905     -0.00000
     11       7.4579     -0.00000
     12       8.0181     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4202      1.00000
      2      -6.0785      1.00000
      3      -4.1018      1.00000
      4      -1.3309      1.00000
      5       1.3711      1.00000
      6       2.1589      1.00008
      7       3.1372     -0.01172
      8       4.8928     -0.00000
      9       5.6071     -0.00000
     10       7.0905     -0.00000
     11       7.4579     -0.00000
     12       8.0181     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4202      1.00000
      2      -6.0785      1.00000
      3      -4.1018      1.00000
      4      -1.3309      1.00000
      5       1.3711      1.00000
      6       2.1589      1.00008
      7       3.1372     -0.01172
      8       4.8928     -0.00000
      9       5.6071     -0.00000
     10       7.0905     -0.00000
     11       7.4579     -0.00000
     12       8.0181     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4202      1.00000
      2      -6.0785      1.00000
      3      -4.1018      1.00000
      4      -1.3309      1.00000
      5       1.3711      1.00000
      6       2.1589      1.00008
      7       3.1372     -0.01172
      8       4.8928     -0.00000
      9       5.6071     -0.00000
     10       7.0905     -0.00000
     11       7.4579     -0.00000
     12       8.0181     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4202      1.00000
      2      -6.0785      1.00000
      3      -4.1018      1.00000
      4      -1.3309      1.00000
      5       1.3711      1.00000
      6       2.1589      1.00008
      7       3.1372     -0.01172
      8       4.8928     -0.00000
      9       5.6071     -0.00000
     10       7.0905     -0.00000
     11       7.4579     -0.00000
     12       8.0181     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9985      1.00000
      2      -3.6566      1.00000
      3      -1.9894      1.00000
      4      -1.7592      1.00000
      5      -0.6204      1.00000
      6       1.0833      1.00000
      7       1.7254      1.00000
      8       4.1084     -0.00000
      9       4.3468     -0.00000
     10       6.5885     -0.00000
     11       7.0440     -0.00000
     12       7.8123     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9985      1.00000
      2      -3.6566      1.00000
      3      -1.9894      1.00000
      4      -1.7592      1.00000
      5      -0.6204      1.00000
      6       1.0833      1.00000
      7       1.7254      1.00000
      8       4.1084     -0.00000
      9       4.3468     -0.00000
     10       6.5885     -0.00000
     11       7.0440     -0.00000
     12       7.8123     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9985      1.00000
      2      -3.6566      1.00000
      3      -1.9894      1.00000
      4      -1.7592      1.00000
      5      -0.6204      1.00000
      6       1.0833      1.00000
      7       1.7254      1.00000
      8       4.1084     -0.00000
      9       4.3468     -0.00000
     10       6.5885     -0.00000
     11       7.0440     -0.00000
     12       7.8123     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9985      1.00000
      2      -3.6566      1.00000
      3      -1.9894      1.00000
      4      -1.7592      1.00000
      5      -0.6204      1.00000
      6       1.0833      1.00000
      7       1.7254      1.00000
      8       4.1084     -0.00000
      9       4.3468     -0.00000
     10       6.5885     -0.00000
     11       7.0440     -0.00000
     12       7.8123     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9985      1.00000
      2      -3.6566      1.00000
      3      -1.9894      1.00000
      4      -1.7592      1.00000
      5      -0.6204      1.00000
      6       1.0833      1.00000
      7       1.7254      1.00000
      8       4.1084     -0.00000
      9       4.3468     -0.00000
     10       6.5885     -0.00000
     11       7.0440     -0.00000
     12       7.8123     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9985      1.00000
      2      -3.6566      1.00000
      3      -1.9894      1.00000
      4      -1.7592      1.00000
      5      -0.6204      1.00000
      6       1.0833      1.00000
      7       1.7254      1.00000
      8       4.1084     -0.00000
      9       4.3468     -0.00000
     10       6.5885     -0.00000
     11       7.0440     -0.00000
     12       7.8123     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7221      1.00000
      2      -6.3819      1.00000
      3      -4.4045      1.00000
      4      -1.6145      1.00000
      5       1.5656      1.00000
      6       4.0109     -0.00000
      7       4.2680     -0.00000
      8       5.2882     -0.00000
      9       5.5127     -0.00000
     10       5.9854     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7221      1.00000
      2      -6.3819      1.00000
      3      -4.4045      1.00000
      4      -1.6145      1.00000
      5       1.5656      1.00000
      6       4.0109     -0.00000
      7       4.2680     -0.00000
      8       5.2882     -0.00000
      9       5.5127     -0.00000
     10       5.9854     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7221      1.00000
      2      -6.3819      1.00000
      3      -4.4045      1.00000
      4      -1.6145      1.00000
      5       1.5656      1.00000
      6       4.0109     -0.00000
      7       4.2680     -0.00000
      8       5.2882     -0.00000
      9       5.5127     -0.00000
     10       5.9854     -0.00000
     11       7.0953     -0.00000
     12       7.3950     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6037      1.00000
      2      -4.2611      1.00000
      3      -2.2987      1.00000
      4       0.1120      1.00000
      5       0.6610      1.00000
      6       1.9023      1.00000
      7       3.1705     -0.00717
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8304     -0.00000
     11       6.3497     -0.00000
     12       6.8974     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6037      1.00000
      2      -4.2611      1.00000
      3      -2.2987      1.00000
      4       0.1120      1.00000
      5       0.6610      1.00000
      6       1.9023      1.00000
      7       3.1705     -0.00717
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8304     -0.00000
     11       6.3497     -0.00000
     12       6.8974     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6037      1.00000
      2      -4.2611      1.00000
      3      -2.2987      1.00000
      4       0.1120      1.00000
      5       0.6610      1.00000
      6       1.9023      1.00000
      7       3.1705     -0.00717
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8304     -0.00000
     11       6.3497     -0.00000
     12       6.8974     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6037      1.00000
      2      -4.2611      1.00000
      3      -2.2987      1.00000
      4       0.1120      1.00000
      5       0.6610      1.00000
      6       1.9023      1.00000
      7       3.1705     -0.00717
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8304     -0.00000
     11       6.3497     -0.00000
     12       6.8974     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6037      1.00000
      2      -4.2611      1.00000
      3      -2.2987      1.00000
      4       0.1120      1.00000
      5       0.6610      1.00000
      6       1.9023      1.00000
      7       3.1705     -0.00717
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8304     -0.00000
     11       6.3497     -0.00000
     12       6.8974     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6037      1.00000
      2      -4.2611      1.00000
      3      -2.2987      1.00000
      4       0.1120      1.00000
      5       0.6610      1.00000
      6       1.9023      1.00000
      7       3.1705     -0.00717
      8       3.6682     -0.00000
      9       4.0111     -0.00000
     10       4.8304     -0.00000
     11       6.3497     -0.00000
     12       6.8974     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8985      1.00000
      2      -2.8598      1.00000
      3      -1.5948      1.00000
      4      -1.5619      1.00000
      5       0.0509      1.00000
      6       0.9183      1.00000
      7       2.7106      0.71894
      8       2.9709     -0.02915
      9       3.8371     -0.00000
     10       4.7708     -0.00000
     11       6.1536     -0.00000
     12       6.4671     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8985      1.00000
      2      -2.8598      1.00000
      3      -1.5948      1.00000
      4      -1.5619      1.00000
      5       0.0509      1.00000
      6       0.9183      1.00000
      7       2.7106      0.71895
      8       2.9709     -0.02915
      9       3.8371     -0.00000
     10       4.7708     -0.00000
     11       6.1536     -0.00000
     12       6.4671     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8985      1.00000
      2      -2.8598      1.00000
      3      -1.5948      1.00000
      4      -1.5619      1.00000
      5       0.0509      1.00000
      6       0.9183      1.00000
      7       2.7106      0.71894
      8       2.9709     -0.02915
      9       3.8372     -0.00000
     10       4.7708     -0.00000
     11       6.1536     -0.00000
     12       6.4671     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1787      1.00000
      2      -1.8579      1.00000
      3      -0.2169      1.00000
      4      -0.1801      1.00000
      5      -0.0639      1.00000
      6       0.9773      1.00000
      7       1.2735      1.00000
      8       2.4497      1.02476
      9       3.6627     -0.00000
     10       3.8165     -0.00000
     11       5.9473     -0.00000
     12       6.1389     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1787      1.00000
      2      -1.8579      1.00000
      3      -0.2169      1.00000
      4      -0.1801      1.00000
      5      -0.0639      1.00000
      6       0.9773      1.00000
      7       1.2735      1.00000
      8       2.4497      1.02476
      9       3.6627     -0.00000
     10       3.8165     -0.00000
     11       5.9473     -0.00000
     12       6.1502     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1787      1.00000
      2      -1.8579      1.00000
      3      -0.2169      1.00000
      4      -0.1801      1.00000
      5      -0.0639      1.00000
      6       0.9773      1.00000
      7       1.2735      1.00000
      8       2.4497      1.02476
      9       3.6627     -0.00000
     10       3.8165     -0.00000
     11       5.9473     -0.00000
     12       6.1583     -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
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.803  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880   0.000   0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.471   0.000   0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.404 -62.171  -0.000  -0.125  -0.000   0.000  -0.014   0.000
-62.171  33.205   0.000   0.058   0.000  -0.000   0.009  -0.000
 -0.000   0.000   2.099   0.000   0.000  -0.326  -0.000   0.000
 -0.125   0.058   0.000   1.662  -0.000  -0.000  -0.255   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
 -0.014   0.009  -0.000  -0.255   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      0.0014: real time      0.0014
    FORHF :  cpu time    114.8320: real time    115.7379
    FORNL :  cpu time      0.3438: real time      0.3494
    FORCOR:  cpu time      1.8843: real time      1.8957
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.390E-06 -.127E-05 0.155E+03   0.413E-13 0.249E-13 -.154E+03   -.187E-06 0.610E-06 -.113E+01
   -.925E-05 0.137E-05 0.508E+02   -.128E-12 -.773E-13 -.512E+02   0.926E-05 -.792E-06 0.532E+00
   -.485E-05 0.326E-05 -.526E+02   0.124E-12 0.852E-13 0.528E+02   0.626E-05 -.323E-05 -.245E+00
   0.561E-05 -.325E-06 -.153E+03   -.369E-13 -.281E-13 0.153E+03   -.586E-05 -.175E-06 0.829E+00
 -----------------------------------------------------------------------------------------------
   -.813E-05 0.384E-05 -.182E-01   0.721E-15 0.484E-14 0.000E+00   0.947E-05 -.358E-05 -.885E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.158106
      1.42873      0.82488      2.33311         0.000000      0.000001      0.149037
      2.85746      1.64976      4.65991         0.000001      0.000000     -0.007518
      0.00000      0.00000      7.05718        -0.000001     -0.000001      0.016587
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000000     -0.026758


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97651317 eV

  energy  without entropy=      -10.97699643  energy(sigma->0) =      -10.97667425
 
 d Force = 0.2048615E-05[ 0.202E-05, 0.208E-05]  d Energy = 0.1140797E-05 0.908E-06
 d Force = 0.4569432E-01[ 0.457E-01, 0.457E-01]  d Ewald  = 0.4569432E-01-0.330E-11


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


    POTLOK:  cpu time      1.8809: real time      1.8924


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.160E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0052
 eigenvalue spectrum of G is  0.0052


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


    WAVPRE:  cpu time      0.0055: real time      0.0425
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0345: real time      0.0347
    POTLOK:  cpu time      1.8794: real time      1.8919
    EDDIAG:  cpu time    156.1487: real time    157.5269
    CHARGE:  cpu time      0.1555: real time      0.1570
 writing wavefunctions
     LOOP+:  cpu time   1698.9762: real time   1714.1234


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6449: real time      0.6505
    SETDIJ:  cpu time      1.2366: real time      1.2424
    TRIAL :  cpu time    156.2775: real time    157.6617
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1551: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    158.3209: real time    159.7190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8509155E-03  (-0.2661295E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0021011 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03951706
  -Hartree energ DENC   =      -500.37274366
  -exchange      EXHF   =        26.41865153
  -V(xc)+E(xc)   XCENC  =       -66.91511515
  PAW double counting   =     81926.90007479   -81846.13252335
  entropy T*S    EENTRO =         0.00050515
  eigenvalues    EBANDS =       -34.82339502
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97565709 eV

  energy without entropy =      -10.97616225  energy(sigma->0) =      -10.97582548
  exchange ACFDT corr.  =        -0.00173803  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2377: real time      1.2434
    TRIAL :  cpu time    156.0817: real time    157.4591
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1560: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    158.1218: real time    159.5120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5923154E-03  (-0.6229398E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0021009 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03951706
  -Hartree energ DENC   =      -500.39368986
  -exchange      EXHF   =        26.41907377
  -V(xc)+E(xc)   XCENC  =       -66.91500463
  PAW double counting   =     81924.92683836   -81844.15927625
  entropy T*S    EENTRO =         0.00050156
  eigenvalues    EBANDS =       -34.80364616
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97624941 eV

  energy without entropy =      -10.97675097  energy(sigma->0) =      -10.97641659
  exchange ACFDT corr.  =        -0.00170478  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6498
    SETDIJ:  cpu time      1.2351: real time      1.2409
    TRIAL :  cpu time    155.6729: real time    157.0550
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1556: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    157.7100: real time    159.1055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5742915E-04  (-0.6859095E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0021013 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03951706
  -Hartree energ DENC   =      -500.39005951
  -exchange      EXHF   =        26.41903392
  -V(xc)+E(xc)   XCENC  =       -66.91501808
  PAW double counting   =     81925.30568276   -81844.53812153
  entropy T*S    EENTRO =         0.00046816
  eigenvalues    EBANDS =       -34.80727616
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97630684 eV

  energy without entropy =      -10.97677499  energy(sigma->0) =      -10.97646289
  exchange ACFDT corr.  =        -0.00170668  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6494
    SETDIJ:  cpu time      1.2364: real time      1.2424
    TRIAL :  cpu time    155.7249: real time    157.1103
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.7640: real time    159.1625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1313268E-03  (-0.3182759E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0021012 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03951706
  -Hartree energ DENC   =      -500.37703155
  -exchange      EXHF   =        26.41878878
  -V(xc)+E(xc)   XCENC  =       -66.91508452
  PAW double counting   =     81926.64967989   -81845.88213722
  entropy T*S    EENTRO =         0.00047122
  eigenvalues    EBANDS =       -34.82007191
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97643816 eV

  energy without entropy =      -10.97690939  energy(sigma->0) =      -10.97659524
  exchange ACFDT corr.  =        -0.00172464  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6495
    SETDIJ:  cpu time      1.2369: real time      1.2426
    TRIAL :  cpu time    156.4100: real time    157.7983
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1560: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    158.4491: real time    159.8504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2848926E-04  (-0.1762557E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0021008 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03951706
  -Hartree energ DENC   =      -500.37919833
  -exchange      EXHF   =        26.41881463
  -V(xc)+E(xc)   XCENC  =       -66.91507752
  PAW double counting   =     81926.62804541   -81845.86050563
  entropy T*S    EENTRO =         0.00048881
  eigenvalues    EBANDS =       -34.81796665
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646665 eV

  energy without entropy =      -10.97695546  energy(sigma->0) =      -10.97662959
  exchange ACFDT corr.  =        -0.00172298  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     46(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6492
    SETDIJ:  cpu time      1.2372: real time      1.2427
    TRIAL :  cpu time    156.6142: real time    158.0106
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1560: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    158.6534: real time    160.0627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2875707E-04  (-0.1313936E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0021008 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03951706
  -Hartree energ DENC   =      -500.38646326
  -exchange      EXHF   =        26.41894416
  -V(xc)+E(xc)   XCENC  =       -66.91504347
  PAW double counting   =     81926.01005475   -81845.24249207
  entropy T*S    EENTRO =         0.00048695
  eigenvalues    EBANDS =       -34.81093454
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649541 eV

  energy without entropy =      -10.97698236  energy(sigma->0) =      -10.97665773
  exchange ACFDT corr.  =        -0.00171350  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     46(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6496
    SETDIJ:  cpu time      1.2362: real time      1.2418
    TRIAL :  cpu time    155.8815: real time    157.2596
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1553: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    157.9196: real time    159.3105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1133798E-04  (-0.4542609E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0021009 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03951706
  -Hartree energ DENC   =      -500.38567437
  -exchange      EXHF   =        26.41893542
  -V(xc)+E(xc)   XCENC  =       -66.91504580
  PAW double counting   =     81926.15108789   -81845.38352867
  entropy T*S    EENTRO =         0.00047785
  eigenvalues    EBANDS =       -34.81171837
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650675 eV

  energy without entropy =      -10.97698459  energy(sigma->0) =      -10.97666603
  exchange ACFDT corr.  =        -0.00171449  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     46(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6490
    SETDIJ:  cpu time      1.2370: real time      1.2425
    TRIAL :  cpu time    156.0336: real time    157.4179
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    155.9183: real time    157.2859
    CHARGE:  cpu time      0.1563: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    313.9915: real time    316.7564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6019662E-05  (-0.4837772E-05)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0021008 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.03951706
  -Hartree energ DENC   =      -500.38184004
  -exchange      EXHF   =        26.41888206
  -V(xc)+E(xc)   XCENC  =       -66.91506219
  PAW double counting   =     81926.58870772   -81845.82115866
  entropy T*S    EENTRO =         0.00047897
  eigenvalues    EBANDS =       -34.81546036
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97651277 eV

  energy without entropy =      -10.97699174  energy(sigma->0) =      -10.97667242
  exchange ACFDT corr.  =        -0.00171938  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0793


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4868       2 -70.3989       3 -70.3969       4 -70.4821
 
 
 
 E-fermi :   2.7628     XC(G=0):  -4.7911     alpha+bet : -8.1680

 Fermi energy:         2.7627700467

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3359      1.00000
      2     -10.0050      1.00000
      3      -8.0470      1.00000
      4      -5.2828      1.00000
      5      -1.9548      1.00000
      6       1.9494      1.00000
      7       4.4956     -0.00000
      8       6.5207     -0.00000
      9       6.6803     -0.00000
     10      10.8117      0.00000
     11      10.8548      0.00000
     12      15.5682      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0356      1.00000
      2      -9.7037      1.00000
      3      -7.7436      1.00000
      4      -4.9733      1.00000
      5      -1.6507      1.00000
      6       2.2513      1.00089
      7       4.7523     -0.00000
      8       6.7703     -0.00000
      9       6.9243     -0.00000
     10      10.9556      0.00000
     11      11.0694      0.00000
     12      11.9906      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0356      1.00000
      2      -9.7037      1.00000
      3      -7.7436      1.00000
      4      -4.9733      1.00000
      5      -1.6507      1.00000
      6       2.2513      1.00089
      7       4.7523     -0.00000
      8       6.7703     -0.00000
      9       6.9243     -0.00000
     10      10.9556      0.00000
     11      11.0694      0.00000
     12      11.9906      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0356      1.00000
      2      -9.7037      1.00000
      3      -7.7436      1.00000
      4      -4.9733      1.00000
      5      -1.6507      1.00000
      6       2.2513      1.00089
      7       4.7523     -0.00000
      8       6.7703     -0.00000
      9       6.9243     -0.00000
     10      10.9556      0.00000
     11      11.0694      0.00000
     12      11.9906      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1342      1.00000
      2      -8.7991      1.00000
      3      -6.8331      1.00000
      4      -4.0486      1.00000
      5      -0.7448      1.00000
      6       3.1041     -0.01832
      7       5.4881     -0.00000
      8       7.2272     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4254      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1342      1.00000
      2      -8.7991      1.00000
      3      -6.8331      1.00000
      4      -4.0486      1.00000
      5      -0.7448      1.00000
      6       3.1041     -0.01832
      7       5.4881     -0.00000
      8       7.2272     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4254      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1342      1.00000
      2      -8.7991      1.00000
      3      -6.8331      1.00000
      4      -4.0486      1.00000
      5      -0.7448      1.00000
      6       3.1041     -0.01832
      7       5.4881     -0.00000
      8       7.2272     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4254      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6295      1.00000
      2      -7.2884      1.00000
      3      -5.3144      1.00000
      4      -2.5221      1.00000
      5       0.7159      1.00000
      6       3.2817     -0.00073
      7       4.5075     -0.00000
      8       5.0024     -0.00000
      9       6.4617     -0.00000
     10       6.9381     -0.00000
     11       8.6986      0.00000
     12       8.9546      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6295      1.00000
      2      -7.2884      1.00000
      3      -5.3144      1.00000
      4      -2.5221      1.00000
      5       0.7159      1.00000
      6       3.2817     -0.00073
      7       4.5075     -0.00000
      8       5.0024     -0.00000
      9       6.4617     -0.00000
     10       6.9381     -0.00000
     11       8.6986      0.00000
     12       8.9565      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6295      1.00000
      2      -7.2884      1.00000
      3      -5.3144      1.00000
      4      -2.5221      1.00000
      5       0.7159      1.00000
      6       3.2817     -0.00073
      7       4.5075     -0.00000
      8       5.0024     -0.00000
      9       6.4617     -0.00000
     10       6.9381     -0.00000
     11       8.6986      0.00000
     12       8.9560      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5156      1.00000
      2      -5.1671      1.00000
      3      -3.1984      1.00000
      4      -0.7585      1.00000
      5      -0.2223      1.00000
      6       1.0690      1.00000
      7       2.8585      0.14234
      8       3.0719     -0.02565
      9       5.5217     -0.00000
     10       6.4868     -0.00000
     11       8.2679      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5156      1.00000
      2      -5.1671      1.00000
      3      -3.1984      1.00000
      4      -0.7585      1.00000
      5      -0.2223      1.00000
      6       1.0690      1.00000
      7       2.8585      0.14235
      8       3.0719     -0.02565
      9       5.5217     -0.00000
     10       6.4868     -0.00000
     11       8.2679      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5156      1.00000
      2      -5.1671      1.00000
      3      -3.1984      1.00000
      4      -0.7585      1.00000
      5      -0.2223      1.00000
      6       1.0690      1.00000
      7       2.8585      0.14235
      8       3.0719     -0.02565
      9       5.5217     -0.00000
     10       6.4868     -0.00000
     11       8.2679      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8064      1.00000
      2      -3.7758      1.00000
      3      -2.4969      1.00000
      4      -2.4428      1.00000
      5      -0.8075      1.00000
      6       0.0404      1.00000
      7       2.3546      1.00703
      8       2.6128      0.97573
      9       5.2584     -0.00000
     10       5.6502     -0.00000
     11       8.4122      0.00000
     12       8.9892      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8064      1.00000
      2      -3.7758      1.00000
      3      -2.4969      1.00000
      4      -2.4428      1.00000
      5      -0.8075      1.00000
      6       0.0404      1.00000
      7       2.3546      1.00702
      8       2.6128      0.97573
      9       5.2584     -0.00000
     10       5.6502     -0.00000
     11       8.4122      0.00000
     12       8.9892      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8064      1.00000
      2      -3.7758      1.00000
      3      -2.4969      1.00000
      4      -2.4428      1.00000
      5      -0.8075      1.00000
      6       0.0404      1.00000
      7       2.3546      1.00702
      8       2.6128      0.97573
      9       5.2584     -0.00000
     10       5.6502     -0.00000
     11       8.4122      0.00000
     12       8.9892      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4347      1.00000
      2      -9.1007      1.00000
      3      -7.1366      1.00000
      4      -4.3562      1.00000
      5      -1.0457      1.00000
      6       2.8300      0.23347
      7       5.2547     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9355      0.00000
     11       9.9728      0.00000
     12      10.8532      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4347      1.00000
      2      -9.1007      1.00000
      3      -7.1366      1.00000
      4      -4.3562      1.00000
      5      -1.0457      1.00000
      6       2.8300      0.23347
      7       5.2547     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9356      0.00000
     11       9.9728      0.00000
     12      10.8530      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4347      1.00000
      2      -9.1007      1.00000
      3      -7.1366      1.00000
      4      -4.3562      1.00000
      5      -1.0457      1.00000
      6       2.8300      0.23347
      7       5.2547     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9356      0.00000
     11       9.9728      0.00000
     12      10.8548      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8933      1.00000
      3      -5.9219      1.00000
      4      -3.1287      1.00000
      5       0.1483      1.00000
      6       3.8511     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0085     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8933      1.00000
      3      -5.9219      1.00000
      4      -3.1287      1.00000
      5       0.1483      1.00000
      6       3.8511     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0085     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8933      1.00000
      3      -5.9219      1.00000
      4      -3.1287      1.00000
      5       0.1483      1.00000
      6       3.8511     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0085     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8933      1.00000
      3      -5.9219      1.00000
      4      -3.1287      1.00000
      5       0.1483      1.00000
      6       3.8511     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0085     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8933      1.00000
      3      -5.9219      1.00000
      4      -3.1287      1.00000
      5       0.1483      1.00000
      6       3.8511     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0085     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8933      1.00000
      3      -5.9219      1.00000
      4      -3.1287      1.00000
      5       0.1483      1.00000
      6       3.8511     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0085     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0772      1.00000
      3      -4.1007      1.00000
      4      -1.3315      1.00000
      5       1.3698      1.00000
      6       2.1578      1.00008
      7       3.1382     -0.01173
      8       4.8940     -0.00000
      9       5.6075     -0.00000
     10       7.0888     -0.00000
     11       7.4577     -0.00000
     12       8.0176     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0772      1.00000
      3      -4.1007      1.00000
      4      -1.3315      1.00000
      5       1.3698      1.00000
      6       2.1578      1.00008
      7       3.1382     -0.01173
      8       4.8940     -0.00000
      9       5.6075     -0.00000
     10       7.0888     -0.00000
     11       7.4577     -0.00000
     12       8.0176     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0772      1.00000
      3      -4.1007      1.00000
      4      -1.3315      1.00000
      5       1.3698      1.00000
      6       2.1578      1.00008
      7       3.1382     -0.01173
      8       4.8940     -0.00000
      9       5.6075     -0.00000
     10       7.0888     -0.00000
     11       7.4577     -0.00000
     12       8.0176     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0772      1.00000
      3      -4.1007      1.00000
      4      -1.3315      1.00000
      5       1.3698      1.00000
      6       2.1578      1.00008
      7       3.1382     -0.01173
      8       4.8940     -0.00000
      9       5.6075     -0.00000
     10       7.0888     -0.00000
     11       7.4577     -0.00000
     12       8.0176     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0772      1.00000
      3      -4.1007      1.00000
      4      -1.3315      1.00000
      5       1.3698      1.00000
      6       2.1578      1.00008
      7       3.1382     -0.01173
      8       4.8940     -0.00000
      9       5.6075     -0.00000
     10       7.0888     -0.00000
     11       7.4577     -0.00000
     12       8.0176     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0772      1.00000
      3      -4.1007      1.00000
      4      -1.3315      1.00000
      5       1.3698      1.00000
      6       2.1578      1.00008
      7       3.1382     -0.01173
      8       4.8940     -0.00000
      9       5.6075     -0.00000
     10       7.0888     -0.00000
     11       7.4577     -0.00000
     12       8.0176     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6554      1.00000
      3      -1.9925      1.00000
      4      -1.7573      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1078     -0.00000
      9       4.3467     -0.00000
     10       6.5867     -0.00000
     11       7.0438     -0.00000
     12       7.8122     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6554      1.00000
      3      -1.9925      1.00000
      4      -1.7573      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1078     -0.00000
      9       4.3467     -0.00000
     10       6.5867     -0.00000
     11       7.0438     -0.00000
     12       7.8122     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6554      1.00000
      3      -1.9925      1.00000
      4      -1.7573      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1078     -0.00000
      9       4.3467     -0.00000
     10       6.5867     -0.00000
     11       7.0438     -0.00000
     12       7.8122     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6554      1.00000
      3      -1.9925      1.00000
      4      -1.7573      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1078     -0.00000
      9       4.3467     -0.00000
     10       6.5867     -0.00000
     11       7.0438     -0.00000
     12       7.8122     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6554      1.00000
      3      -1.9925      1.00000
      4      -1.7573      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1078     -0.00000
      9       4.3467     -0.00000
     10       6.5867     -0.00000
     11       7.0438     -0.00000
     12       7.8122     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6554      1.00000
      3      -1.9925      1.00000
      4      -1.7573      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1078     -0.00000
      9       4.3467     -0.00000
     10       6.5867     -0.00000
     11       7.0438     -0.00000
     12       7.8122     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7244      1.00000
      2      -6.3806      1.00000
      3      -4.4034      1.00000
      4      -1.6151      1.00000
      5       1.5654      1.00000
      6       4.0093     -0.00000
      7       4.2653     -0.00000
      8       5.2898     -0.00000
      9       5.5115     -0.00000
     10       5.9883     -0.00000
     11       7.0963     -0.00000
     12       7.3955     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7244      1.00000
      2      -6.3806      1.00000
      3      -4.4034      1.00000
      4      -1.6151      1.00000
      5       1.5654      1.00000
      6       4.0093     -0.00000
      7       4.2653     -0.00000
      8       5.2898     -0.00000
      9       5.5115     -0.00000
     10       5.9883     -0.00000
     11       7.0963     -0.00000
     12       7.3955     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7244      1.00000
      2      -6.3806      1.00000
      3      -4.4034      1.00000
      4      -1.6151      1.00000
      5       1.5654      1.00000
      6       4.0093     -0.00000
      7       4.2653     -0.00000
      8       5.2898     -0.00000
      9       5.5115     -0.00000
     10       5.9883     -0.00000
     11       7.0963     -0.00000
     12       7.3955     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.2598      1.00000
      3      -2.2976      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00716
      8       3.6701     -0.00000
      9       4.0106     -0.00000
     10       4.8312     -0.00000
     11       6.3500     -0.00000
     12       6.8981     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.2598      1.00000
      3      -2.2976      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00716
      8       3.6701     -0.00000
      9       4.0106     -0.00000
     10       4.8312     -0.00000
     11       6.3500     -0.00000
     12       6.8981     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.2598      1.00000
      3      -2.2976      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00716
      8       3.6701     -0.00000
      9       4.0106     -0.00000
     10       4.8312     -0.00000
     11       6.3500     -0.00000
     12       6.8981     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.2598      1.00000
      3      -2.2976      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00716
      8       3.6701     -0.00000
      9       4.0106     -0.00000
     10       4.8312     -0.00000
     11       6.3500     -0.00000
     12       6.8981     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.2598      1.00000
      3      -2.2976      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00716
      8       3.6701     -0.00000
      9       4.0106     -0.00000
     10       4.8312     -0.00000
     11       6.3500     -0.00000
     12       6.8981     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.2598      1.00000
      3      -2.2976      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00716
      8       3.6701     -0.00000
      9       4.0106     -0.00000
     10       4.8312     -0.00000
     11       6.3500     -0.00000
     12       6.8981     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9011      1.00000
      2      -2.8621      1.00000
      3      -1.5995      1.00000
      4      -1.5545      1.00000
      5       0.0522      1.00000
      6       0.9192      1.00000
      7       2.7072      0.71861
      8       2.9724     -0.02913
      9       3.8369     -0.00000
     10       4.7711     -0.00000
     11       6.1536     -0.00000
     12       6.4690     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9011      1.00000
      2      -2.8621      1.00000
      3      -1.5995      1.00000
      4      -1.5545      1.00000
      5       0.0522      1.00000
      6       0.9192      1.00000
      7       2.7072      0.71861
      8       2.9724     -0.02913
      9       3.8369     -0.00000
     10       4.7711     -0.00000
     11       6.1536     -0.00000
     12       6.4690     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9011      1.00000
      2      -2.8621      1.00000
      3      -1.5995      1.00000
      4      -1.5545      1.00000
      5       0.0522      1.00000
      6       0.9192      1.00000
      7       2.7072      0.71861
      8       2.9724     -0.02913
      9       3.8369     -0.00000
     10       4.7711     -0.00000
     11       6.1536     -0.00000
     12       6.4690     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1811      1.00000
      2      -1.8567      1.00000
      3      -0.2198      1.00000
      4      -0.1851      1.00000
      5      -0.0597      1.00000
      6       0.9793      1.00000
      7       1.2742      1.00000
      8       2.4504      1.02476
      9       3.6642     -0.00000
     10       3.8162     -0.00000
     11       5.9473     -0.00000
     12       6.1215     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1811      1.00000
      2      -1.8566      1.00000
      3      -0.2198      1.00000
      4      -0.1851      1.00000
      5      -0.0597      1.00000
      6       0.9793      1.00000
      7       1.2742      1.00000
      8       2.4504      1.02476
      9       3.6642     -0.00000
     10       3.8162     -0.00000
     11       5.9472     -0.00000
     12       6.0825     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1811      1.00000
      2      -1.8567      1.00000
      3      -0.2198      1.00000
      4      -0.1851      1.00000
      5      -0.0597      1.00000
      6       0.9793      1.00000
      7       1.2742      1.00000
      8       2.4504      1.02476
      9       3.6642     -0.00000
     10       3.8162     -0.00000
     11       5.9472     -0.00000
     12       6.1207     -0.00000
 Fermi energy:         2.7627700467

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3359      1.00000
      2     -10.0050      1.00000
      3      -8.0470      1.00000
      4      -5.2828      1.00000
      5      -1.9548      1.00000
      6       1.9494      1.00000
      7       4.4956     -0.00000
      8       6.5207     -0.00000
      9       6.6803     -0.00000
     10      10.8117      0.00000
     11      10.8548      0.00000
     12      15.5969      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0356      1.00000
      2      -9.7037      1.00000
      3      -7.7436      1.00000
      4      -4.9733      1.00000
      5      -1.6507      1.00000
      6       2.2513      1.00089
      7       4.7523     -0.00000
      8       6.7703     -0.00000
      9       6.9243     -0.00000
     10      10.9556      0.00000
     11      11.0694      0.00000
     12      11.9906      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0356      1.00000
      2      -9.7037      1.00000
      3      -7.7436      1.00000
      4      -4.9733      1.00000
      5      -1.6507      1.00000
      6       2.2513      1.00089
      7       4.7523     -0.00000
      8       6.7703     -0.00000
      9       6.9243     -0.00000
     10      10.9556      0.00000
     11      11.0694      0.00000
     12      11.9906      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0356      1.00000
      2      -9.7037      1.00000
      3      -7.7436      1.00000
      4      -4.9733      1.00000
      5      -1.6507      1.00000
      6       2.2513      1.00089
      7       4.7523     -0.00000
      8       6.7703     -0.00000
      9       6.9243     -0.00000
     10      10.9556      0.00000
     11      11.0694      0.00000
     12      11.9906      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1342      1.00000
      2      -8.7991      1.00000
      3      -6.8331      1.00000
      4      -4.0486      1.00000
      5      -0.7448      1.00000
      6       3.1041     -0.01832
      7       5.4881     -0.00000
      8       7.2272     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4254      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1342      1.00000
      2      -8.7991      1.00000
      3      -6.8331      1.00000
      4      -4.0486      1.00000
      5      -0.7448      1.00000
      6       3.1041     -0.01832
      7       5.4881     -0.00000
      8       7.2272     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4254      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1342      1.00000
      2      -8.7991      1.00000
      3      -6.8331      1.00000
      4      -4.0486      1.00000
      5      -0.7448      1.00000
      6       3.1041     -0.01832
      7       5.4881     -0.00000
      8       7.2272     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4254      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6295      1.00000
      2      -7.2884      1.00000
      3      -5.3144      1.00000
      4      -2.5221      1.00000
      5       0.7159      1.00000
      6       3.2817     -0.00073
      7       4.5075     -0.00000
      8       5.0024     -0.00000
      9       6.4617     -0.00000
     10       6.9381     -0.00000
     11       8.6986      0.00000
     12       9.0069      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6295      1.00000
      2      -7.2884      1.00000
      3      -5.3144      1.00000
      4      -2.5221      1.00000
      5       0.7159      1.00000
      6       3.2817     -0.00073
      7       4.5075     -0.00000
      8       5.0024     -0.00000
      9       6.4617     -0.00000
     10       6.9381     -0.00000
     11       8.6986      0.00000
     12       9.0033      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6295      1.00000
      2      -7.2884      1.00000
      3      -5.3144      1.00000
      4      -2.5221      1.00000
      5       0.7159      1.00000
      6       3.2817     -0.00073
      7       4.5075     -0.00000
      8       5.0024     -0.00000
      9       6.4617     -0.00000
     10       6.9381     -0.00000
     11       8.6986      0.00000
     12       8.9802      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5156      1.00000
      2      -5.1671      1.00000
      3      -3.1984      1.00000
      4      -0.7585      1.00000
      5      -0.2223      1.00000
      6       1.0690      1.00000
      7       2.8585      0.14233
      8       3.0719     -0.02565
      9       5.5217     -0.00000
     10       6.4868     -0.00000
     11       8.2679      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5156      1.00000
      2      -5.1671      1.00000
      3      -3.1984      1.00000
      4      -0.7585      1.00000
      5      -0.2223      1.00000
      6       1.0690      1.00000
      7       2.8585      0.14236
      8       3.0719     -0.02565
      9       5.5217     -0.00000
     10       6.4868     -0.00000
     11       8.2679      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5156      1.00000
      2      -5.1671      1.00000
      3      -3.1984      1.00000
      4      -0.7585      1.00000
      5      -0.2223      1.00000
      6       1.0690      1.00000
      7       2.8585      0.14234
      8       3.0719     -0.02565
      9       5.5217     -0.00000
     10       6.4868     -0.00000
     11       8.2679      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8064      1.00000
      2      -3.7758      1.00000
      3      -2.4969      1.00000
      4      -2.4428      1.00000
      5      -0.8075      1.00000
      6       0.0404      1.00000
      7       2.3546      1.00703
      8       2.6128      0.97574
      9       5.2584     -0.00000
     10       5.6502     -0.00000
     11       8.4122      0.00000
     12       8.9892      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8064      1.00000
      2      -3.7758      1.00000
      3      -2.4969      1.00000
      4      -2.4428      1.00000
      5      -0.8075      1.00000
      6       0.0403      1.00000
      7       2.3546      1.00702
      8       2.6128      0.97573
      9       5.2584     -0.00000
     10       5.6502     -0.00000
     11       8.4122      0.00000
     12       8.9892      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8064      1.00000
      2      -3.7758      1.00000
      3      -2.4969      1.00000
      4      -2.4428      1.00000
      5      -0.8075      1.00000
      6       0.0404      1.00000
      7       2.3546      1.00703
      8       2.6128      0.97574
      9       5.2584     -0.00000
     10       5.6502     -0.00000
     11       8.4122      0.00000
     12       8.9892      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4347      1.00000
      2      -9.1007      1.00000
      3      -7.1366      1.00000
      4      -4.3562      1.00000
      5      -1.0457      1.00000
      6       2.8300      0.23348
      7       5.2547     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9356      0.00000
     11       9.9728      0.00000
     12      10.8480      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4347      1.00000
      2      -9.1007      1.00000
      3      -7.1366      1.00000
      4      -4.3562      1.00000
      5      -1.0457      1.00000
      6       2.8300      0.23348
      7       5.2547     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9356      0.00000
     11       9.9728      0.00000
     12      10.8430      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4347      1.00000
      2      -9.1007      1.00000
      3      -7.1366      1.00000
      4      -4.3562      1.00000
      5      -1.0457      1.00000
      6       2.8300      0.23348
      7       5.2547     -0.00000
      8       7.2496     -0.00000
      9       7.3834     -0.00000
     10       9.9356      0.00000
     11       9.9728      0.00000
     12      10.8463      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8933      1.00000
      3      -5.9219      1.00000
      4      -3.1287      1.00000
      5       0.1483      1.00000
      6       3.8511     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0085     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8933      1.00000
      3      -5.9219      1.00000
      4      -3.1287      1.00000
      5       0.1483      1.00000
      6       3.8511     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0085     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8933      1.00000
      3      -5.9219      1.00000
      4      -3.1287      1.00000
      5       0.1483      1.00000
      6       3.8511     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0085     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8933      1.00000
      3      -5.9219      1.00000
      4      -3.1287      1.00000
      5       0.1483      1.00000
      6       3.8511     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0085     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8933      1.00000
      3      -5.9219      1.00000
      4      -3.1287      1.00000
      5       0.1483      1.00000
      6       3.8511     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0085     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2317      1.00000
      2      -7.8933      1.00000
      3      -5.9219      1.00000
      4      -3.1287      1.00000
      5       0.1483      1.00000
      6       3.8511     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0085     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0772      1.00000
      3      -4.1007      1.00000
      4      -1.3315      1.00000
      5       1.3698      1.00000
      6       2.1578      1.00008
      7       3.1382     -0.01173
      8       4.8940     -0.00000
      9       5.6075     -0.00000
     10       7.0888     -0.00000
     11       7.4577     -0.00000
     12       8.0176     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0772      1.00000
      3      -4.1007      1.00000
      4      -1.3315      1.00000
      5       1.3698      1.00000
      6       2.1578      1.00008
      7       3.1382     -0.01173
      8       4.8940     -0.00000
      9       5.6075     -0.00000
     10       7.0888     -0.00000
     11       7.4577     -0.00000
     12       8.0176     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0772      1.00000
      3      -4.1007      1.00000
      4      -1.3315      1.00000
      5       1.3698      1.00000
      6       2.1578      1.00008
      7       3.1382     -0.01173
      8       4.8940     -0.00000
      9       5.6075     -0.00000
     10       7.0888     -0.00000
     11       7.4577     -0.00000
     12       8.0176     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0772      1.00000
      3      -4.1007      1.00000
      4      -1.3315      1.00000
      5       1.3698      1.00000
      6       2.1578      1.00008
      7       3.1382     -0.01173
      8       4.8940     -0.00000
      9       5.6075     -0.00000
     10       7.0888     -0.00000
     11       7.4577     -0.00000
     12       8.0176     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0772      1.00000
      3      -4.1007      1.00000
      4      -1.3315      1.00000
      5       1.3698      1.00000
      6       2.1578      1.00008
      7       3.1382     -0.01173
      8       4.8940     -0.00000
      9       5.6075     -0.00000
     10       7.0888     -0.00000
     11       7.4577     -0.00000
     12       8.0176     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4225      1.00000
      2      -6.0772      1.00000
      3      -4.1007      1.00000
      4      -1.3315      1.00000
      5       1.3698      1.00000
      6       2.1578      1.00008
      7       3.1382     -0.01173
      8       4.8940     -0.00000
      9       5.6075     -0.00000
     10       7.0888     -0.00000
     11       7.4577     -0.00000
     12       8.0176     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6554      1.00000
      3      -1.9925      1.00000
      4      -1.7573      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1078     -0.00000
      9       4.3467     -0.00000
     10       6.5867     -0.00000
     11       7.0438     -0.00000
     12       7.8122     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6554      1.00000
      3      -1.9925      1.00000
      4      -1.7573      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1078     -0.00000
      9       4.3467     -0.00000
     10       6.5867     -0.00000
     11       7.0438     -0.00000
     12       7.8122     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6554      1.00000
      3      -1.9925      1.00000
      4      -1.7573      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1078     -0.00000
      9       4.3467     -0.00000
     10       6.5867     -0.00000
     11       7.0438     -0.00000
     12       7.8122     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6554      1.00000
      3      -1.9925      1.00000
      4      -1.7573      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1078     -0.00000
      9       4.3467     -0.00000
     10       6.5867     -0.00000
     11       7.0438     -0.00000
     12       7.8122     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6554      1.00000
      3      -1.9925      1.00000
      4      -1.7573      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1078     -0.00000
      9       4.3467     -0.00000
     10       6.5867     -0.00000
     11       7.0438     -0.00000
     12       7.8122     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0009      1.00000
      2      -3.6554      1.00000
      3      -1.9925      1.00000
      4      -1.7573      1.00000
      5      -0.6191      1.00000
      6       1.0834      1.00000
      7       1.7259      1.00000
      8       4.1078     -0.00000
      9       4.3467     -0.00000
     10       6.5867     -0.00000
     11       7.0438     -0.00000
     12       7.8122     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7244      1.00000
      2      -6.3806      1.00000
      3      -4.4034      1.00000
      4      -1.6151      1.00000
      5       1.5654      1.00000
      6       4.0093     -0.00000
      7       4.2653     -0.00000
      8       5.2898     -0.00000
      9       5.5115     -0.00000
     10       5.9883     -0.00000
     11       7.0963     -0.00000
     12       7.3955     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7244      1.00000
      2      -6.3806      1.00000
      3      -4.4034      1.00000
      4      -1.6151      1.00000
      5       1.5654      1.00000
      6       4.0093     -0.00000
      7       4.2653     -0.00000
      8       5.2898     -0.00000
      9       5.5115     -0.00000
     10       5.9883     -0.00000
     11       7.0963     -0.00000
     12       7.3955     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7244      1.00000
      2      -6.3806      1.00000
      3      -4.4034      1.00000
      4      -1.6151      1.00000
      5       1.5654      1.00000
      6       4.0093     -0.00000
      7       4.2653     -0.00000
      8       5.2898     -0.00000
      9       5.5115     -0.00000
     10       5.9883     -0.00000
     11       7.0963     -0.00000
     12       7.3955     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.2598      1.00000
      3      -2.2976      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00716
      8       3.6701     -0.00000
      9       4.0106     -0.00000
     10       4.8312     -0.00000
     11       6.3500     -0.00000
     12       6.8981     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.2598      1.00000
      3      -2.2976      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00716
      8       3.6701     -0.00000
      9       4.0106     -0.00000
     10       4.8312     -0.00000
     11       6.3500     -0.00000
     12       6.8981     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.2598      1.00000
      3      -2.2976      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00716
      8       3.6701     -0.00000
      9       4.0106     -0.00000
     10       4.8312     -0.00000
     11       6.3500     -0.00000
     12       6.8981     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.2598      1.00000
      3      -2.2976      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00716
      8       3.6701     -0.00000
      9       4.0106     -0.00000
     10       4.8312     -0.00000
     11       6.3500     -0.00000
     12       6.8981     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.2598      1.00000
      3      -2.2976      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00716
      8       3.6701     -0.00000
      9       4.0106     -0.00000
     10       4.8312     -0.00000
     11       6.3500     -0.00000
     12       6.8981     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6061      1.00000
      2      -4.2598      1.00000
      3      -2.2976      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00716
      8       3.6701     -0.00000
      9       4.0106     -0.00000
     10       4.8312     -0.00000
     11       6.3500     -0.00000
     12       6.8981     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9011      1.00000
      2      -2.8621      1.00000
      3      -1.5995      1.00000
      4      -1.5545      1.00000
      5       0.0522      1.00000
      6       0.9192      1.00000
      7       2.7072      0.71861
      8       2.9724     -0.02913
      9       3.8369     -0.00000
     10       4.7710     -0.00000
     11       6.1536     -0.00000
     12       6.4690     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9011      1.00000
      2      -2.8621      1.00000
      3      -1.5995      1.00000
      4      -1.5545      1.00000
      5       0.0522      1.00000
      6       0.9192      1.00000
      7       2.7072      0.71861
      8       2.9724     -0.02913
      9       3.8369     -0.00000
     10       4.7711     -0.00000
     11       6.1536     -0.00000
     12       6.4690     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9011      1.00000
      2      -2.8621      1.00000
      3      -1.5995      1.00000
      4      -1.5545      1.00000
      5       0.0522      1.00000
      6       0.9192      1.00000
      7       2.7072      0.71861
      8       2.9724     -0.02913
      9       3.8369     -0.00000
     10       4.7711     -0.00000
     11       6.1536     -0.00000
     12       6.4690     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1811      1.00000
      2      -1.8567      1.00000
      3      -0.2198      1.00000
      4      -0.1851      1.00000
      5      -0.0597      1.00000
      6       0.9793      1.00000
      7       1.2742      1.00000
      8       2.4504      1.02475
      9       3.6642     -0.00000
     10       3.8162     -0.00000
     11       5.9473     -0.00000
     12       6.1374     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1811      1.00000
      2      -1.8567      1.00000
      3      -0.2198      1.00000
      4      -0.1851      1.00000
      5      -0.0597      1.00000
      6       0.9793      1.00000
      7       1.2742      1.00000
      8       2.4504      1.02475
      9       3.6642     -0.00000
     10       3.8162     -0.00000
     11       5.9473     -0.00000
     12       6.1494     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1811      1.00000
      2      -1.8567      1.00000
      3      -0.2198      1.00000
      4      -0.1851      1.00000
      5      -0.0597      1.00000
      6       0.9793      1.00000
      7       1.2742      1.00000
      8       2.4504      1.02475
      9       3.6642     -0.00000
     10       3.8162     -0.00000
     11       5.9473     -0.00000
     12       6.1579     -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
  8.086  13.805  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.805  23.560  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000   0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.805   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.805  23.560   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.399 -62.168   0.000  -0.124   0.000  -0.000  -0.014  -0.000
-62.168  33.204  -0.000   0.057  -0.000   0.000   0.009   0.000
  0.000  -0.000   2.099   0.000  -0.000  -0.325  -0.000   0.000
 -0.124   0.057   0.000   1.662  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.099   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  -0.255   0.000   0.000   0.039  -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      0.0014: real time      0.0014
    FORHF :  cpu time    114.8962: real time    115.8116
    FORNL :  cpu time      0.3439: real time      0.3494
    FORCOR:  cpu time      1.8850: real time      1.8962
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.339E-05 0.203E-05 0.155E+03   0.412E-13 0.246E-13 -.154E+03   -.285E-05 -.264E-05 -.113E+01
   -.465E-06 0.317E-05 0.509E+02   -.135E-12 -.777E-13 -.512E+02   -.387E-05 -.432E-05 0.531E+00
   0.197E-05 0.325E-05 -.526E+02   0.137E-12 0.812E-13 0.528E+02   0.108E-05 -.590E-05 -.245E+00
   0.174E-05 -.266E-05 -.153E+03   -.428E-13 -.233E-13 0.153E+03   -.343E-05 0.295E-05 0.828E+00
 -----------------------------------------------------------------------------------------------
   0.917E-05 0.748E-05 0.399E-01   0.721E-15 0.484E-14 0.000E+00   -.907E-05 -.991E-05 -.130E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000002      0.000001     -0.169183
      1.42873      0.82488      2.33311        -0.000004     -0.000000      0.160140
      2.85746      1.64976      4.65989         0.000003     -0.000002      0.003481
      0.00000      0.00000      7.05716        -0.000002      0.000001      0.005562
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000003      0.027068


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97651277 eV

  energy  without entropy=      -10.97699174  energy(sigma->0) =      -10.97667242
 
 d Force =-0.1444611E-06[-0.175E-06,-0.114E-06]  d Energy =-0.4000030E-06 0.256E-06
 d Force =-0.3825914E-02[-0.383E-02,-0.383E-02]  d Ewald  =-0.3825914E-02-0.267E-11


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


    POTLOK:  cpu time      1.8795: real time      1.8910


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.208E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0052
 eigenvalue spectrum of G is  0.0052


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


    WAVPRE:  cpu time      0.0054: real time      0.0573
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0344: real time      0.0345
    POTLOK:  cpu time      1.8788: real time      1.8913
    EDDIAG:  cpu time    155.8480: real time    157.2272
    CHARGE:  cpu time      0.1558: real time      0.1573
 writing wavefunctions
     LOOP+:  cpu time   1698.3798: real time   1713.5584


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6488
    SETDIJ:  cpu time      1.2281: real time      1.2339
    TRIAL :  cpu time    156.3917: real time    157.7856
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1553: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    158.4247: real time    159.8333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9434397E-03  (-0.2947512E-02)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0021030 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99510986
  -Hartree energ DENC   =      -500.36809195
  -exchange      EXHF   =        26.41899907
  -V(xc)+E(xc)   XCENC  =       -66.91504245
  PAW double counting   =     81925.04227341   -81844.27469097
  entropy T*S    EENTRO =         0.00044414
  eigenvalues    EBANDS =       -34.78407123
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97556331 eV

  energy without entropy =      -10.97600745  energy(sigma->0) =      -10.97571136
  exchange ACFDT corr.  =        -0.00169820  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2324: real time      1.2383
    TRIAL :  cpu time    156.1655: real time    157.5602
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1560: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    158.2004: real time    159.6081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6553034E-03  (-0.7244872E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0021034 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99510986
  -Hartree energ DENC   =      -500.33010329
  -exchange      EXHF   =        26.41843476
  -V(xc)+E(xc)   XCENC  =       -66.91519690
  PAW double counting   =     81927.48599928   -81846.71843072
  entropy T*S    EENTRO =         0.00044421
  eigenvalues    EBANDS =       -34.82190890
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97621861 eV

  energy without entropy =      -10.97666282  energy(sigma->0) =      -10.97636668
  exchange ACFDT corr.  =        -0.00173798  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2322: real time      1.2380
    TRIAL :  cpu time    155.9417: real time    157.3343
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1567: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time    157.9767: real time    159.3825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6641619E-04  (-0.7603188E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0021034 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99510986
  -Hartree energ DENC   =      -500.32444933
  -exchange      EXHF   =        26.41840818
  -V(xc)+E(xc)   XCENC  =       -66.91520622
  PAW double counting   =     81927.21565437   -81846.44809216
  entropy T*S    EENTRO =         0.00048015
  eigenvalues    EBANDS =       -34.82758709
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97628503 eV

  energy without entropy =      -10.97676518  energy(sigma->0) =      -10.97644508
  exchange ACFDT corr.  =        -0.00173803  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6500
    SETDIJ:  cpu time      1.2343: real time      1.2398
    TRIAL :  cpu time    156.0566: real time    157.4423
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1554: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    158.0930: real time    159.4916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1458429E-03  (-0.3593183E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0021037 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99510986
  -Hartree energ DENC   =      -500.33979617
  -exchange      EXHF   =        26.41865505
  -V(xc)+E(xc)   XCENC  =       -66.91513975
  PAW double counting   =     81925.66041267   -81844.89282658
  entropy T*S    EENTRO =         0.00047937
  eigenvalues    EBANDS =       -34.81275925
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97643087 eV

  energy without entropy =      -10.97691025  energy(sigma->0) =      -10.97659066
  exchange ACFDT corr.  =        -0.00171873  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6489
    SETDIJ:  cpu time      1.2349: real time      1.2404
    TRIAL :  cpu time    155.9005: real time    157.2777
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1560: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.9377: real time    159.3277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3209674E-04  (-0.1953007E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0021040 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99510986
  -Hartree energ DENC   =      -500.34345691
  -exchange      EXHF   =        26.41865315
  -V(xc)+E(xc)   XCENC  =       -66.91513841
  PAW double counting   =     81925.70983091   -81844.94224834
  entropy T*S    EENTRO =         0.00046174
  eigenvalues    EBANDS =       -34.80912576
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97646297 eV

  energy without entropy =      -10.97692471  energy(sigma->0) =      -10.97661688
  exchange ACFDT corr.  =        -0.00171920  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6495
    SETDIJ:  cpu time      1.2338: real time      1.2394
    TRIAL :  cpu time    156.2510: real time    157.6385
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    158.2874: real time    159.6881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3110427E-04  (-0.1567770E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0021039 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99510986
  -Hartree energ DENC   =      -500.33828552
  -exchange      EXHF   =        26.41852682
  -V(xc)+E(xc)   XCENC  =       -66.91517119
  PAW double counting   =     81926.60254040   -81845.83498771
  entropy T*S    EENTRO =         0.00046299
  eigenvalues    EBANDS =       -34.81412161
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649407 eV

  energy without entropy =      -10.97695707  energy(sigma->0) =      -10.97664840
  exchange ACFDT corr.  =        -0.00172875  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2353: real time      1.2408
    TRIAL :  cpu time    156.0479: real time    157.4336
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1569: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    158.0853: real time    159.4839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1340877E-04  (-0.4977945E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0021037 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99510986
  -Hartree energ DENC   =      -500.33789423
  -exchange      EXHF   =        26.41853204
  -V(xc)+E(xc)   XCENC  =       -66.91516996
  PAW double counting   =     81926.80824672   -81846.04068702
  entropy T*S    EENTRO =         0.00047135
  eigenvalues    EBANDS =       -34.81454103
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650748 eV

  energy without entropy =      -10.97697883  energy(sigma->0) =      -10.97666460
  exchange ACFDT corr.  =        -0.00172813  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6496
    SETDIJ:  cpu time      1.2364: real time      1.2419
    TRIAL :  cpu time    155.9787: real time    157.3680
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    155.9507: real time    157.3270
    CHARGE:  cpu time      0.1554: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    313.9676: real time    316.7461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6189381E-05  (-0.5741759E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0021036 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99510986
  -Hartree energ DENC   =      -500.33977256
  -exchange      EXHF   =        26.41857513
  -V(xc)+E(xc)   XCENC  =       -66.91515590
  PAW double counting   =     81926.75810911   -81845.99053354
  entropy T*S    EENTRO =         0.00046955
  eigenvalues    EBANDS =       -34.81276280
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97651367 eV

  energy without entropy =      -10.97698322  energy(sigma->0) =      -10.97667019
  exchange ACFDT corr.  =        -0.00172367  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.1168


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4502       2 -70.3816       3 -70.4139       4 -70.5185
 
 
 
 E-fermi :   2.7627     XC(G=0):  -4.7911     alpha+bet : -8.1680

 Fermi energy:         2.7626751373

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3334      1.00000
      2     -10.0064      1.00000
      3      -8.0480      1.00000
      4      -5.2825      1.00000
      5      -1.9546      1.00000
      6       1.9483      1.00000
      7       4.4957     -0.00000
      8       6.5206     -0.00000
      9       6.6803     -0.00000
     10      10.8119      0.00000
     11      10.8544      0.00000
     12      15.5712      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0330      1.00000
      2      -9.7050      1.00000
      3      -7.7446      1.00000
      4      -4.9730      1.00000
      5      -1.6506      1.00000
      6       2.2502      1.00088
      7       4.7524     -0.00000
      8       6.7702     -0.00000
      9       6.9243     -0.00000
     10      10.9558      0.00000
     11      11.0693      0.00000
     12      11.9929      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0330      1.00000
      2      -9.7050      1.00000
      3      -7.7446      1.00000
      4      -4.9730      1.00000
      5      -1.6506      1.00000
      6       2.2502      1.00088
      7       4.7524     -0.00000
      8       6.7702     -0.00000
      9       6.9243     -0.00000
     10      10.9558      0.00000
     11      11.0693      0.00000
     12      11.9929      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0330      1.00000
      2      -9.7050      1.00000
      3      -7.7446      1.00000
      4      -4.9730      1.00000
      5      -1.6506      1.00000
      6       2.2502      1.00088
      7       4.7524     -0.00000
      8       6.7702     -0.00000
      9       6.9243     -0.00000
     10      10.9558      0.00000
     11      11.0693      0.00000
     12      11.9929      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1316      1.00000
      2      -8.8005      1.00000
      3      -6.8341      1.00000
      4      -4.0483      1.00000
      5      -0.7447      1.00000
      6       3.1031     -0.01838
      7       5.4883     -0.00000
      8       7.2283     -0.00000
      9       7.5755     -0.00000
     10       8.1038     -0.00000
     11       8.7759      0.00000
     12      10.4243      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1316      1.00000
      2      -8.8005      1.00000
      3      -6.8341      1.00000
      4      -4.0483      1.00000
      5      -0.7447      1.00000
      6       3.1031     -0.01838
      7       5.4883     -0.00000
      8       7.2283     -0.00000
      9       7.5755     -0.00000
     10       8.1038     -0.00000
     11       8.7759      0.00000
     12      10.4243      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1316      1.00000
      2      -8.8005      1.00000
      3      -6.8341      1.00000
      4      -4.0483      1.00000
      5      -0.7447      1.00000
      6       3.1031     -0.01838
      7       5.4883     -0.00000
      8       7.2283     -0.00000
      9       7.5755     -0.00000
     10       8.1038     -0.00000
     11       8.7759      0.00000
     12      10.4243      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6269      1.00000
      2      -7.2898      1.00000
      3      -5.3154      1.00000
      4      -2.5218      1.00000
      5       0.7161      1.00000
      6       3.2839     -0.00073
      7       4.5073     -0.00000
      8       5.0006     -0.00000
      9       6.4607     -0.00000
     10       6.9382     -0.00000
     11       8.6986      0.00000
     12       8.9547      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6269      1.00000
      2      -7.2898      1.00000
      3      -5.3154      1.00000
      4      -2.5218      1.00000
      5       0.7161      1.00000
      6       3.2839     -0.00073
      7       4.5073     -0.00000
      8       5.0006     -0.00000
      9       6.4608     -0.00000
     10       6.9382     -0.00000
     11       8.6986      0.00000
     12       8.9566      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6269      1.00000
      2      -7.2898      1.00000
      3      -5.3154      1.00000
      4      -2.5218      1.00000
      5       0.7161      1.00000
      6       3.2839     -0.00073
      7       4.5073     -0.00000
      8       5.0006     -0.00000
      9       6.4607     -0.00000
     10       6.9382     -0.00000
     11       8.6986      0.00000
     12       8.9560      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5129      1.00000
      2      -5.1685      1.00000
      3      -3.1994      1.00000
      4      -0.7566      1.00000
      5      -0.2217      1.00000
      6       1.0681      1.00000
      7       2.8581      0.14202
      8       3.0713     -0.02560
      9       5.5219     -0.00000
     10       6.4860     -0.00000
     11       8.2681      0.00000
     12       8.6816      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5129      1.00000
      2      -5.1685      1.00000
      3      -3.1994      1.00000
      4      -0.7566      1.00000
      5      -0.2217      1.00000
      6       1.0681      1.00000
      7       2.8581      0.14202
      8       3.0713     -0.02560
      9       5.5219     -0.00000
     10       6.4860     -0.00000
     11       8.2681      0.00000
     12       8.6817      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5129      1.00000
      2      -5.1685      1.00000
      3      -3.1994      1.00000
      4      -0.7566      1.00000
      5      -0.2217      1.00000
      6       1.0681      1.00000
      7       2.8581      0.14202
      8       3.0713     -0.02560
      9       5.5219     -0.00000
     10       6.4860     -0.00000
     11       8.2681      0.00000
     12       8.6816      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8035      1.00000
      2      -3.7731      1.00000
      3      -2.4948      1.00000
      4      -2.4478      1.00000
      5      -0.8087      1.00000
      6       0.0396      1.00000
      7       2.3549      1.00701
      8       2.6130      0.97593
      9       5.2583     -0.00000
     10       5.6506     -0.00000
     11       8.4113      0.00000
     12       8.9887      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8035      1.00000
      2      -3.7731      1.00000
      3      -2.4948      1.00000
      4      -2.4478      1.00000
      5      -0.8087      1.00000
      6       0.0396      1.00000
      7       2.3549      1.00701
      8       2.6130      0.97593
      9       5.2583     -0.00000
     10       5.6506     -0.00000
     11       8.4113      0.00000
     12       8.9887      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8035      1.00000
      2      -3.7731      1.00000
      3      -2.4948      1.00000
      4      -2.4478      1.00000
      5      -0.8087      1.00000
      6       0.0396      1.00000
      7       2.3549      1.00701
      8       2.6130      0.97593
      9       5.2583     -0.00000
     10       5.6506     -0.00000
     11       8.4113      0.00000
     12       8.9887      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4322      1.00000
      2      -9.1021      1.00000
      3      -7.1377      1.00000
      4      -4.3559      1.00000
      5      -1.0455      1.00000
      6       2.8290      0.23446
      7       5.2548     -0.00000
      8       7.2494     -0.00000
      9       7.3835     -0.00000
     10       9.9412      0.00000
     11       9.9726      0.00000
     12      10.8565      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4322      1.00000
      2      -9.1021      1.00000
      3      -7.1377      1.00000
      4      -4.3559      1.00000
      5      -1.0455      1.00000
      6       2.8290      0.23446
      7       5.2548     -0.00000
      8       7.2494     -0.00000
      9       7.3835     -0.00000
     10       9.9412      0.00000
     11       9.9726      0.00000
     12      10.8524      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4322      1.00000
      2      -9.1021      1.00000
      3      -7.1377      1.00000
      4      -4.3559      1.00000
      5      -1.0455      1.00000
      6       2.8290      0.23446
      7       5.2548     -0.00000
      8       7.2495     -0.00000
      9       7.3835     -0.00000
     10       9.9412      0.00000
     11       9.9726      0.00000
     12      10.8536      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2292      1.00000
      2      -7.8946      1.00000
      3      -5.9230      1.00000
      4      -3.1284      1.00000
      5       0.1485      1.00000
      6       3.8504     -0.00000
      7       5.6192     -0.00000
      8       6.4172     -0.00000
      9       6.9376     -0.00000
     10       8.0100     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2292      1.00000
      2      -7.8946      1.00000
      3      -5.9230      1.00000
      4      -3.1284      1.00000
      5       0.1485      1.00000
      6       3.8504     -0.00000
      7       5.6192     -0.00000
      8       6.4172     -0.00000
      9       6.9376     -0.00000
     10       8.0100     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2292      1.00000
      2      -7.8946      1.00000
      3      -5.9230      1.00000
      4      -3.1284      1.00000
      5       0.1485      1.00000
      6       3.8504     -0.00000
      7       5.6192     -0.00000
      8       6.4172     -0.00000
      9       6.9376     -0.00000
     10       8.0100     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2292      1.00000
      2      -7.8946      1.00000
      3      -5.9230      1.00000
      4      -3.1284      1.00000
      5       0.1485      1.00000
      6       3.8504     -0.00000
      7       5.6192     -0.00000
      8       6.4172     -0.00000
      9       6.9376     -0.00000
     10       8.0100     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2292      1.00000
      2      -7.8946      1.00000
      3      -5.9230      1.00000
      4      -3.1284      1.00000
      5       0.1485      1.00000
      6       3.8504     -0.00000
      7       5.6192     -0.00000
      8       6.4172     -0.00000
      9       6.9376     -0.00000
     10       8.0100     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2292      1.00000
      2      -7.8946      1.00000
      3      -5.9230      1.00000
      4      -3.1284      1.00000
      5       0.1485      1.00000
      6       3.8504     -0.00000
      7       5.6192     -0.00000
      8       6.4172     -0.00000
      9       6.9376     -0.00000
     10       8.0100     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.0786      1.00000
      3      -4.1018      1.00000
      4      -1.3311      1.00000
      5       1.3713      1.00000
      6       2.1589      1.00008
      7       3.1370     -0.01172
      8       4.8928     -0.00000
      9       5.6068     -0.00000
     10       7.0906     -0.00000
     11       7.4578     -0.00000
     12       8.0181     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.0786      1.00000
      3      -4.1018      1.00000
      4      -1.3311      1.00000
      5       1.3713      1.00000
      6       2.1589      1.00008
      7       3.1370     -0.01172
      8       4.8928     -0.00000
      9       5.6067     -0.00000
     10       7.0906     -0.00000
     11       7.4578     -0.00000
     12       8.0181     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.0786      1.00000
      3      -4.1018      1.00000
      4      -1.3311      1.00000
      5       1.3713      1.00000
      6       2.1589      1.00008
      7       3.1370     -0.01172
      8       4.8928     -0.00000
      9       5.6068     -0.00000
     10       7.0906     -0.00000
     11       7.4578     -0.00000
     12       8.0181     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.0786      1.00000
      3      -4.1018      1.00000
      4      -1.3311      1.00000
      5       1.3713      1.00000
      6       2.1589      1.00008
      7       3.1370     -0.01172
      8       4.8928     -0.00000
      9       5.6068     -0.00000
     10       7.0906     -0.00000
     11       7.4578     -0.00000
     12       8.0181     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.0786      1.00000
      3      -4.1018      1.00000
      4      -1.3311      1.00000
      5       1.3713      1.00000
      6       2.1589      1.00008
      7       3.1370     -0.01172
      8       4.8928     -0.00000
      9       5.6068     -0.00000
     10       7.0906     -0.00000
     11       7.4578     -0.00000
     12       8.0181     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.0786      1.00000
      3      -4.1018      1.00000
      4      -1.3311      1.00000
      5       1.3713      1.00000
      6       2.1589      1.00008
      7       3.1370     -0.01172
      8       4.8928     -0.00000
      9       5.6067     -0.00000
     10       7.0906     -0.00000
     11       7.4578     -0.00000
     12       8.0181     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9982      1.00000
      2      -3.6567      1.00000
      3      -1.9890      1.00000
      4      -1.7592      1.00000
      5      -0.6205      1.00000
      6       1.0832      1.00000
      7       1.7254      1.00000
      8       4.1082     -0.00000
      9       4.3467     -0.00000
     10       6.5887     -0.00000
     11       7.0439     -0.00000
     12       7.8122     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9982      1.00000
      2      -3.6567      1.00000
      3      -1.9890      1.00000
      4      -1.7592      1.00000
      5      -0.6205      1.00000
      6       1.0832      1.00000
      7       1.7254      1.00000
      8       4.1082     -0.00000
      9       4.3467     -0.00000
     10       6.5887     -0.00000
     11       7.0439     -0.00000
     12       7.8122     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9982      1.00000
      2      -3.6567      1.00000
      3      -1.9890      1.00000
      4      -1.7592      1.00000
      5      -0.6205      1.00000
      6       1.0832      1.00000
      7       1.7254      1.00000
      8       4.1082     -0.00000
      9       4.3467     -0.00000
     10       6.5887     -0.00000
     11       7.0439     -0.00000
     12       7.8122     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9982      1.00000
      2      -3.6567      1.00000
      3      -1.9890      1.00000
      4      -1.7592      1.00000
      5      -0.6205      1.00000
      6       1.0832      1.00000
      7       1.7254      1.00000
      8       4.1082     -0.00000
      9       4.3467     -0.00000
     10       6.5887     -0.00000
     11       7.0439     -0.00000
     12       7.8122     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9982      1.00000
      2      -3.6567      1.00000
      3      -1.9890      1.00000
      4      -1.7592      1.00000
      5      -0.6205      1.00000
      6       1.0832      1.00000
      7       1.7254      1.00000
      8       4.1082     -0.00000
      9       4.3467     -0.00000
     10       6.5887     -0.00000
     11       7.0439     -0.00000
     12       7.8122     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9982      1.00000
      2      -3.6567      1.00000
      3      -1.9890      1.00000
      4      -1.7592      1.00000
      5      -0.6205      1.00000
      6       1.0832      1.00000
      7       1.7254      1.00000
      8       4.1082     -0.00000
      9       4.3467     -0.00000
     10       6.5887     -0.00000
     11       7.0439     -0.00000
     12       7.8122     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7217      1.00000
      2      -6.3820      1.00000
      3      -4.4044      1.00000
      4      -1.6148      1.00000
      5       1.5656      1.00000
      6       4.0112     -0.00000
      7       4.2683     -0.00000
      8       5.2881     -0.00000
      9       5.5127     -0.00000
     10       5.9850     -0.00000
     11       7.0953     -0.00000
     12       7.3951     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7217      1.00000
      2      -6.3820      1.00000
      3      -4.4044      1.00000
      4      -1.6148      1.00000
      5       1.5656      1.00000
      6       4.0112     -0.00000
      7       4.2683     -0.00000
      8       5.2881     -0.00000
      9       5.5127     -0.00000
     10       5.9850     -0.00000
     11       7.0953     -0.00000
     12       7.3951     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7217      1.00000
      2      -6.3820      1.00000
      3      -4.4044      1.00000
      4      -1.6148      1.00000
      5       1.5656      1.00000
      6       4.0112     -0.00000
      7       4.2683     -0.00000
      8       5.2881     -0.00000
      9       5.5127     -0.00000
     10       5.9850     -0.00000
     11       7.0953     -0.00000
     12       7.3951     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6034      1.00000
      2      -4.2612      1.00000
      3      -2.2987      1.00000
      4       0.1121      1.00000
      5       0.6610      1.00000
      6       1.9022      1.00000
      7       3.1708     -0.00714
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8302     -0.00000
     11       6.3496     -0.00000
     12       6.8973     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6034      1.00000
      2      -4.2612      1.00000
      3      -2.2987      1.00000
      4       0.1121      1.00000
      5       0.6610      1.00000
      6       1.9022      1.00000
      7       3.1708     -0.00714
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8302     -0.00000
     11       6.3496     -0.00000
     12       6.8973     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6034      1.00000
      2      -4.2612      1.00000
      3      -2.2987      1.00000
      4       0.1121      1.00000
      5       0.6610      1.00000
      6       1.9022      1.00000
      7       3.1708     -0.00714
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8302     -0.00000
     11       6.3496     -0.00000
     12       6.8973     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6034      1.00000
      2      -4.2612      1.00000
      3      -2.2987      1.00000
      4       0.1121      1.00000
      5       0.6610      1.00000
      6       1.9022      1.00000
      7       3.1708     -0.00714
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8302     -0.00000
     11       6.3496     -0.00000
     12       6.8973     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6034      1.00000
      2      -4.2612      1.00000
      3      -2.2987      1.00000
      4       0.1121      1.00000
      5       0.6610      1.00000
      6       1.9022      1.00000
      7       3.1708     -0.00714
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8302     -0.00000
     11       6.3496     -0.00000
     12       6.8973     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6034      1.00000
      2      -4.2612      1.00000
      3      -2.2987      1.00000
      4       0.1121      1.00000
      5       0.6610      1.00000
      6       1.9022      1.00000
      7       3.1708     -0.00714
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8302     -0.00000
     11       6.3496     -0.00000
     12       6.8973     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8981      1.00000
      2      -2.8594      1.00000
      3      -1.5947      1.00000
      4      -1.5623      1.00000
      5       0.0509      1.00000
      6       0.9184      1.00000
      7       2.7110      0.71776
      8       2.9706     -0.02913
      9       3.8370     -0.00000
     10       4.7706     -0.00000
     11       6.1535     -0.00000
     12       6.4671     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8981      1.00000
      2      -2.8594      1.00000
      3      -1.5947      1.00000
      4      -1.5623      1.00000
      5       0.0509      1.00000
      6       0.9184      1.00000
      7       2.7110      0.71777
      8       2.9706     -0.02913
      9       3.8370     -0.00000
     10       4.7706     -0.00000
     11       6.1535     -0.00000
     12       6.4671     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8981      1.00000
      2      -2.8594      1.00000
      3      -1.5947      1.00000
      4      -1.5623      1.00000
      5       0.0509      1.00000
      6       0.9184      1.00000
      7       2.7110      0.71776
      8       2.9706     -0.02913
      9       3.8370     -0.00000
     10       4.7706     -0.00000
     11       6.1535     -0.00000
     12       6.4671     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1783      1.00000
      2      -1.8580      1.00000
      3      -0.2165      1.00000
      4      -0.1796      1.00000
      5      -0.0640      1.00000
      6       0.9771      1.00000
      7       1.2734      1.00000
      8       2.4497      1.02480
      9       3.6625     -0.00000
     10       3.8166     -0.00000
     11       5.9471     -0.00000
     12       6.1185     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1783      1.00000
      2      -1.8580      1.00000
      3      -0.2165      1.00000
      4      -0.1796      1.00000
      5      -0.0640      1.00000
      6       0.9771      1.00000
      7       1.2734      1.00000
      8       2.4497      1.02480
      9       3.6625     -0.00000
     10       3.8166     -0.00000
     11       5.9471     -0.00000
     12       6.0803     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1783      1.00000
      2      -1.8580      1.00000
      3      -0.2165      1.00000
      4      -0.1796      1.00000
      5      -0.0640      1.00000
      6       0.9771      1.00000
      7       1.2734      1.00000
      8       2.4497      1.02480
      9       3.6625     -0.00000
     10       3.8166     -0.00000
     11       5.9471     -0.00000
     12       6.1178     -0.00000
 Fermi energy:         2.7626751373

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3334      1.00000
      2     -10.0064      1.00000
      3      -8.0480      1.00000
      4      -5.2825      1.00000
      5      -1.9546      1.00000
      6       1.9483      1.00000
      7       4.4957     -0.00000
      8       6.5206     -0.00000
      9       6.6803     -0.00000
     10      10.8119      0.00000
     11      10.8544      0.00000
     12      15.5965      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0330      1.00000
      2      -9.7050      1.00000
      3      -7.7446      1.00000
      4      -4.9730      1.00000
      5      -1.6506      1.00000
      6       2.2502      1.00088
      7       4.7524     -0.00000
      8       6.7702     -0.00000
      9       6.9243     -0.00000
     10      10.9558      0.00000
     11      11.0693      0.00000
     12      11.9929      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0330      1.00000
      2      -9.7050      1.00000
      3      -7.7446      1.00000
      4      -4.9730      1.00000
      5      -1.6506      1.00000
      6       2.2502      1.00088
      7       4.7524     -0.00000
      8       6.7702     -0.00000
      9       6.9243     -0.00000
     10      10.9558      0.00000
     11      11.0693      0.00000
     12      11.9929      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0330      1.00000
      2      -9.7050      1.00000
      3      -7.7446      1.00000
      4      -4.9730      1.00000
      5      -1.6506      1.00000
      6       2.2502      1.00088
      7       4.7524     -0.00000
      8       6.7702     -0.00000
      9       6.9243     -0.00000
     10      10.9558      0.00000
     11      11.0693      0.00000
     12      11.9929      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1316      1.00000
      2      -8.8004      1.00000
      3      -6.8341      1.00000
      4      -4.0483      1.00000
      5      -0.7447      1.00000
      6       3.1031     -0.01838
      7       5.4883     -0.00000
      8       7.2283     -0.00000
      9       7.5755     -0.00000
     10       8.1038     -0.00000
     11       8.7759      0.00000
     12      10.4243      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1316      1.00000
      2      -8.8004      1.00000
      3      -6.8341      1.00000
      4      -4.0483      1.00000
      5      -0.7447      1.00000
      6       3.1031     -0.01838
      7       5.4883     -0.00000
      8       7.2283     -0.00000
      9       7.5755     -0.00000
     10       8.1038     -0.00000
     11       8.7759      0.00000
     12      10.4243      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1316      1.00000
      2      -8.8004      1.00000
      3      -6.8341      1.00000
      4      -4.0483      1.00000
      5      -0.7447      1.00000
      6       3.1031     -0.01838
      7       5.4883     -0.00000
      8       7.2283     -0.00000
      9       7.5755     -0.00000
     10       8.1038     -0.00000
     11       8.7759      0.00000
     12      10.4243      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6269      1.00000
      2      -7.2898      1.00000
      3      -5.3154      1.00000
      4      -2.5218      1.00000
      5       0.7161      1.00000
      6       3.2839     -0.00073
      7       4.5073     -0.00000
      8       5.0006     -0.00000
      9       6.4607     -0.00000
     10       6.9382     -0.00000
     11       8.6987      0.00000
     12       9.0036      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6269      1.00000
      2      -7.2898      1.00000
      3      -5.3154      1.00000
      4      -2.5218      1.00000
      5       0.7161      1.00000
      6       3.2839     -0.00073
      7       4.5073     -0.00000
      8       5.0006     -0.00000
      9       6.4608     -0.00000
     10       6.9382     -0.00000
     11       8.6986      0.00000
     12       9.0014      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6269      1.00000
      2      -7.2898      1.00000
      3      -5.3154      1.00000
      4      -2.5218      1.00000
      5       0.7161      1.00000
      6       3.2839     -0.00073
      7       4.5073     -0.00000
      8       5.0006     -0.00000
      9       6.4608     -0.00000
     10       6.9382     -0.00000
     11       8.6986      0.00000
     12       8.9792      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5129      1.00000
      2      -5.1685      1.00000
      3      -3.1994      1.00000
      4      -0.7566      1.00000
      5      -0.2217      1.00000
      6       1.0681      1.00000
      7       2.8581      0.14202
      8       3.0713     -0.02560
      9       5.5219     -0.00000
     10       6.4860     -0.00000
     11       8.2681      0.00000
     12       8.6816      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5129      1.00000
      2      -5.1685      1.00000
      3      -3.1994      1.00000
      4      -0.7566      1.00000
      5      -0.2217      1.00000
      6       1.0681      1.00000
      7       2.8581      0.14202
      8       3.0713     -0.02560
      9       5.5219     -0.00000
     10       6.4860     -0.00000
     11       8.2681      0.00000
     12       8.6817      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5129      1.00000
      2      -5.1685      1.00000
      3      -3.1994      1.00000
      4      -0.7566      1.00000
      5      -0.2217      1.00000
      6       1.0681      1.00000
      7       2.8581      0.14202
      8       3.0713     -0.02560
      9       5.5219     -0.00000
     10       6.4860     -0.00000
     11       8.2681      0.00000
     12       8.6816      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8035      1.00000
      2      -3.7731      1.00000
      3      -2.4948      1.00000
      4      -2.4478      1.00000
      5      -0.8087      1.00000
      6       0.0396      1.00000
      7       2.3549      1.00701
      8       2.6130      0.97593
      9       5.2583     -0.00000
     10       5.6506     -0.00000
     11       8.4113      0.00000
     12       8.9887      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8035      1.00000
      2      -3.7731      1.00000
      3      -2.4948      1.00000
      4      -2.4478      1.00000
      5      -0.8087      1.00000
      6       0.0396      1.00000
      7       2.3549      1.00701
      8       2.6130      0.97593
      9       5.2583     -0.00000
     10       5.6506     -0.00000
     11       8.4113      0.00000
     12       8.9887      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8035      1.00000
      2      -3.7731      1.00000
      3      -2.4948      1.00000
      4      -2.4478      1.00000
      5      -0.8087      1.00000
      6       0.0396      1.00000
      7       2.3549      1.00701
      8       2.6130      0.97593
      9       5.2583     -0.00000
     10       5.6506     -0.00000
     11       8.4113      0.00000
     12       8.9887      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4322      1.00000
      2      -9.1021      1.00000
      3      -7.1377      1.00000
      4      -4.3559      1.00000
      5      -1.0455      1.00000
      6       2.8290      0.23447
      7       5.2548     -0.00000
      8       7.2494     -0.00000
      9       7.3835     -0.00000
     10       9.9412      0.00000
     11       9.9726      0.00000
     12      10.8489      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4322      1.00000
      2      -9.1021      1.00000
      3      -7.1377      1.00000
      4      -4.3559      1.00000
      5      -1.0455      1.00000
      6       2.8290      0.23447
      7       5.2548     -0.00000
      8       7.2494     -0.00000
      9       7.3835     -0.00000
     10       9.9412      0.00000
     11       9.9726      0.00000
     12      10.8456      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4322      1.00000
      2      -9.1021      1.00000
      3      -7.1377      1.00000
      4      -4.3559      1.00000
      5      -1.0455      1.00000
      6       2.8290      0.23447
      7       5.2548     -0.00000
      8       7.2494     -0.00000
      9       7.3835     -0.00000
     10       9.9412      0.00000
     11       9.9726      0.00000
     12      10.8474      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2292      1.00000
      2      -7.8946      1.00000
      3      -5.9230      1.00000
      4      -3.1284      1.00000
      5       0.1485      1.00000
      6       3.8504     -0.00000
      7       5.6192     -0.00000
      8       6.4172     -0.00000
      9       6.9376     -0.00000
     10       8.0100     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2292      1.00000
      2      -7.8946      1.00000
      3      -5.9230      1.00000
      4      -3.1284      1.00000
      5       0.1485      1.00000
      6       3.8504     -0.00000
      7       5.6192     -0.00000
      8       6.4172     -0.00000
      9       6.9376     -0.00000
     10       8.0100     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2292      1.00000
      2      -7.8946      1.00000
      3      -5.9230      1.00000
      4      -3.1284      1.00000
      5       0.1485      1.00000
      6       3.8504     -0.00000
      7       5.6192     -0.00000
      8       6.4172     -0.00000
      9       6.9376     -0.00000
     10       8.0100     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2292      1.00000
      2      -7.8946      1.00000
      3      -5.9230      1.00000
      4      -3.1284      1.00000
      5       0.1485      1.00000
      6       3.8504     -0.00000
      7       5.6192     -0.00000
      8       6.4172     -0.00000
      9       6.9376     -0.00000
     10       8.0100     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2292      1.00000
      2      -7.8946      1.00000
      3      -5.9230      1.00000
      4      -3.1284      1.00000
      5       0.1485      1.00000
      6       3.8504     -0.00000
      7       5.6192     -0.00000
      8       6.4172     -0.00000
      9       6.9376     -0.00000
     10       8.0100     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2292      1.00000
      2      -7.8946      1.00000
      3      -5.9230      1.00000
      4      -3.1284      1.00000
      5       0.1485      1.00000
      6       3.8504     -0.00000
      7       5.6192     -0.00000
      8       6.4172     -0.00000
      9       6.9376     -0.00000
     10       8.0100     -0.00000
     11       8.3986      0.00000
     12       8.5537      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.0786      1.00000
      3      -4.1018      1.00000
      4      -1.3311      1.00000
      5       1.3713      1.00000
      6       2.1589      1.00008
      7       3.1370     -0.01172
      8       4.8928     -0.00000
      9       5.6067     -0.00000
     10       7.0906     -0.00000
     11       7.4578     -0.00000
     12       8.0181     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.0786      1.00000
      3      -4.1018      1.00000
      4      -1.3311      1.00000
      5       1.3713      1.00000
      6       2.1589      1.00008
      7       3.1370     -0.01172
      8       4.8928     -0.00000
      9       5.6067     -0.00000
     10       7.0906     -0.00000
     11       7.4578     -0.00000
     12       8.0181     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.0786      1.00000
      3      -4.1018      1.00000
      4      -1.3311      1.00000
      5       1.3713      1.00000
      6       2.1589      1.00008
      7       3.1370     -0.01172
      8       4.8928     -0.00000
      9       5.6067     -0.00000
     10       7.0906     -0.00000
     11       7.4578     -0.00000
     12       8.0181     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.0786      1.00000
      3      -4.1018      1.00000
      4      -1.3311      1.00000
      5       1.3713      1.00000
      6       2.1589      1.00008
      7       3.1370     -0.01172
      8       4.8928     -0.00000
      9       5.6067     -0.00000
     10       7.0906     -0.00000
     11       7.4578     -0.00000
     12       8.0181     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.0786      1.00000
      3      -4.1018      1.00000
      4      -1.3311      1.00000
      5       1.3713      1.00000
      6       2.1589      1.00008
      7       3.1370     -0.01172
      8       4.8928     -0.00000
      9       5.6067     -0.00000
     10       7.0906     -0.00000
     11       7.4578     -0.00000
     12       8.0181     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.0786      1.00000
      3      -4.1018      1.00000
      4      -1.3311      1.00000
      5       1.3713      1.00000
      6       2.1589      1.00008
      7       3.1370     -0.01172
      8       4.8928     -0.00000
      9       5.6067     -0.00000
     10       7.0906     -0.00000
     11       7.4578     -0.00000
     12       8.0181     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9982      1.00000
      2      -3.6567      1.00000
      3      -1.9890      1.00000
      4      -1.7592      1.00000
      5      -0.6205      1.00000
      6       1.0832      1.00000
      7       1.7254      1.00000
      8       4.1082     -0.00000
      9       4.3467     -0.00000
     10       6.5887     -0.00000
     11       7.0439     -0.00000
     12       7.8122     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9982      1.00000
      2      -3.6567      1.00000
      3      -1.9890      1.00000
      4      -1.7592      1.00000
      5      -0.6205      1.00000
      6       1.0832      1.00000
      7       1.7254      1.00000
      8       4.1082     -0.00000
      9       4.3467     -0.00000
     10       6.5887     -0.00000
     11       7.0439     -0.00000
     12       7.8122     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9982      1.00000
      2      -3.6567      1.00000
      3      -1.9890      1.00000
      4      -1.7592      1.00000
      5      -0.6205      1.00000
      6       1.0832      1.00000
      7       1.7254      1.00000
      8       4.1082     -0.00000
      9       4.3467     -0.00000
     10       6.5887     -0.00000
     11       7.0439     -0.00000
     12       7.8122     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9982      1.00000
      2      -3.6567      1.00000
      3      -1.9890      1.00000
      4      -1.7592      1.00000
      5      -0.6205      1.00000
      6       1.0832      1.00000
      7       1.7254      1.00000
      8       4.1082     -0.00000
      9       4.3467     -0.00000
     10       6.5887     -0.00000
     11       7.0439     -0.00000
     12       7.8122     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9982      1.00000
      2      -3.6567      1.00000
      3      -1.9890      1.00000
      4      -1.7592      1.00000
      5      -0.6205      1.00000
      6       1.0832      1.00000
      7       1.7254      1.00000
      8       4.1082     -0.00000
      9       4.3467     -0.00000
     10       6.5887     -0.00000
     11       7.0439     -0.00000
     12       7.8122     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9982      1.00000
      2      -3.6567      1.00000
      3      -1.9890      1.00000
      4      -1.7592      1.00000
      5      -0.6205      1.00000
      6       1.0832      1.00000
      7       1.7254      1.00000
      8       4.1082     -0.00000
      9       4.3467     -0.00000
     10       6.5887     -0.00000
     11       7.0439     -0.00000
     12       7.8122     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7217      1.00000
      2      -6.3820      1.00000
      3      -4.4044      1.00000
      4      -1.6148      1.00000
      5       1.5656      1.00000
      6       4.0112     -0.00000
      7       4.2683     -0.00000
      8       5.2881     -0.00000
      9       5.5127     -0.00000
     10       5.9850     -0.00000
     11       7.0953     -0.00000
     12       7.3951     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7217      1.00000
      2      -6.3820      1.00000
      3      -4.4044      1.00000
      4      -1.6148      1.00000
      5       1.5656      1.00000
      6       4.0112     -0.00000
      7       4.2683     -0.00000
      8       5.2881     -0.00000
      9       5.5127     -0.00000
     10       5.9850     -0.00000
     11       7.0953     -0.00000
     12       7.3951     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7217      1.00000
      2      -6.3820      1.00000
      3      -4.4044      1.00000
      4      -1.6148      1.00000
      5       1.5656      1.00000
      6       4.0112     -0.00000
      7       4.2683     -0.00000
      8       5.2881     -0.00000
      9       5.5127     -0.00000
     10       5.9850     -0.00000
     11       7.0953     -0.00000
     12       7.3951     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6034      1.00000
      2      -4.2612      1.00000
      3      -2.2987      1.00000
      4       0.1121      1.00000
      5       0.6610      1.00000
      6       1.9022      1.00000
      7       3.1708     -0.00714
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8302     -0.00000
     11       6.3496     -0.00000
     12       6.8973     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6034      1.00000
      2      -4.2612      1.00000
      3      -2.2987      1.00000
      4       0.1121      1.00000
      5       0.6610      1.00000
      6       1.9022      1.00000
      7       3.1708     -0.00714
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8302     -0.00000
     11       6.3496     -0.00000
     12       6.8973     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6034      1.00000
      2      -4.2612      1.00000
      3      -2.2987      1.00000
      4       0.1121      1.00000
      5       0.6610      1.00000
      6       1.9022      1.00000
      7       3.1708     -0.00714
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8302     -0.00000
     11       6.3496     -0.00000
     12       6.8973     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6034      1.00000
      2      -4.2612      1.00000
      3      -2.2987      1.00000
      4       0.1121      1.00000
      5       0.6610      1.00000
      6       1.9022      1.00000
      7       3.1708     -0.00714
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8302     -0.00000
     11       6.3496     -0.00000
     12       6.8973     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6034      1.00000
      2      -4.2612      1.00000
      3      -2.2987      1.00000
      4       0.1121      1.00000
      5       0.6610      1.00000
      6       1.9022      1.00000
      7       3.1708     -0.00714
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8302     -0.00000
     11       6.3496     -0.00000
     12       6.8973     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6034      1.00000
      2      -4.2612      1.00000
      3      -2.2987      1.00000
      4       0.1121      1.00000
      5       0.6610      1.00000
      6       1.9022      1.00000
      7       3.1708     -0.00714
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8302     -0.00000
     11       6.3496     -0.00000
     12       6.8973     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8981      1.00000
      2      -2.8594      1.00000
      3      -1.5947      1.00000
      4      -1.5623      1.00000
      5       0.0509      1.00000
      6       0.9184      1.00000
      7       2.7110      0.71776
      8       2.9706     -0.02913
      9       3.8370     -0.00000
     10       4.7706     -0.00000
     11       6.1535     -0.00000
     12       6.4671     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8981      1.00000
      2      -2.8594      1.00000
      3      -1.5947      1.00000
      4      -1.5623      1.00000
      5       0.0509      1.00000
      6       0.9184      1.00000
      7       2.7110      0.71776
      8       2.9706     -0.02913
      9       3.8370     -0.00000
     10       4.7706     -0.00000
     11       6.1535     -0.00000
     12       6.4671     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8981      1.00000
      2      -2.8594      1.00000
      3      -1.5947      1.00000
      4      -1.5623      1.00000
      5       0.0509      1.00000
      6       0.9184      1.00000
      7       2.7110      0.71775
      8       2.9706     -0.02913
      9       3.8370     -0.00000
     10       4.7706     -0.00000
     11       6.1535     -0.00000
     12       6.4671     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1783      1.00000
      2      -1.8580      1.00000
      3      -0.2165      1.00000
      4      -0.1796      1.00000
      5      -0.0640      1.00000
      6       0.9771      1.00000
      7       1.2734      1.00000
      8       2.4497      1.02480
      9       3.6625     -0.00000
     10       3.8166     -0.00000
     11       5.9471     -0.00000
     12       6.1352     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1783      1.00000
      2      -1.8580      1.00000
      3      -0.2165      1.00000
      4      -0.1796      1.00000
      5      -0.0640      1.00000
      6       0.9771      1.00000
      7       1.2734      1.00000
      8       2.4497      1.02480
      9       3.6625     -0.00000
     10       3.8166     -0.00000
     11       5.9471     -0.00000
     12       6.1482     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1783      1.00000
      2      -1.8580      1.00000
      3      -0.2165      1.00000
      4      -0.1796      1.00000
      5      -0.0640      1.00000
      6       0.9771      1.00000
      7       1.2734      1.00000
      8       2.4497      1.02480
      9       3.6625     -0.00000
     10       3.8166     -0.00000
     11       5.9471     -0.00000
     12       6.1580     -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
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.802  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.802  23.557  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.405 -62.171   0.000  -0.125  -0.000  -0.000  -0.014   0.000
-62.171  33.205  -0.000   0.058   0.000   0.000   0.009  -0.000
  0.000  -0.000   2.099   0.000   0.000  -0.326  -0.000  -0.000
 -0.125   0.058   0.000   1.663  -0.000  -0.000  -0.255   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
 -0.014   0.009  -0.000  -0.255   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      0.0014: real time      0.0014
    FORHF :  cpu time    115.0658: real time    115.9761
    FORNL :  cpu time      0.3447: real time      0.3503
    FORCOR:  cpu time      1.8863: real time      1.8977
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.151E-05 -.657E-06 0.155E+03   0.411E-13 0.248E-13 -.154E+03   0.901E-06 -.177E-07 -.113E+01
   -.108E-04 0.168E-05 0.508E+02   -.137E-12 -.801E-13 -.512E+02   0.111E-04 -.119E-05 0.533E+00
   -.548E-05 0.367E-05 -.526E+02   0.138E-12 0.832E-13 0.528E+02   0.756E-05 -.423E-05 -.246E+00
   0.606E-05 -.621E-06 -.153E+03   -.423E-13 -.229E-13 0.153E+03   -.654E-05 0.266E-06 0.829E+00
 -----------------------------------------------------------------------------------------------
   -.106E-04 0.527E-05 -.208E-01   0.721E-15 0.484E-14 0.000E+00   0.131E-04 -.517E-05 -.866E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.157738
      1.42873      0.82488      2.33311        -0.000000      0.000001      0.148977
      2.85746      1.64976      4.66010         0.000002     -0.000000     -0.008449
      0.00000      0.00000      7.05738        -0.000001     -0.000000      0.017210
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000000     -0.029154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97651367 eV

  energy  without entropy=      -10.97698322  energy(sigma->0) =      -10.97667019
 
 d Force = 0.1924395E-05[ 0.189E-05, 0.195E-05]  d Energy = 0.9023206E-06 0.102E-05
 d Force = 0.4440720E-01[ 0.444E-01, 0.444E-01]  d Ewald  = 0.4440720E-01-0.279E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8806: real time      1.8925


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.177E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0045
 eigenvalue spectrum of G is  0.0045


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0509
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0338: real time      0.0340
    POTLOK:  cpu time      1.8796: real time      1.8920
    EDDIAG:  cpu time    156.0518: real time    157.4321
    CHARGE:  cpu time      0.1557: real time      0.1571
 writing wavefunctions
     LOOP+:  cpu time   1698.7993: real time   1714.0853


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6503: real time      0.6561
    SETDIJ:  cpu time      1.2363: real time      1.2417
    TRIAL :  cpu time    156.2302: real time    157.6297
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    158.2789: real time    159.6924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1011340E-02  (-0.3163702E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0021037 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99804663
  -Hartree energ DENC   =      -500.32937371
  -exchange      EXHF   =        26.41829642
  -V(xc)+E(xc)   XCENC  =       -66.91522289
  PAW double counting   =     81928.32028309   -81847.55271780
  entropy T*S    EENTRO =         0.00049285
  eigenvalues    EBANDS =       -34.82466678
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97549614 eV

  energy without entropy =      -10.97598899  energy(sigma->0) =      -10.97566042
  exchange ACFDT corr.  =        -0.00174867  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2350: real time      1.2410
    TRIAL :  cpu time    156.1662: real time    157.5703
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1565: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    158.2038: real time    159.6215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7038193E-03  (-0.7426610E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0021035 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99804663
  -Hartree energ DENC   =      -500.35284169
  -exchange      EXHF   =        26.41875995
  -V(xc)+E(xc)   XCENC  =       -66.91510196
  PAW double counting   =     81926.17322266   -81845.40564834
  entropy T*S    EENTRO =         0.00048907
  eigenvalues    EBANDS =       -34.80256321
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97619996 eV

  energy without entropy =      -10.97668903  energy(sigma->0) =      -10.97636298
  exchange ACFDT corr.  =        -0.00171240  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6498
    SETDIJ:  cpu time      1.2355: real time      1.2413
    TRIAL :  cpu time    155.8902: real time    157.2982
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.9288: real time    159.3499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6848639E-04  (-0.8152283E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0021039 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99804663
  -Hartree energ DENC   =      -500.34914971
  -exchange      EXHF   =        26.41871778
  -V(xc)+E(xc)   XCENC  =       -66.91511605
  PAW double counting   =     81926.58437383   -81845.81679996
  entropy T*S    EENTRO =         0.00045272
  eigenvalues    EBANDS =       -34.80626321
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97626845 eV

  energy without entropy =      -10.97672117  energy(sigma->0) =      -10.97641935
  exchange ACFDT corr.  =        -0.00171441  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6500
    SETDIJ:  cpu time      1.2373: real time      1.2426
    TRIAL :  cpu time    156.4500: real time    157.8519
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1563: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time    158.4904: real time    159.9056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1560219E-03  (-0.3794336E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0021038 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99804663
  -Hartree energ DENC   =      -500.33479815
  -exchange      EXHF   =        26.41844933
  -V(xc)+E(xc)   XCENC  =       -66.91518954
  PAW double counting   =     81928.05921174   -81847.29165795
  entropy T*S    EENTRO =         0.00045600
  eigenvalues    EBANDS =       -34.82037241
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97642447 eV

  energy without entropy =      -10.97688047  energy(sigma->0) =      -10.97657647
  exchange ACFDT corr.  =        -0.00173397  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2370: real time      1.2429
    TRIAL :  cpu time    156.2551: real time    157.6634
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1558: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    158.2941: real time    159.7161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3395359E-04  (-0.2094448E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0021034 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99804663
  -Hartree energ DENC   =      -500.33697249
  -exchange      EXHF   =        26.41847630
  -V(xc)+E(xc)   XCENC  =       -66.91518246
  PAW double counting   =     81928.04744498   -81847.27989433
  entropy T*S    EENTRO =         0.00047511
  eigenvalues    EBANDS =       -34.81826620
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97645842 eV

  energy without entropy =      -10.97693354  energy(sigma->0) =      -10.97661679
  exchange ACFDT corr.  =        -0.00173220  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2357: real time      1.2414
    TRIAL :  cpu time    155.9142: real time    157.3108
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1569: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time    157.9529: real time    159.3623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3410384E-04  (-0.1566819E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0021034 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99804663
  -Hartree energ DENC   =      -500.34485565
  -exchange      EXHF   =        26.41861715
  -V(xc)+E(xc)   XCENC  =       -66.91514535
  PAW double counting   =     81927.38087971   -81846.61330589
  entropy T*S    EENTRO =         0.00047312
  eigenvalues    EBANDS =       -34.81063740
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649253 eV

  energy without entropy =      -10.97696565  energy(sigma->0) =      -10.97665023
  exchange ACFDT corr.  =        -0.00172189  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6497
    SETDIJ:  cpu time      1.2377: real time      1.2432
    TRIAL :  cpu time    156.4728: real time    157.8727
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    158.5129: real time    159.9260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1351679E-04  (-0.5397325E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0021034 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99804663
  -Hartree energ DENC   =      -500.34405054
  -exchange      EXHF   =        26.41860774
  -V(xc)+E(xc)   XCENC  =       -66.91514803
  PAW double counting   =     81927.53183024   -81846.76425919
  entropy T*S    EENTRO =         0.00046326
  eigenvalues    EBANDS =       -34.81143917
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650604 eV

  energy without entropy =      -10.97696930  energy(sigma->0) =      -10.97666046
  exchange ACFDT corr.  =        -0.00172295  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6492
    SETDIJ:  cpu time      1.2362: real time      1.2417
    TRIAL :  cpu time    156.5863: real time    157.9911
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time    155.6925: real time    157.0916
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    314.3174: real time    317.1343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7136594E-05  (-0.5763007E-05)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0021033 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99804663
  -Hartree energ DENC   =      -500.33992433
  -exchange      EXHF   =        26.41854985
  -V(xc)+E(xc)   XCENC  =       -66.91516607
  PAW double counting   =     81928.00306324   -81847.23550398
  entropy T*S    EENTRO =         0.00046449
  eigenvalues    EBANDS =       -34.81546467
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97651318 eV

  energy without entropy =      -10.97697767  energy(sigma->0) =      -10.97666801
  exchange ACFDT corr.  =        -0.00172825  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0844


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4885       2 -70.3998       3 -70.3963       4 -70.4806
 
 
 
 E-fermi :   2.7627     XC(G=0):  -4.7911     alpha+bet : -8.1680

 Fermi energy:         2.7626638655

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3358      1.00000
      2     -10.0050      1.00000
      3      -8.0469      1.00000
      4      -5.2831      1.00000
      5      -1.9549      1.00000
      6       1.9489      1.00000
      7       4.4955     -0.00000
      8       6.5207     -0.00000
      9       6.6802     -0.00000
     10      10.8115      0.00000
     11      10.8548      0.00000
     12      15.5682      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0355      1.00000
      2      -9.7037      1.00000
      3      -7.7434      1.00000
      4      -4.9736      1.00000
      5      -1.6509      1.00000
      6       2.2508      1.00088
      7       4.7523     -0.00000
      8       6.7702     -0.00000
      9       6.9243     -0.00000
     10      10.9555      0.00000
     11      11.0694      0.00000
     12      11.9906      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0355      1.00000
      2      -9.7037      1.00000
      3      -7.7434      1.00000
      4      -4.9736      1.00000
      5      -1.6509      1.00000
      6       2.2508      1.00088
      7       4.7523     -0.00000
      8       6.7702     -0.00000
      9       6.9243     -0.00000
     10      10.9555      0.00000
     11      11.0694      0.00000
     12      11.9906      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0355      1.00000
      2      -9.7037      1.00000
      3      -7.7434      1.00000
      4      -4.9736      1.00000
      5      -1.6509      1.00000
      6       2.2508      1.00088
      7       4.7523     -0.00000
      8       6.7702     -0.00000
      9       6.9243     -0.00000
     10      10.9555      0.00000
     11      11.0694      0.00000
     12      11.9906      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1341      1.00000
      2      -8.7991      1.00000
      3      -6.8329      1.00000
      4      -4.0489      1.00000
      5      -0.7450      1.00000
      6       3.1036     -0.01840
      7       5.4881     -0.00000
      8       7.2272     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4255      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1341      1.00000
      2      -8.7991      1.00000
      3      -6.8329      1.00000
      4      -4.0489      1.00000
      5      -0.7450      1.00000
      6       3.1036     -0.01840
      7       5.4881     -0.00000
      8       7.2272     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4255      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1341      1.00000
      2      -8.7991      1.00000
      3      -6.8329      1.00000
      4      -4.0489      1.00000
      5      -0.7450      1.00000
      6       3.1036     -0.01840
      7       5.4881     -0.00000
      8       7.2272     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4255      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6294      1.00000
      2      -7.2885      1.00000
      3      -5.3142      1.00000
      4      -2.5224      1.00000
      5       0.7158      1.00000
      6       3.2818     -0.00073
      7       4.5073     -0.00000
      8       5.0022     -0.00000
      9       6.4619     -0.00000
     10       6.9381     -0.00000
     11       8.6985      0.00000
     12       8.9545      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6294      1.00000
      2      -7.2885      1.00000
      3      -5.3142      1.00000
      4      -2.5224      1.00000
      5       0.7158      1.00000
      6       3.2818     -0.00073
      7       4.5073     -0.00000
      8       5.0022     -0.00000
      9       6.4619     -0.00000
     10       6.9381     -0.00000
     11       8.6985      0.00000
     12       8.9560      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6294      1.00000
      2      -7.2885      1.00000
      3      -5.3142      1.00000
      4      -2.5224      1.00000
      5       0.7158      1.00000
      6       3.2818     -0.00073
      7       4.5073     -0.00000
      8       5.0022     -0.00000
      9       6.4619     -0.00000
     10       6.9381     -0.00000
     11       8.6985      0.00000
     12       8.9556      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5155      1.00000
      2      -5.1672      1.00000
      3      -3.1982      1.00000
      4      -0.7586      1.00000
      5      -0.2223      1.00000
      6       1.0689      1.00000
      7       2.8585      0.14207
      8       3.0719     -0.02562
      9       5.5214     -0.00000
     10       6.4865     -0.00000
     11       8.2678      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5155      1.00000
      2      -5.1672      1.00000
      3      -3.1982      1.00000
      4      -0.7586      1.00000
      5      -0.2223      1.00000
      6       1.0689      1.00000
      7       2.8585      0.14207
      8       3.0719     -0.02562
      9       5.5214     -0.00000
     10       6.4865     -0.00000
     11       8.2678      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5155      1.00000
      2      -5.1672      1.00000
      3      -3.1982      1.00000
      4      -0.7586      1.00000
      5      -0.2223      1.00000
      6       1.0689      1.00000
      7       2.8585      0.14207
      8       3.0719     -0.02562
      9       5.5214     -0.00000
     10       6.4865     -0.00000
     11       8.2678      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8063      1.00000
      2      -3.7756      1.00000
      3      -2.4971      1.00000
      4      -2.4426      1.00000
      5      -0.8073      1.00000
      6       0.0405      1.00000
      7       2.3544      1.00701
      8       2.6125      0.97597
      9       5.2583     -0.00000
     10       5.6500     -0.00000
     11       8.4118      0.00000
     12       8.9890      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8063      1.00000
      2      -3.7756      1.00000
      3      -2.4971      1.00000
      4      -2.4426      1.00000
      5      -0.8073      1.00000
      6       0.0405      1.00000
      7       2.3544      1.00701
      8       2.6125      0.97597
      9       5.2583     -0.00000
     10       5.6500     -0.00000
     11       8.4118      0.00000
     12       8.9890      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8063      1.00000
      2      -3.7756      1.00000
      3      -2.4971      1.00000
      4      -2.4426      1.00000
      5      -0.8073      1.00000
      6       0.0405      1.00000
      7       2.3544      1.00701
      8       2.6125      0.97597
      9       5.2583     -0.00000
     10       5.6500     -0.00000
     11       8.4118      0.00000
     12       8.9890      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4346      1.00000
      2      -9.1008      1.00000
      3      -7.1365      1.00000
      4      -4.3565      1.00000
      5      -1.0458      1.00000
      6       2.8295      0.23481
      7       5.2546     -0.00000
      8       7.2495     -0.00000
      9       7.3833     -0.00000
     10       9.9355      0.00000
     11       9.9731      0.00000
     12      10.8519      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4346      1.00000
      2      -9.1008      1.00000
      3      -7.1365      1.00000
      4      -4.3565      1.00000
      5      -1.0458      1.00000
      6       2.8295      0.23481
      7       5.2546     -0.00000
      8       7.2495     -0.00000
      9       7.3833     -0.00000
     10       9.9355      0.00000
     11       9.9730      0.00000
     12      10.8519      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4346      1.00000
      2      -9.1008      1.00000
      3      -7.1365      1.00000
      4      -4.3565      1.00000
      5      -1.0458      1.00000
      6       2.8295      0.23481
      7       5.2546     -0.00000
      8       7.2495     -0.00000
      9       7.3833     -0.00000
     10       9.9355      0.00000
     11       9.9730      0.00000
     12      10.8537      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8933      1.00000
      3      -5.9218      1.00000
      4      -3.1290      1.00000
      5       0.1482      1.00000
      6       3.8507     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0086     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8933      1.00000
      3      -5.9218      1.00000
      4      -3.1290      1.00000
      5       0.1482      1.00000
      6       3.8507     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0086     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8933      1.00000
      3      -5.9218      1.00000
      4      -3.1290      1.00000
      5       0.1482      1.00000
      6       3.8507     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0086     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8933      1.00000
      3      -5.9218      1.00000
      4      -3.1290      1.00000
      5       0.1482      1.00000
      6       3.8507     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0086     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8933      1.00000
      3      -5.9218      1.00000
      4      -3.1290      1.00000
      5       0.1482      1.00000
      6       3.8507     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0086     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8933      1.00000
      3      -5.9218      1.00000
      4      -3.1290      1.00000
      5       0.1482      1.00000
      6       3.8507     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0086     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4224      1.00000
      2      -6.0773      1.00000
      3      -4.1006      1.00000
      4      -1.3318      1.00000
      5       1.3699      1.00000
      6       2.1577      1.00008
      7       3.1382     -0.01173
      8       4.8942     -0.00000
      9       5.6072     -0.00000
     10       7.0887     -0.00000
     11       7.4576     -0.00000
     12       8.0177     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4224      1.00000
      2      -6.0773      1.00000
      3      -4.1006      1.00000
      4      -1.3317      1.00000
      5       1.3699      1.00000
      6       2.1577      1.00008
      7       3.1382     -0.01173
      8       4.8942     -0.00000
      9       5.6072     -0.00000
     10       7.0887     -0.00000
     11       7.4576     -0.00000
     12       8.0177     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4224      1.00000
      2      -6.0773      1.00000
      3      -4.1006      1.00000
      4      -1.3318      1.00000
      5       1.3699      1.00000
      6       2.1577      1.00008
      7       3.1382     -0.01173
      8       4.8942     -0.00000
      9       5.6072     -0.00000
     10       7.0887     -0.00000
     11       7.4576     -0.00000
     12       8.0177     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4224      1.00000
      2      -6.0773      1.00000
      3      -4.1006      1.00000
      4      -1.3318      1.00000
      5       1.3699      1.00000
      6       2.1577      1.00008
      7       3.1382     -0.01173
      8       4.8942     -0.00000
      9       5.6072     -0.00000
     10       7.0887     -0.00000
     11       7.4576     -0.00000
     12       8.0177     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4224      1.00000
      2      -6.0773      1.00000
      3      -4.1006      1.00000
      4      -1.3317      1.00000
      5       1.3699      1.00000
      6       2.1577      1.00008
      7       3.1382     -0.01173
      8       4.8942     -0.00000
      9       5.6072     -0.00000
     10       7.0887     -0.00000
     11       7.4576     -0.00000
     12       8.0177     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4224      1.00000
      2      -6.0773      1.00000
      3      -4.1006      1.00000
      4      -1.3317      1.00000
      5       1.3699      1.00000
      6       2.1577      1.00008
      7       3.1382     -0.01173
      8       4.8942     -0.00000
      9       5.6072     -0.00000
     10       7.0887     -0.00000
     11       7.4576     -0.00000
     12       8.0177     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0007      1.00000
      2      -3.6554      1.00000
      3      -1.9924      1.00000
      4      -1.7571      1.00000
      5      -0.6192      1.00000
      6       1.0833      1.00000
      7       1.7259      1.00000
      8       4.1076     -0.00000
      9       4.3465     -0.00000
     10       6.5868     -0.00000
     11       7.0437     -0.00000
     12       7.8121     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0007      1.00000
      2      -3.6554      1.00000
      3      -1.9924      1.00000
      4      -1.7571      1.00000
      5      -0.6192      1.00000
      6       1.0833      1.00000
      7       1.7259      1.00000
      8       4.1076     -0.00000
      9       4.3465     -0.00000
     10       6.5868     -0.00000
     11       7.0437     -0.00000
     12       7.8121     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0007      1.00000
      2      -3.6554      1.00000
      3      -1.9924      1.00000
      4      -1.7571      1.00000
      5      -0.6192      1.00000
      6       1.0833      1.00000
      7       1.7259      1.00000
      8       4.1076     -0.00000
      9       4.3465     -0.00000
     10       6.5868     -0.00000
     11       7.0437     -0.00000
     12       7.8121     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0007      1.00000
      2      -3.6554      1.00000
      3      -1.9924      1.00000
      4      -1.7571      1.00000
      5      -0.6192      1.00000
      6       1.0833      1.00000
      7       1.7259      1.00000
      8       4.1076     -0.00000
      9       4.3465     -0.00000
     10       6.5868     -0.00000
     11       7.0437     -0.00000
     12       7.8121     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0007      1.00000
      2      -3.6554      1.00000
      3      -1.9924      1.00000
      4      -1.7571      1.00000
      5      -0.6192      1.00000
      6       1.0833      1.00000
      7       1.7259      1.00000
      8       4.1076     -0.00000
      9       4.3465     -0.00000
     10       6.5868     -0.00000
     11       7.0437     -0.00000
     12       7.8121     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0007      1.00000
      2      -3.6554      1.00000
      3      -1.9924      1.00000
      4      -1.7571      1.00000
      5      -0.6192      1.00000
      6       1.0833      1.00000
      7       1.7259      1.00000
      8       4.1076     -0.00000
      9       4.3465     -0.00000
     10       6.5868     -0.00000
     11       7.0437     -0.00000
     12       7.8121     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7242      1.00000
      2      -6.3807      1.00000
      3      -4.4033      1.00000
      4      -1.6154      1.00000
      5       1.5653      1.00000
      6       4.0095     -0.00000
      7       4.2653     -0.00000
      8       5.2897     -0.00000
      9       5.5114     -0.00000
     10       5.9881     -0.00000
     11       7.0964     -0.00000
     12       7.3956     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7242      1.00000
      2      -6.3807      1.00000
      3      -4.4033      1.00000
      4      -1.6154      1.00000
      5       1.5653      1.00000
      6       4.0095     -0.00000
      7       4.2653     -0.00000
      8       5.2897     -0.00000
      9       5.5114     -0.00000
     10       5.9881     -0.00000
     11       7.0964     -0.00000
     12       7.3956     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7242      1.00000
      2      -6.3807      1.00000
      3      -4.4033      1.00000
      4      -1.6154      1.00000
      5       1.5653      1.00000
      6       4.0095     -0.00000
      7       4.2653     -0.00000
      8       5.2897     -0.00000
      9       5.5114     -0.00000
     10       5.9881     -0.00000
     11       7.0964     -0.00000
     12       7.3956     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6060      1.00000
      2      -4.2599      1.00000
      3      -2.2975      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00713
      8       3.6703     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3499     -0.00000
     12       6.8980     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6060      1.00000
      2      -4.2599      1.00000
      3      -2.2975      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00713
      8       3.6703     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3499     -0.00000
     12       6.8980     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6060      1.00000
      2      -4.2599      1.00000
      3      -2.2975      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00713
      8       3.6703     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3499     -0.00000
     12       6.8980     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6060      1.00000
      2      -4.2599      1.00000
      3      -2.2975      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00713
      8       3.6703     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3499     -0.00000
     12       6.8980     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6060      1.00000
      2      -4.2599      1.00000
      3      -2.2975      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00713
      8       3.6703     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3499     -0.00000
     12       6.8980     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6060      1.00000
      2      -4.2599      1.00000
      3      -2.2975      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00713
      8       3.6703     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3499     -0.00000
     12       6.8980     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9010      1.00000
      2      -2.8619      1.00000
      3      -1.5998      1.00000
      4      -1.5542      1.00000
      5       0.0524      1.00000
      6       0.9193      1.00000
      7       2.7072      0.71737
      8       2.9723     -0.02910
      9       3.8367     -0.00000
     10       4.7709     -0.00000
     11       6.1535     -0.00000
     12       6.4692     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9010      1.00000
      2      -2.8619      1.00000
      3      -1.5998      1.00000
      4      -1.5542      1.00000
      5       0.0524      1.00000
      6       0.9193      1.00000
      7       2.7072      0.71737
      8       2.9723     -0.02910
      9       3.8367     -0.00000
     10       4.7709     -0.00000
     11       6.1535     -0.00000
     12       6.4692     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9010      1.00000
      2      -2.8619      1.00000
      3      -1.5998      1.00000
      4      -1.5542      1.00000
      5       0.0524      1.00000
      6       0.9193      1.00000
      7       2.7072      0.71736
      8       2.9723     -0.02910
      9       3.8367     -0.00000
     10       4.7709     -0.00000
     11       6.1535     -0.00000
     12       6.4692     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1810      1.00000
      2      -1.8567      1.00000
      3      -0.2197      1.00000
      4      -0.1851      1.00000
      5      -0.0593      1.00000
      6       0.9793      1.00000
      7       1.2741      1.00000
      8       2.4505      1.02479
      9       3.6641     -0.00000
     10       3.8163     -0.00000
     11       5.9470     -0.00000
     12       6.1164     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1810      1.00000
      2      -1.8567      1.00000
      3      -0.2197      1.00000
      4      -0.1851      1.00000
      5      -0.0593      1.00000
      6       0.9793      1.00000
      7       1.2741      1.00000
      8       2.4505      1.02479
      9       3.6641     -0.00000
     10       3.8163     -0.00000
     11       5.9470     -0.00000
     12       6.0786     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1810      1.00000
      2      -1.8567      1.00000
      3      -0.2197      1.00000
      4      -0.1851      1.00000
      5      -0.0593      1.00000
      6       0.9793      1.00000
      7       1.2741      1.00000
      8       2.4505      1.02479
      9       3.6641     -0.00000
     10       3.8163     -0.00000
     11       5.9470     -0.00000
     12       6.1156     -0.00000
 Fermi energy:         2.7626638655

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3358      1.00000
      2     -10.0050      1.00000
      3      -8.0469      1.00000
      4      -5.2831      1.00000
      5      -1.9549      1.00000
      6       1.9489      1.00000
      7       4.4955     -0.00000
      8       6.5207     -0.00000
      9       6.6802     -0.00000
     10      10.8115      0.00000
     11      10.8548      0.00000
     12      15.5969      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0355      1.00000
      2      -9.7037      1.00000
      3      -7.7434      1.00000
      4      -4.9736      1.00000
      5      -1.6509      1.00000
      6       2.2508      1.00088
      7       4.7523     -0.00000
      8       6.7702     -0.00000
      9       6.9243     -0.00000
     10      10.9555      0.00000
     11      11.0694      0.00000
     12      11.9906      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0355      1.00000
      2      -9.7037      1.00000
      3      -7.7434      1.00000
      4      -4.9736      1.00000
      5      -1.6509      1.00000
      6       2.2508      1.00088
      7       4.7523     -0.00000
      8       6.7702     -0.00000
      9       6.9243     -0.00000
     10      10.9555      0.00000
     11      11.0694      0.00000
     12      11.9906      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0355      1.00000
      2      -9.7037      1.00000
      3      -7.7434      1.00000
      4      -4.9736      1.00000
      5      -1.6509      1.00000
      6       2.2508      1.00088
      7       4.7523     -0.00000
      8       6.7702     -0.00000
      9       6.9243     -0.00000
     10      10.9555      0.00000
     11      11.0694      0.00000
     12      11.9906      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1341      1.00000
      2      -8.7991      1.00000
      3      -6.8329      1.00000
      4      -4.0489      1.00000
      5      -0.7450      1.00000
      6       3.1036     -0.01840
      7       5.4881     -0.00000
      8       7.2272     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4255      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1341      1.00000
      2      -8.7991      1.00000
      3      -6.8329      1.00000
      4      -4.0489      1.00000
      5      -0.7450      1.00000
      6       3.1036     -0.01840
      7       5.4881     -0.00000
      8       7.2272     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4255      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1341      1.00000
      2      -8.7991      1.00000
      3      -6.8329      1.00000
      4      -4.0489      1.00000
      5      -0.7450      1.00000
      6       3.1036     -0.01840
      7       5.4881     -0.00000
      8       7.2272     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7777      0.00000
     12      10.4255      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6294      1.00000
      2      -7.2885      1.00000
      3      -5.3142      1.00000
      4      -2.5224      1.00000
      5       0.7158      1.00000
      6       3.2818     -0.00073
      7       4.5073     -0.00000
      8       5.0022     -0.00000
      9       6.4619     -0.00000
     10       6.9381     -0.00000
     11       8.6985      0.00000
     12       9.0021      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6294      1.00000
      2      -7.2885      1.00000
      3      -5.3142      1.00000
      4      -2.5224      1.00000
      5       0.7158      1.00000
      6       3.2818     -0.00073
      7       4.5073     -0.00000
      8       5.0022     -0.00000
      9       6.4619     -0.00000
     10       6.9381     -0.00000
     11       8.6985      0.00000
     12       8.9985      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6294      1.00000
      2      -7.2885      1.00000
      3      -5.3142      1.00000
      4      -2.5224      1.00000
      5       0.7158      1.00000
      6       3.2818     -0.00073
      7       4.5073     -0.00000
      8       5.0022     -0.00000
      9       6.4619     -0.00000
     10       6.9381     -0.00000
     11       8.6985      0.00000
     12       8.9762      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5155      1.00000
      2      -5.1672      1.00000
      3      -3.1982      1.00000
      4      -0.7586      1.00000
      5      -0.2223      1.00000
      6       1.0689      1.00000
      7       2.8585      0.14206
      8       3.0719     -0.02562
      9       5.5214     -0.00000
     10       6.4865     -0.00000
     11       8.2678      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5155      1.00000
      2      -5.1672      1.00000
      3      -3.1982      1.00000
      4      -0.7586      1.00000
      5      -0.2223      1.00000
      6       1.0689      1.00000
      7       2.8585      0.14208
      8       3.0719     -0.02562
      9       5.5214     -0.00000
     10       6.4865     -0.00000
     11       8.2678      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5155      1.00000
      2      -5.1672      1.00000
      3      -3.1982      1.00000
      4      -0.7586      1.00000
      5      -0.2223      1.00000
      6       1.0689      1.00000
      7       2.8585      0.14207
      8       3.0719     -0.02562
      9       5.5214     -0.00000
     10       6.4865     -0.00000
     11       8.2678      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8063      1.00000
      2      -3.7756      1.00000
      3      -2.4971      1.00000
      4      -2.4426      1.00000
      5      -0.8073      1.00000
      6       0.0405      1.00000
      7       2.3544      1.00701
      8       2.6125      0.97598
      9       5.2583     -0.00000
     10       5.6500     -0.00000
     11       8.4118      0.00000
     12       8.9890      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8063      1.00000
      2      -3.7756      1.00000
      3      -2.4971      1.00000
      4      -2.4426      1.00000
      5      -0.8073      1.00000
      6       0.0405      1.00000
      7       2.3544      1.00701
      8       2.6125      0.97597
      9       5.2583     -0.00000
     10       5.6500     -0.00000
     11       8.4118      0.00000
     12       8.9890      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8063      1.00000
      2      -3.7756      1.00000
      3      -2.4971      1.00000
      4      -2.4426      1.00000
      5      -0.8073      1.00000
      6       0.0405      1.00000
      7       2.3544      1.00701
      8       2.6125      0.97598
      9       5.2583     -0.00000
     10       5.6500     -0.00000
     11       8.4118      0.00000
     12       8.9890      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4346      1.00000
      2      -9.1008      1.00000
      3      -7.1365      1.00000
      4      -4.3565      1.00000
      5      -1.0458      1.00000
      6       2.8295      0.23482
      7       5.2546     -0.00000
      8       7.2495     -0.00000
      9       7.3833     -0.00000
     10       9.9355      0.00000
     11       9.9730      0.00000
     12      10.8472      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4346      1.00000
      2      -9.1008      1.00000
      3      -7.1365      1.00000
      4      -4.3565      1.00000
      5      -1.0458      1.00000
      6       2.8295      0.23482
      7       5.2546     -0.00000
      8       7.2495     -0.00000
      9       7.3833     -0.00000
     10       9.9355      0.00000
     11       9.9731      0.00000
     12      10.8427      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4346      1.00000
      2      -9.1008      1.00000
      3      -7.1365      1.00000
      4      -4.3565      1.00000
      5      -1.0458      1.00000
      6       2.8295      0.23482
      7       5.2546     -0.00000
      8       7.2495     -0.00000
      9       7.3833     -0.00000
     10       9.9355      0.00000
     11       9.9730      0.00000
     12      10.8457      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8933      1.00000
      3      -5.9218      1.00000
      4      -3.1290      1.00000
      5       0.1482      1.00000
      6       3.8507     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0086     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8933      1.00000
      3      -5.9218      1.00000
      4      -3.1290      1.00000
      5       0.1482      1.00000
      6       3.8507     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0086     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8933      1.00000
      3      -5.9218      1.00000
      4      -3.1290      1.00000
      5       0.1482      1.00000
      6       3.8507     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0086     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8933      1.00000
      3      -5.9218      1.00000
      4      -3.1290      1.00000
      5       0.1482      1.00000
      6       3.8507     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0086     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8933      1.00000
      3      -5.9218      1.00000
      4      -3.1290      1.00000
      5       0.1482      1.00000
      6       3.8507     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0086     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8933      1.00000
      3      -5.9218      1.00000
      4      -3.1290      1.00000
      5       0.1482      1.00000
      6       3.8507     -0.00000
      7       5.6172     -0.00000
      8       6.4165     -0.00000
      9       6.9392     -0.00000
     10       8.0086     -0.00000
     11       8.3990      0.00000
     12       8.5539      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4224      1.00000
      2      -6.0773      1.00000
      3      -4.1006      1.00000
      4      -1.3318      1.00000
      5       1.3699      1.00000
      6       2.1577      1.00008
      7       3.1382     -0.01173
      8       4.8942     -0.00000
      9       5.6072     -0.00000
     10       7.0887     -0.00000
     11       7.4576     -0.00000
     12       8.0177     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4224      1.00000
      2      -6.0773      1.00000
      3      -4.1006      1.00000
      4      -1.3318      1.00000
      5       1.3699      1.00000
      6       2.1577      1.00008
      7       3.1382     -0.01173
      8       4.8942     -0.00000
      9       5.6072     -0.00000
     10       7.0887     -0.00000
     11       7.4576     -0.00000
     12       8.0177     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4224      1.00000
      2      -6.0773      1.00000
      3      -4.1006      1.00000
      4      -1.3318      1.00000
      5       1.3699      1.00000
      6       2.1577      1.00008
      7       3.1382     -0.01173
      8       4.8942     -0.00000
      9       5.6072     -0.00000
     10       7.0887     -0.00000
     11       7.4576     -0.00000
     12       8.0177     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4224      1.00000
      2      -6.0773      1.00000
      3      -4.1006      1.00000
      4      -1.3318      1.00000
      5       1.3699      1.00000
      6       2.1577      1.00008
      7       3.1382     -0.01173
      8       4.8942     -0.00000
      9       5.6072     -0.00000
     10       7.0887     -0.00000
     11       7.4576     -0.00000
     12       8.0177     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4224      1.00000
      2      -6.0773      1.00000
      3      -4.1006      1.00000
      4      -1.3318      1.00000
      5       1.3699      1.00000
      6       2.1577      1.00008
      7       3.1382     -0.01173
      8       4.8942     -0.00000
      9       5.6072     -0.00000
     10       7.0887     -0.00000
     11       7.4576     -0.00000
     12       8.0177     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4224      1.00000
      2      -6.0773      1.00000
      3      -4.1006      1.00000
      4      -1.3318      1.00000
      5       1.3699      1.00000
      6       2.1577      1.00008
      7       3.1382     -0.01173
      8       4.8942     -0.00000
      9       5.6072     -0.00000
     10       7.0887     -0.00000
     11       7.4576     -0.00000
     12       8.0177     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0007      1.00000
      2      -3.6554      1.00000
      3      -1.9924      1.00000
      4      -1.7571      1.00000
      5      -0.6192      1.00000
      6       1.0833      1.00000
      7       1.7259      1.00000
      8       4.1076     -0.00000
      9       4.3465     -0.00000
     10       6.5868     -0.00000
     11       7.0437     -0.00000
     12       7.8121     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0007      1.00000
      2      -3.6554      1.00000
      3      -1.9924      1.00000
      4      -1.7571      1.00000
      5      -0.6192      1.00000
      6       1.0833      1.00000
      7       1.7259      1.00000
      8       4.1076     -0.00000
      9       4.3465     -0.00000
     10       6.5868     -0.00000
     11       7.0437     -0.00000
     12       7.8121     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0007      1.00000
      2      -3.6554      1.00000
      3      -1.9924      1.00000
      4      -1.7571      1.00000
      5      -0.6192      1.00000
      6       1.0833      1.00000
      7       1.7259      1.00000
      8       4.1076     -0.00000
      9       4.3465     -0.00000
     10       6.5868     -0.00000
     11       7.0437     -0.00000
     12       7.8121     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0007      1.00000
      2      -3.6554      1.00000
      3      -1.9924      1.00000
      4      -1.7571      1.00000
      5      -0.6192      1.00000
      6       1.0833      1.00000
      7       1.7259      1.00000
      8       4.1076     -0.00000
      9       4.3465     -0.00000
     10       6.5868     -0.00000
     11       7.0437     -0.00000
     12       7.8121     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0007      1.00000
      2      -3.6554      1.00000
      3      -1.9924      1.00000
      4      -1.7571      1.00000
      5      -0.6192      1.00000
      6       1.0833      1.00000
      7       1.7259      1.00000
      8       4.1076     -0.00000
      9       4.3465     -0.00000
     10       6.5868     -0.00000
     11       7.0437     -0.00000
     12       7.8121     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0007      1.00000
      2      -3.6554      1.00000
      3      -1.9924      1.00000
      4      -1.7571      1.00000
      5      -0.6192      1.00000
      6       1.0833      1.00000
      7       1.7259      1.00000
      8       4.1076     -0.00000
      9       4.3465     -0.00000
     10       6.5868     -0.00000
     11       7.0437     -0.00000
     12       7.8121     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7242      1.00000
      2      -6.3807      1.00000
      3      -4.4033      1.00000
      4      -1.6154      1.00000
      5       1.5653      1.00000
      6       4.0095     -0.00000
      7       4.2653     -0.00000
      8       5.2897     -0.00000
      9       5.5114     -0.00000
     10       5.9881     -0.00000
     11       7.0964     -0.00000
     12       7.3956     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7242      1.00000
      2      -6.3807      1.00000
      3      -4.4033      1.00000
      4      -1.6154      1.00000
      5       1.5653      1.00000
      6       4.0095     -0.00000
      7       4.2653     -0.00000
      8       5.2897     -0.00000
      9       5.5114     -0.00000
     10       5.9881     -0.00000
     11       7.0964     -0.00000
     12       7.3956     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7242      1.00000
      2      -6.3807      1.00000
      3      -4.4033      1.00000
      4      -1.6154      1.00000
      5       1.5653      1.00000
      6       4.0095     -0.00000
      7       4.2653     -0.00000
      8       5.2897     -0.00000
      9       5.5114     -0.00000
     10       5.9881     -0.00000
     11       7.0964     -0.00000
     12       7.3956     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6060      1.00000
      2      -4.2599      1.00000
      3      -2.2975      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00713
      8       3.6703     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3499     -0.00000
     12       6.8980     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6060      1.00000
      2      -4.2599      1.00000
      3      -2.2975      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00713
      8       3.6703     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3499     -0.00000
     12       6.8980     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6060      1.00000
      2      -4.2599      1.00000
      3      -2.2975      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00713
      8       3.6703     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3499     -0.00000
     12       6.8980     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6060      1.00000
      2      -4.2599      1.00000
      3      -2.2975      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00713
      8       3.6703     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3499     -0.00000
     12       6.8980     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6060      1.00000
      2      -4.2599      1.00000
      3      -2.2975      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00713
      8       3.6703     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3499     -0.00000
     12       6.8980     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6060      1.00000
      2      -4.2599      1.00000
      3      -2.2975      1.00000
      4       0.1102      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1683     -0.00713
      8       3.6703     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3499     -0.00000
     12       6.8980     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9010      1.00000
      2      -2.8619      1.00000
      3      -1.5998      1.00000
      4      -1.5542      1.00000
      5       0.0524      1.00000
      6       0.9193      1.00000
      7       2.7072      0.71737
      8       2.9723     -0.02910
      9       3.8367     -0.00000
     10       4.7709     -0.00000
     11       6.1535     -0.00000
     12       6.4692     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9010      1.00000
      2      -2.8619      1.00000
      3      -1.5998      1.00000
      4      -1.5542      1.00000
      5       0.0524      1.00000
      6       0.9193      1.00000
      7       2.7072      0.71737
      8       2.9723     -0.02910
      9       3.8367     -0.00000
     10       4.7709     -0.00000
     11       6.1535     -0.00000
     12       6.4692     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9010      1.00000
      2      -2.8619      1.00000
      3      -1.5998      1.00000
      4      -1.5542      1.00000
      5       0.0524      1.00000
      6       0.9193      1.00000
      7       2.7072      0.71737
      8       2.9723     -0.02910
      9       3.8367     -0.00000
     10       4.7709     -0.00000
     11       6.1535     -0.00000
     12       6.4692     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1810      1.00000
      2      -1.8567      1.00000
      3      -0.2197      1.00000
      4      -0.1851      1.00000
      5      -0.0593      1.00000
      6       0.9793      1.00000
      7       1.2741      1.00000
      8       2.4505      1.02479
      9       3.6641     -0.00000
     10       3.8163     -0.00000
     11       5.9470     -0.00000
     12       6.1336     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1810      1.00000
      2      -1.8567      1.00000
      3      -0.2197      1.00000
      4      -0.1851      1.00000
      5      -0.0593      1.00000
      6       0.9793      1.00000
      7       1.2741      1.00000
      8       2.4505      1.02479
      9       3.6641     -0.00000
     10       3.8163     -0.00000
     11       5.9471     -0.00000
     12       6.1473     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1810      1.00000
      2      -1.8567      1.00000
      3      -0.2197      1.00000
      4      -0.1851      1.00000
      5      -0.0593      1.00000
      6       0.9793      1.00000
      7       1.2741      1.00000
      8       2.4505      1.02479
      9       3.6641     -0.00000
     10       3.8163     -0.00000
     11       5.9471     -0.00000
     12       6.1576     -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
  8.086  13.805  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.805  23.561  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.805   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.805  23.561   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.399 -62.168   0.000  -0.124   0.000  -0.000  -0.015  -0.000
-62.168  33.204  -0.000   0.057  -0.000   0.000   0.009   0.000
  0.000  -0.000   2.099   0.000  -0.000  -0.325  -0.000   0.000
 -0.124   0.057   0.000   1.662  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.099   0.000   0.000  -0.325
 -0.000   0.000  -0.325  -0.000   0.000   0.051   0.000  -0.000
 -0.015   0.009  -0.000  -0.255   0.000   0.000   0.039  -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      0.0014: real time      0.0015
    FORHF :  cpu time    115.1266: real time    116.0500
    FORNL :  cpu time      0.3434: real time      0.3487
    FORCOR:  cpu time      1.8851: real time      1.8964
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.188E-05 0.555E-05 0.155E+03   0.407E-13 0.246E-13 -.154E+03   -.934E-06 -.673E-05 -.113E+01
   -.218E-05 0.474E-05 0.509E+02   -.132E-12 -.706E-13 -.512E+02   -.213E-05 -.623E-05 0.532E+00
   0.866E-06 0.482E-05 -.526E+02   0.135E-12 0.797E-13 0.528E+02   0.297E-05 -.840E-05 -.246E+00
   0.349E-06 -.134E-05 -.153E+03   -.431E-13 -.288E-13 0.153E+03   -.190E-05 0.137E-05 0.828E+00
 -----------------------------------------------------------------------------------------------
   0.334E-05 0.161E-04 0.425E-01   0.721E-15 0.484E-14 -.284E-13   -.199E-05 -.200E-04 -.132E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000002      0.000001     -0.169838
      1.42873      0.82488      2.33311        -0.000004     -0.000000      0.161100
      2.85746      1.64976      4.66009         0.000004     -0.000002      0.003553
      0.00000      0.00000      7.05736        -0.000002      0.000001      0.005185
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000005      0.029462


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97651318 eV

  energy  without entropy=      -10.97697767  energy(sigma->0) =      -10.97666801
 
 d Force =-0.1005604E-06[-0.132E-06,-0.694E-07]  d Energy =-0.4907197E-06 0.390E-06
 d Force =-0.2936776E-02[-0.294E-02,-0.294E-02]  d Ewald  =-0.2936776E-02 0.171E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8794: real time      1.8912


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.191E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0045
 eigenvalue spectrum of G is  0.0045


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0571
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0341
    POTLOK:  cpu time      1.8770: real time      1.8893
    EDDIAG:  cpu time    156.1324: real time    157.5252
    CHARGE:  cpu time      0.1560: real time      0.1574
 writing wavefunctions
     LOOP+:  cpu time   1699.9405: real time   1715.5332


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6454: real time      0.6515
    SETDIJ:  cpu time      1.2315: real time      1.2370
    TRIAL :  cpu time    156.3533: real time    157.7508
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1566: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time    158.3938: real time    159.8052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1118547E-02  (-0.3493802E-02)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0021054 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95497859
  -Hartree energ DENC   =      -500.32898445
  -exchange      EXHF   =        26.41870504
  -V(xc)+E(xc)   XCENC  =       -66.91513251
  PAW double counting   =     81926.32855706   -81845.56096662
  entropy T*S    EENTRO =         0.00042863
  eigenvalues    EBANDS =       -34.78248611
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97538750 eV

  energy without entropy =      -10.97581613  energy(sigma->0) =      -10.97553037
  exchange ACFDT corr.  =        -0.00170425  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6497
    SETDIJ:  cpu time      1.2322: real time      1.2378
    TRIAL :  cpu time    156.3311: real time    157.7330
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1569: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time    158.3661: real time    159.7816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7770803E-03  (-0.8498763E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0021059 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95497859
  -Hartree energ DENC   =      -500.28873258
  -exchange      EXHF   =        26.41809744
  -V(xc)+E(xc)   XCENC  =       -66.91529885
  PAW double counting   =     81928.94246276   -81848.17488337
  entropy T*S    EENTRO =         0.00042891
  eigenvalues    EBANDS =       -34.82265036
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97616458 eV

  energy without entropy =      -10.97659348  energy(sigma->0) =      -10.97630754
  exchange ACFDT corr.  =        -0.00174734  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6495
    SETDIJ:  cpu time      1.2338: real time      1.2393
    TRIAL :  cpu time    156.1517: real time    157.5499
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1558: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    158.1874: real time    159.5987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7801602E-04  (-0.9018236E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0021059 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95497859
  -Hartree energ DENC   =      -500.28330044
  -exchange      EXHF   =        26.41807467
  -V(xc)+E(xc)   XCENC  =       -66.91530677
  PAW double counting   =     81928.65099396   -81847.88342284
  entropy T*S    EENTRO =         0.00046781
  eigenvalues    EBANDS =       -34.82812184
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97624259 eV

  energy without entropy =      -10.97671041  energy(sigma->0) =      -10.97639853
  exchange ACFDT corr.  =        -0.00174728  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6504
    SETDIJ:  cpu time      1.2169: real time      1.2223
    TRIAL :  cpu time    156.2195: real time    157.6092
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1560: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    158.2396: real time    159.6422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1732913E-03  (-0.4223897E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0021061 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95497859
  -Hartree energ DENC   =      -500.29989023
  -exchange      EXHF   =        26.41834475
  -V(xc)+E(xc)   XCENC  =       -66.91523432
  PAW double counting   =     81926.97517394   -81846.20757849
  entropy T*S    EENTRO =         0.00046674
  eigenvalues    EBANDS =       -34.81211108
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97641588 eV

  energy without entropy =      -10.97688262  energy(sigma->0) =      -10.97657146
  exchange ACFDT corr.  =        -0.00172636  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6497
    SETDIJ:  cpu time      1.2343: real time      1.2399
    TRIAL :  cpu time    156.6069: real time    157.9961
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    158.6439: real time    160.0462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3776203E-04  (-0.2317047E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0021065 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95497859
  -Hartree energ DENC   =      -500.30338966
  -exchange      EXHF   =        26.41834113
  -V(xc)+E(xc)   XCENC  =       -66.91523339
  PAW double counting   =     81927.01498364   -81846.24739106
  entropy T*S    EENTRO =         0.00044746
  eigenvalues    EBANDS =       -34.80864280
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97645365 eV

  energy without entropy =      -10.97690111  energy(sigma->0) =      -10.97660280
  exchange ACFDT corr.  =        -0.00172700  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6494
    SETDIJ:  cpu time      1.2354: real time      1.2410
    TRIAL :  cpu time    156.2616: real time    157.6498
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    158.2992: real time    159.7005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3704545E-04  (-0.1838508E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0021064 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95497859
  -Hartree energ DENC   =      -500.29753255
  -exchange      EXHF   =        26.41820243
  -V(xc)+E(xc)   XCENC  =       -66.91526976
  PAW double counting   =     81927.95067335   -81847.18311081
  entropy T*S    EENTRO =         0.00044887
  eigenvalues    EBANDS =       -34.81431256
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97649069 eV

  energy without entropy =      -10.97693956  energy(sigma->0) =      -10.97664031
  exchange ACFDT corr.  =        -0.00173744  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6492
    SETDIJ:  cpu time      1.2359: real time      1.2414
    TRIAL :  cpu time    156.0099: real time    157.4028
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1566: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time    158.0482: real time    159.4542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1574654E-04  (-0.5912116E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0021062 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95497859
  -Hartree energ DENC   =      -500.29725119
  -exchange      EXHF   =        26.41820864
  -V(xc)+E(xc)   XCENC  =       -66.91526820
  PAW double counting   =     81928.15118003   -81847.38361088
  entropy T*S    EENTRO =         0.00045803
  eigenvalues    EBANDS =       -34.81462545
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650644 eV

  energy without entropy =      -10.97696447  energy(sigma->0) =      -10.97665911
  exchange ACFDT corr.  =        -0.00173674  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6497
    SETDIJ:  cpu time      1.2350: real time      1.2405
    TRIAL :  cpu time    156.1686: real time    157.5600
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    155.8624: real time    157.2564
    CHARGE:  cpu time      0.1551: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    314.0677: real time    316.8661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7413575E-05  (-0.6741623E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0021061 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95497859
  -Hartree energ DENC   =      -500.29948846
  -exchange      EXHF   =        26.41825659
  -V(xc)+E(xc)   XCENC  =       -66.91525249
  PAW double counting   =     81928.06892240   -81847.30133647
  entropy T*S    EENTRO =         0.00045610
  eigenvalues    EBANDS =       -34.81249871
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97651385 eV

  energy without entropy =      -10.97696995  energy(sigma->0) =      -10.97666588
  exchange ACFDT corr.  =        -0.00173184  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.1194


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4486       2 -70.3809       3 -70.4148       4 -70.5202
 
 
 
 E-fermi :   2.7626     XC(G=0):  -4.7911     alpha+bet : -8.1680

 Fermi energy:         2.7625652457

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3331      1.00000
      2     -10.0065      1.00000
      3      -8.0480      1.00000
      4      -5.2828      1.00000
      5      -1.9548      1.00000
      6       1.9478      1.00000
      7       4.4956     -0.00000
      8       6.5205     -0.00000
      9       6.6802     -0.00000
     10      10.8118      0.00000
     11      10.8545      0.00000
     12      15.5715      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0327      1.00000
      2      -9.7052      1.00000
      3      -7.7446      1.00000
      4      -4.9733      1.00000
      5      -1.6507      1.00000
      6       2.2496      1.00087
      7       4.7524     -0.00000
      8       6.7701     -0.00000
      9       6.9243     -0.00000
     10      10.9557      0.00000
     11      11.0694      0.00000
     12      11.9931      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0327      1.00000
      2      -9.7052      1.00000
      3      -7.7446      1.00000
      4      -4.9733      1.00000
      5      -1.6507      1.00000
      6       2.2496      1.00087
      7       4.7524     -0.00000
      8       6.7701     -0.00000
      9       6.9243     -0.00000
     10      10.9557      0.00000
     11      11.0694      0.00000
     12      11.9931      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0327      1.00000
      2      -9.7052      1.00000
      3      -7.7446      1.00000
      4      -4.9733      1.00000
      5      -1.6507      1.00000
      6       2.2496      1.00087
      7       4.7524     -0.00000
      8       6.7701     -0.00000
      9       6.9243     -0.00000
     10      10.9557      0.00000
     11      11.0694      0.00000
     12      11.9931      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1313      1.00000
      2      -8.8006      1.00000
      3      -6.8341      1.00000
      4      -4.0485      1.00000
      5      -0.7448      1.00000
      6       3.1026     -0.01845
      7       5.4882     -0.00000
      8       7.2285     -0.00000
      9       7.5755     -0.00000
     10       8.1040     -0.00000
     11       8.7758      0.00000
     12      10.4243      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1313      1.00000
      2      -8.8006      1.00000
      3      -6.8341      1.00000
      4      -4.0485      1.00000
      5      -0.7448      1.00000
      6       3.1026     -0.01845
      7       5.4882     -0.00000
      8       7.2285     -0.00000
      9       7.5755     -0.00000
     10       8.1040     -0.00000
     11       8.7758      0.00000
     12      10.4243      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1313      1.00000
      2      -8.8006      1.00000
      3      -6.8341      1.00000
      4      -4.0485      1.00000
      5      -0.7448      1.00000
      6       3.1026     -0.01845
      7       5.4882     -0.00000
      8       7.2285     -0.00000
      9       7.5755     -0.00000
     10       8.1040     -0.00000
     11       8.7758      0.00000
     12      10.4243      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6265      1.00000
      2      -7.2900      1.00000
      3      -5.3154      1.00000
      4      -2.5221      1.00000
      5       0.7160      1.00000
      6       3.2842     -0.00073
      7       4.5071     -0.00000
      8       5.0002     -0.00000
      9       6.4608     -0.00000
     10       6.9382     -0.00000
     11       8.6985      0.00000
     12       8.9546      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6265      1.00000
      2      -7.2900      1.00000
      3      -5.3154      1.00000
      4      -2.5221      1.00000
      5       0.7160      1.00000
      6       3.2842     -0.00073
      7       4.5071     -0.00000
      8       5.0002     -0.00000
      9       6.4608     -0.00000
     10       6.9382     -0.00000
     11       8.6985      0.00000
     12       8.9562      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6265      1.00000
      2      -7.2900      1.00000
      3      -5.3154      1.00000
      4      -2.5221      1.00000
      5       0.7160      1.00000
      6       3.2842     -0.00073
      7       4.5071     -0.00000
      8       5.0002     -0.00000
      9       6.4608     -0.00000
     10       6.9382     -0.00000
     11       8.6985      0.00000
     12       8.9556      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5126      1.00000
      2      -5.1687      1.00000
      3      -3.1994      1.00000
      4      -0.7565      1.00000
      5      -0.2217      1.00000
      6       1.0679      1.00000
      7       2.8581      0.14173
      8       3.0713     -0.02558
      9       5.5217     -0.00000
     10       6.4856     -0.00000
     11       8.2680      0.00000
     12       8.6817      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5126      1.00000
      2      -5.1687      1.00000
      3      -3.1994      1.00000
      4      -0.7565      1.00000
      5      -0.2217      1.00000
      6       1.0679      1.00000
      7       2.8581      0.14173
      8       3.0713     -0.02558
      9       5.5217     -0.00000
     10       6.4856     -0.00000
     11       8.2680      0.00000
     12       8.6817      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5126      1.00000
      2      -5.1687      1.00000
      3      -3.1994      1.00000
      4      -0.7565      1.00000
      5      -0.2217      1.00000
      6       1.0679      1.00000
      7       2.8581      0.14174
      8       3.0713     -0.02558
      9       5.5217     -0.00000
     10       6.4856     -0.00000
     11       8.2680      0.00000
     12       8.6817      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8032      1.00000
      2      -3.7728      1.00000
      3      -2.4948      1.00000
      4      -2.4481      1.00000
      5      -0.8087      1.00000
      6       0.0396      1.00000
      7       2.3547      1.00700
      8       2.6128      0.97616
      9       5.2582     -0.00000
     10       5.6505     -0.00000
     11       8.4109      0.00000
     12       8.9886      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8032      1.00000
      2      -3.7728      1.00000
      3      -2.4948      1.00000
      4      -2.4481      1.00000
      5      -0.8087      1.00000
      6       0.0396      1.00000
      7       2.3547      1.00700
      8       2.6128      0.97617
      9       5.2582     -0.00000
     10       5.6505     -0.00000
     11       8.4109      0.00000
     12       8.9886      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8032      1.00000
      2      -3.7728      1.00000
      3      -2.4948      1.00000
      4      -2.4481      1.00000
      5      -0.8087      1.00000
      6       0.0396      1.00000
      7       2.3547      1.00700
      8       2.6128      0.97616
      9       5.2582     -0.00000
     10       5.6505     -0.00000
     11       8.4109      0.00000
     12       8.9886      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4319      1.00000
      2      -9.1023      1.00000
      3      -7.1376      1.00000
      4      -4.3562      1.00000
      5      -1.0456      1.00000
      6       2.8285      0.23574
      7       5.2548     -0.00000
      8       7.2494     -0.00000
      9       7.3834     -0.00000
     10       9.9417      0.00000
     11       9.9728      0.00000
     12      10.8556      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4319      1.00000
      2      -9.1023      1.00000
      3      -7.1376      1.00000
      4      -4.3562      1.00000
      5      -1.0456      1.00000
      6       2.8285      0.23574
      7       5.2548     -0.00000
      8       7.2494     -0.00000
      9       7.3834     -0.00000
     10       9.9416      0.00000
     11       9.9728      0.00000
     12      10.8516      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4319      1.00000
      2      -9.1023      1.00000
      3      -7.1376      1.00000
      4      -4.3562      1.00000
      5      -1.0456      1.00000
      6       2.8285      0.23574
      7       5.2548     -0.00000
      8       7.2494     -0.00000
      9       7.3834     -0.00000
     10       9.9416      0.00000
     11       9.9728      0.00000
     12      10.8526      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2288      1.00000
      2      -7.8948      1.00000
      3      -5.9229      1.00000
      4      -3.1286      1.00000
      5       0.1484      1.00000
      6       3.8500     -0.00000
      7       5.6194     -0.00000
      8       6.4173     -0.00000
      9       6.9374     -0.00000
     10       8.0102     -0.00000
     11       8.3986      0.00000
     12       8.5538      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2288      1.00000
      2      -7.8948      1.00000
      3      -5.9229      1.00000
      4      -3.1286      1.00000
      5       0.1484      1.00000
      6       3.8500     -0.00000
      7       5.6194     -0.00000
      8       6.4173     -0.00000
      9       6.9374     -0.00000
     10       8.0102     -0.00000
     11       8.3986      0.00000
     12       8.5538      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2288      1.00000
      2      -7.8948      1.00000
      3      -5.9229      1.00000
      4      -3.1286      1.00000
      5       0.1484      1.00000
      6       3.8500     -0.00000
      7       5.6194     -0.00000
      8       6.4173     -0.00000
      9       6.9374     -0.00000
     10       8.0102     -0.00000
     11       8.3986      0.00000
     12       8.5538      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2288      1.00000
      2      -7.8948      1.00000
      3      -5.9229      1.00000
      4      -3.1286      1.00000
      5       0.1484      1.00000
      6       3.8500     -0.00000
      7       5.6194     -0.00000
      8       6.4173     -0.00000
      9       6.9374     -0.00000
     10       8.0102     -0.00000
     11       8.3986      0.00000
     12       8.5538      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2288      1.00000
      2      -7.8948      1.00000
      3      -5.9229      1.00000
      4      -3.1286      1.00000
      5       0.1484      1.00000
      6       3.8500     -0.00000
      7       5.6194     -0.00000
      8       6.4173     -0.00000
      9       6.9374     -0.00000
     10       8.0102     -0.00000
     11       8.3986      0.00000
     12       8.5538      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2288      1.00000
      2      -7.8948      1.00000
      3      -5.9229      1.00000
      4      -3.1286      1.00000
      5       0.1484      1.00000
      6       3.8500     -0.00000
      7       5.6194     -0.00000
      8       6.4173     -0.00000
      9       6.9374     -0.00000
     10       8.0102     -0.00000
     11       8.3986      0.00000
     12       8.5538      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4195      1.00000
      2      -6.0788      1.00000
      3      -4.1017      1.00000
      4      -1.3313      1.00000
      5       1.3715      1.00000
      6       2.1590      1.00008
      7       3.1369     -0.01172
      8       4.8929     -0.00000
      9       5.6064     -0.00000
     10       7.0908     -0.00000
     11       7.4577     -0.00000
     12       8.0182     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4195      1.00000
      2      -6.0788      1.00000
      3      -4.1017      1.00000
      4      -1.3313      1.00000
      5       1.3715      1.00000
      6       2.1590      1.00008
      7       3.1369     -0.01172
      8       4.8929     -0.00000
      9       5.6064     -0.00000
     10       7.0908     -0.00000
     11       7.4577     -0.00000
     12       8.0182     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4195      1.00000
      2      -6.0788      1.00000
      3      -4.1017      1.00000
      4      -1.3313      1.00000
      5       1.3715      1.00000
      6       2.1590      1.00008
      7       3.1369     -0.01172
      8       4.8929     -0.00000
      9       5.6064     -0.00000
     10       7.0908     -0.00000
     11       7.4577     -0.00000
     12       8.0182     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4195      1.00000
      2      -6.0788      1.00000
      3      -4.1017      1.00000
      4      -1.3313      1.00000
      5       1.3715      1.00000
      6       2.1590      1.00008
      7       3.1369     -0.01172
      8       4.8929     -0.00000
      9       5.6064     -0.00000
     10       7.0908     -0.00000
     11       7.4577     -0.00000
     12       8.0182     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4195      1.00000
      2      -6.0788      1.00000
      3      -4.1017      1.00000
      4      -1.3313      1.00000
      5       1.3715      1.00000
      6       2.1590      1.00008
      7       3.1369     -0.01172
      8       4.8929     -0.00000
      9       5.6064     -0.00000
     10       7.0908     -0.00000
     11       7.4577     -0.00000
     12       8.0182     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4195      1.00000
      2      -6.0788      1.00000
      3      -4.1017      1.00000
      4      -1.3313      1.00000
      5       1.3715      1.00000
      6       2.1590      1.00008
      7       3.1369     -0.01172
      8       4.8929     -0.00000
      9       5.6064     -0.00000
     10       7.0908     -0.00000
     11       7.4577     -0.00000
     12       8.0182     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9978      1.00000
      2      -3.6569      1.00000
      3      -1.9886      1.00000
      4      -1.7592      1.00000
      5      -0.6207      1.00000
      6       1.0831      1.00000
      7       1.7253      1.00000
      8       4.1081     -0.00000
      9       4.3466     -0.00000
     10       6.5890     -0.00000
     11       7.0437     -0.00000
     12       7.8120     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9978      1.00000
      2      -3.6569      1.00000
      3      -1.9886      1.00000
      4      -1.7592      1.00000
      5      -0.6207      1.00000
      6       1.0831      1.00000
      7       1.7253      1.00000
      8       4.1081     -0.00000
      9       4.3466     -0.00000
     10       6.5890     -0.00000
     11       7.0437     -0.00000
     12       7.8120     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9978      1.00000
      2      -3.6569      1.00000
      3      -1.9886      1.00000
      4      -1.7592      1.00000
      5      -0.6207      1.00000
      6       1.0831      1.00000
      7       1.7253      1.00000
      8       4.1081     -0.00000
      9       4.3466     -0.00000
     10       6.5890     -0.00000
     11       7.0437     -0.00000
     12       7.8120     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9978      1.00000
      2      -3.6569      1.00000
      3      -1.9886      1.00000
      4      -1.7592      1.00000
      5      -0.6207      1.00000
      6       1.0831      1.00000
      7       1.7253      1.00000
      8       4.1081     -0.00000
      9       4.3466     -0.00000
     10       6.5890     -0.00000
     11       7.0437     -0.00000
     12       7.8120     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9978      1.00000
      2      -3.6569      1.00000
      3      -1.9886      1.00000
      4      -1.7592      1.00000
      5      -0.6207      1.00000
      6       1.0831      1.00000
      7       1.7253      1.00000
      8       4.1081     -0.00000
      9       4.3466     -0.00000
     10       6.5890     -0.00000
     11       7.0437     -0.00000
     12       7.8120     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9978      1.00000
      2      -3.6569      1.00000
      3      -1.9886      1.00000
      4      -1.7592      1.00000
      5      -0.6207      1.00000
      6       1.0831      1.00000
      7       1.7253      1.00000
      8       4.1081     -0.00000
      9       4.3466     -0.00000
     10       6.5890     -0.00000
     11       7.0437     -0.00000
     12       7.8120     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7214      1.00000
      2      -6.3822      1.00000
      3      -4.4044      1.00000
      4      -1.6150      1.00000
      5       1.5655      1.00000
      6       4.0115     -0.00000
      7       4.2687     -0.00000
      8       5.2879     -0.00000
      9       5.5127     -0.00000
     10       5.9846     -0.00000
     11       7.0953     -0.00000
     12       7.3951     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7214      1.00000
      2      -6.3822      1.00000
      3      -4.4044      1.00000
      4      -1.6150      1.00000
      5       1.5655      1.00000
      6       4.0115     -0.00000
      7       4.2687     -0.00000
      8       5.2879     -0.00000
      9       5.5127     -0.00000
     10       5.9846     -0.00000
     11       7.0953     -0.00000
     12       7.3951     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7214      1.00000
      2      -6.3822      1.00000
      3      -4.4044      1.00000
      4      -1.6150      1.00000
      5       1.5655      1.00000
      6       4.0115     -0.00000
      7       4.2687     -0.00000
      8       5.2879     -0.00000
      9       5.5127     -0.00000
     10       5.9846     -0.00000
     11       7.0953     -0.00000
     12       7.3951     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6031      1.00000
      2      -4.2614      1.00000
      3      -2.2986      1.00000
      4       0.1123      1.00000
      5       0.6610      1.00000
      6       1.9021      1.00000
      7       3.1710     -0.00711
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8301     -0.00000
     11       6.3495     -0.00000
     12       6.8972     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6031      1.00000
      2      -4.2614      1.00000
      3      -2.2986      1.00000
      4       0.1123      1.00000
      5       0.6610      1.00000
      6       1.9021      1.00000
      7       3.1710     -0.00711
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8301     -0.00000
     11       6.3495     -0.00000
     12       6.8972     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6031      1.00000
      2      -4.2614      1.00000
      3      -2.2986      1.00000
      4       0.1123      1.00000
      5       0.6610      1.00000
      6       1.9021      1.00000
      7       3.1710     -0.00711
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8301     -0.00000
     11       6.3495     -0.00000
     12       6.8972     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6031      1.00000
      2      -4.2614      1.00000
      3      -2.2986      1.00000
      4       0.1123      1.00000
      5       0.6610      1.00000
      6       1.9021      1.00000
      7       3.1710     -0.00711
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8301     -0.00000
     11       6.3495     -0.00000
     12       6.8972     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6031      1.00000
      2      -4.2614      1.00000
      3      -2.2986      1.00000
      4       0.1123      1.00000
      5       0.6610      1.00000
      6       1.9021      1.00000
      7       3.1710     -0.00711
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8301     -0.00000
     11       6.3495     -0.00000
     12       6.8972     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6031      1.00000
      2      -4.2614      1.00000
      3      -2.2986      1.00000
      4       0.1123      1.00000
      5       0.6610      1.00000
      6       1.9021      1.00000
      7       3.1710     -0.00711
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8301     -0.00000
     11       6.3495     -0.00000
     12       6.8972     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8978      1.00000
      2      -2.8590      1.00000
      3      -1.5945      1.00000
      4      -1.5627      1.00000
      5       0.0510      1.00000
      6       0.9185      1.00000
      7       2.7114      0.71659
      8       2.9704     -0.02910
      9       3.8368     -0.00000
     10       4.7705     -0.00000
     11       6.1535     -0.00000
     12       6.4671     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8978      1.00000
      2      -2.8590      1.00000
      3      -1.5945      1.00000
      4      -1.5627      1.00000
      5       0.0510      1.00000
      6       0.9185      1.00000
      7       2.7114      0.71660
      8       2.9704     -0.02910
      9       3.8368     -0.00000
     10       4.7705     -0.00000
     11       6.1535     -0.00000
     12       6.4671     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8978      1.00000
      2      -2.8590      1.00000
      3      -1.5945      1.00000
      4      -1.5627      1.00000
      5       0.0510      1.00000
      6       0.9185      1.00000
      7       2.7114      0.71659
      8       2.9704     -0.02910
      9       3.8368     -0.00000
     10       4.7705     -0.00000
     11       6.1535     -0.00000
     12       6.4671     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1780      1.00000
      2      -1.8582      1.00000
      3      -0.2162      1.00000
      4      -0.1791      1.00000
      5      -0.0640      1.00000
      6       0.9769      1.00000
      7       1.2733      1.00000
      8       2.4497      1.02484
      9       3.6623     -0.00000
     10       3.8167     -0.00000
     11       5.9469     -0.00000
     12       6.1134     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1780      1.00000
      2      -1.8582      1.00000
      3      -0.2162      1.00000
      4      -0.1791      1.00000
      5      -0.0640      1.00000
      6       0.9769      1.00000
      7       1.2733      1.00000
      8       2.4497      1.02484
      9       3.6623     -0.00000
     10       3.8167     -0.00000
     11       5.9469     -0.00000
     12       6.0767     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1780      1.00000
      2      -1.8582      1.00000
      3      -0.2162      1.00000
      4      -0.1791      1.00000
      5      -0.0640      1.00000
      6       0.9769      1.00000
      7       1.2733      1.00000
      8       2.4497      1.02484
      9       3.6623     -0.00000
     10       3.8167     -0.00000
     11       5.9469     -0.00000
     12       6.1126     -0.00000
 Fermi energy:         2.7625652457

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3331      1.00000
      2     -10.0065      1.00000
      3      -8.0480      1.00000
      4      -5.2828      1.00000
      5      -1.9548      1.00000
      6       1.9478      1.00000
      7       4.4956     -0.00000
      8       6.5205     -0.00000
      9       6.6802     -0.00000
     10      10.8118      0.00000
     11      10.8545      0.00000
     12      15.5964      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0327      1.00000
      2      -9.7052      1.00000
      3      -7.7446      1.00000
      4      -4.9733      1.00000
      5      -1.6507      1.00000
      6       2.2496      1.00087
      7       4.7524     -0.00000
      8       6.7701     -0.00000
      9       6.9243     -0.00000
     10      10.9557      0.00000
     11      11.0694      0.00000
     12      11.9931      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0327      1.00000
      2      -9.7052      1.00000
      3      -7.7446      1.00000
      4      -4.9733      1.00000
      5      -1.6507      1.00000
      6       2.2496      1.00087
      7       4.7524     -0.00000
      8       6.7701     -0.00000
      9       6.9243     -0.00000
     10      10.9557      0.00000
     11      11.0694      0.00000
     12      11.9931      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0327      1.00000
      2      -9.7052      1.00000
      3      -7.7446      1.00000
      4      -4.9733      1.00000
      5      -1.6507      1.00000
      6       2.2496      1.00087
      7       4.7524     -0.00000
      8       6.7701     -0.00000
      9       6.9243     -0.00000
     10      10.9557      0.00000
     11      11.0694      0.00000
     12      11.9931      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1313      1.00000
      2      -8.8006      1.00000
      3      -6.8341      1.00000
      4      -4.0485      1.00000
      5      -0.7448      1.00000
      6       3.1026     -0.01845
      7       5.4882     -0.00000
      8       7.2285     -0.00000
      9       7.5755     -0.00000
     10       8.1040     -0.00000
     11       8.7758      0.00000
     12      10.4243      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1313      1.00000
      2      -8.8006      1.00000
      3      -6.8341      1.00000
      4      -4.0485      1.00000
      5      -0.7448      1.00000
      6       3.1026     -0.01845
      7       5.4882     -0.00000
      8       7.2285     -0.00000
      9       7.5755     -0.00000
     10       8.1040     -0.00000
     11       8.7758      0.00000
     12      10.4243      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1313      1.00000
      2      -8.8006      1.00000
      3      -6.8341      1.00000
      4      -4.0485      1.00000
      5      -0.7448      1.00000
      6       3.1026     -0.01845
      7       5.4882     -0.00000
      8       7.2285     -0.00000
      9       7.5755     -0.00000
     10       8.1040     -0.00000
     11       8.7758      0.00000
     12      10.4243      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6265      1.00000
      2      -7.2900      1.00000
      3      -5.3154      1.00000
      4      -2.5221      1.00000
      5       0.7160      1.00000
      6       3.2842     -0.00073
      7       4.5071     -0.00000
      8       5.0002     -0.00000
      9       6.4608     -0.00000
     10       6.9382     -0.00000
     11       8.6985      0.00000
     12       8.9986      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6265      1.00000
      2      -7.2900      1.00000
      3      -5.3154      1.00000
      4      -2.5221      1.00000
      5       0.7160      1.00000
      6       3.2842     -0.00073
      7       4.5071     -0.00000
      8       5.0002     -0.00000
      9       6.4608     -0.00000
     10       6.9382     -0.00000
     11       8.6985      0.00000
     12       8.9967      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6265      1.00000
      2      -7.2900      1.00000
      3      -5.3154      1.00000
      4      -2.5221      1.00000
      5       0.7160      1.00000
      6       3.2842     -0.00073
      7       4.5071     -0.00000
      8       5.0002     -0.00000
      9       6.4608     -0.00000
     10       6.9382     -0.00000
     11       8.6985      0.00000
     12       8.9753      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5126      1.00000
      2      -5.1687      1.00000
      3      -3.1994      1.00000
      4      -0.7565      1.00000
      5      -0.2217      1.00000
      6       1.0679      1.00000
      7       2.8581      0.14173
      8       3.0713     -0.02558
      9       5.5217     -0.00000
     10       6.4856     -0.00000
     11       8.2680      0.00000
     12       8.6817      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5126      1.00000
      2      -5.1687      1.00000
      3      -3.1994      1.00000
      4      -0.7565      1.00000
      5      -0.2217      1.00000
      6       1.0679      1.00000
      7       2.8581      0.14174
      8       3.0713     -0.02558
      9       5.5217     -0.00000
     10       6.4856     -0.00000
     11       8.2680      0.00000
     12       8.6817      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5126      1.00000
      2      -5.1687      1.00000
      3      -3.1994      1.00000
      4      -0.7565      1.00000
      5      -0.2217      1.00000
      6       1.0679      1.00000
      7       2.8581      0.14174
      8       3.0713     -0.02558
      9       5.5217     -0.00000
     10       6.4856     -0.00000
     11       8.2680      0.00000
     12       8.6817      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8031      1.00000
      2      -3.7728      1.00000
      3      -2.4948      1.00000
      4      -2.4481      1.00000
      5      -0.8087      1.00000
      6       0.0396      1.00000
      7       2.3547      1.00700
      8       2.6128      0.97616
      9       5.2582     -0.00000
     10       5.6505     -0.00000
     11       8.4109      0.00000
     12       8.9886      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8031      1.00000
      2      -3.7728      1.00000
      3      -2.4948      1.00000
      4      -2.4481      1.00000
      5      -0.8087      1.00000
      6       0.0396      1.00000
      7       2.3547      1.00700
      8       2.6128      0.97616
      9       5.2582     -0.00000
     10       5.6505     -0.00000
     11       8.4109      0.00000
     12       8.9886      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8032      1.00000
      2      -3.7728      1.00000
      3      -2.4948      1.00000
      4      -2.4481      1.00000
      5      -0.8087      1.00000
      6       0.0396      1.00000
      7       2.3547      1.00700
      8       2.6128      0.97616
      9       5.2582     -0.00000
     10       5.6505     -0.00000
     11       8.4109      0.00000
     12       8.9886      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4319      1.00000
      2      -9.1023      1.00000
      3      -7.1376      1.00000
      4      -4.3562      1.00000
      5      -1.0456      1.00000
      6       2.8285      0.23575
      7       5.2548     -0.00000
      8       7.2494     -0.00000
      9       7.3834     -0.00000
     10       9.9416      0.00000
     11       9.9728      0.00000
     12      10.8484      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4319      1.00000
      2      -9.1023      1.00000
      3      -7.1376      1.00000
      4      -4.3562      1.00000
      5      -1.0456      1.00000
      6       2.8285      0.23575
      7       5.2548     -0.00000
      8       7.2494     -0.00000
      9       7.3834     -0.00000
     10       9.9416      0.00000
     11       9.9728      0.00000
     12      10.8456      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4319      1.00000
      2      -9.1023      1.00000
      3      -7.1376      1.00000
      4      -4.3562      1.00000
      5      -1.0456      1.00000
      6       2.8285      0.23575
      7       5.2548     -0.00000
      8       7.2494     -0.00000
      9       7.3834     -0.00000
     10       9.9416      0.00000
     11       9.9728      0.00000
     12      10.8471      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2288      1.00000
      2      -7.8948      1.00000
      3      -5.9229      1.00000
      4      -3.1286      1.00000
      5       0.1484      1.00000
      6       3.8500     -0.00000
      7       5.6194     -0.00000
      8       6.4173     -0.00000
      9       6.9374     -0.00000
     10       8.0102     -0.00000
     11       8.3986      0.00000
     12       8.5538      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2288      1.00000
      2      -7.8948      1.00000
      3      -5.9229      1.00000
      4      -3.1286      1.00000
      5       0.1484      1.00000
      6       3.8500     -0.00000
      7       5.6194     -0.00000
      8       6.4173     -0.00000
      9       6.9374     -0.00000
     10       8.0102     -0.00000
     11       8.3986      0.00000
     12       8.5538      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2288      1.00000
      2      -7.8948      1.00000
      3      -5.9229      1.00000
      4      -3.1286      1.00000
      5       0.1484      1.00000
      6       3.8500     -0.00000
      7       5.6194     -0.00000
      8       6.4173     -0.00000
      9       6.9374     -0.00000
     10       8.0102     -0.00000
     11       8.3986      0.00000
     12       8.5538      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2288      1.00000
      2      -7.8948      1.00000
      3      -5.9229      1.00000
      4      -3.1286      1.00000
      5       0.1484      1.00000
      6       3.8500     -0.00000
      7       5.6194     -0.00000
      8       6.4173     -0.00000
      9       6.9374     -0.00000
     10       8.0102     -0.00000
     11       8.3986      0.00000
     12       8.5538      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2288      1.00000
      2      -7.8948      1.00000
      3      -5.9229      1.00000
      4      -3.1286      1.00000
      5       0.1484      1.00000
      6       3.8500     -0.00000
      7       5.6194     -0.00000
      8       6.4173     -0.00000
      9       6.9374     -0.00000
     10       8.0102     -0.00000
     11       8.3986      0.00000
     12       8.5538      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2288      1.00000
      2      -7.8948      1.00000
      3      -5.9229      1.00000
      4      -3.1286      1.00000
      5       0.1484      1.00000
      6       3.8500     -0.00000
      7       5.6194     -0.00000
      8       6.4173     -0.00000
      9       6.9374     -0.00000
     10       8.0102     -0.00000
     11       8.3986      0.00000
     12       8.5538      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4195      1.00000
      2      -6.0788      1.00000
      3      -4.1017      1.00000
      4      -1.3313      1.00000
      5       1.3715      1.00000
      6       2.1590      1.00008
      7       3.1369     -0.01172
      8       4.8929     -0.00000
      9       5.6064     -0.00000
     10       7.0908     -0.00000
     11       7.4577     -0.00000
     12       8.0182     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4195      1.00000
      2      -6.0788      1.00000
      3      -4.1017      1.00000
      4      -1.3313      1.00000
      5       1.3715      1.00000
      6       2.1590      1.00008
      7       3.1369     -0.01172
      8       4.8929     -0.00000
      9       5.6064     -0.00000
     10       7.0908     -0.00000
     11       7.4577     -0.00000
     12       8.0182     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4195      1.00000
      2      -6.0788      1.00000
      3      -4.1017      1.00000
      4      -1.3313      1.00000
      5       1.3715      1.00000
      6       2.1590      1.00008
      7       3.1369     -0.01172
      8       4.8929     -0.00000
      9       5.6064     -0.00000
     10       7.0908     -0.00000
     11       7.4577     -0.00000
     12       8.0182     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4195      1.00000
      2      -6.0788      1.00000
      3      -4.1017      1.00000
      4      -1.3313      1.00000
      5       1.3715      1.00000
      6       2.1590      1.00008
      7       3.1369     -0.01172
      8       4.8929     -0.00000
      9       5.6064     -0.00000
     10       7.0908     -0.00000
     11       7.4577     -0.00000
     12       8.0182     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4195      1.00000
      2      -6.0788      1.00000
      3      -4.1017      1.00000
      4      -1.3313      1.00000
      5       1.3715      1.00000
      6       2.1590      1.00008
      7       3.1369     -0.01172
      8       4.8929     -0.00000
      9       5.6064     -0.00000
     10       7.0908     -0.00000
     11       7.4577     -0.00000
     12       8.0182     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4195      1.00000
      2      -6.0788      1.00000
      3      -4.1017      1.00000
      4      -1.3313      1.00000
      5       1.3715      1.00000
      6       2.1590      1.00008
      7       3.1369     -0.01172
      8       4.8929     -0.00000
      9       5.6064     -0.00000
     10       7.0908     -0.00000
     11       7.4577     -0.00000
     12       8.0182     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9978      1.00000
      2      -3.6569      1.00000
      3      -1.9886      1.00000
      4      -1.7592      1.00000
      5      -0.6207      1.00000
      6       1.0831      1.00000
      7       1.7253      1.00000
      8       4.1081     -0.00000
      9       4.3466     -0.00000
     10       6.5890     -0.00000
     11       7.0437     -0.00000
     12       7.8120     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9978      1.00000
      2      -3.6569      1.00000
      3      -1.9886      1.00000
      4      -1.7592      1.00000
      5      -0.6207      1.00000
      6       1.0831      1.00000
      7       1.7253      1.00000
      8       4.1081     -0.00000
      9       4.3466     -0.00000
     10       6.5890     -0.00000
     11       7.0437     -0.00000
     12       7.8120     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9978      1.00000
      2      -3.6569      1.00000
      3      -1.9886      1.00000
      4      -1.7592      1.00000
      5      -0.6207      1.00000
      6       1.0831      1.00000
      7       1.7253      1.00000
      8       4.1081     -0.00000
      9       4.3466     -0.00000
     10       6.5890     -0.00000
     11       7.0437     -0.00000
     12       7.8120     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9978      1.00000
      2      -3.6569      1.00000
      3      -1.9886      1.00000
      4      -1.7592      1.00000
      5      -0.6207      1.00000
      6       1.0831      1.00000
      7       1.7253      1.00000
      8       4.1081     -0.00000
      9       4.3466     -0.00000
     10       6.5890     -0.00000
     11       7.0437     -0.00000
     12       7.8120     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9978      1.00000
      2      -3.6569      1.00000
      3      -1.9886      1.00000
      4      -1.7592      1.00000
      5      -0.6207      1.00000
      6       1.0831      1.00000
      7       1.7253      1.00000
      8       4.1081     -0.00000
      9       4.3466     -0.00000
     10       6.5890     -0.00000
     11       7.0437     -0.00000
     12       7.8120     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9978      1.00000
      2      -3.6569      1.00000
      3      -1.9886      1.00000
      4      -1.7592      1.00000
      5      -0.6207      1.00000
      6       1.0831      1.00000
      7       1.7253      1.00000
      8       4.1081     -0.00000
      9       4.3466     -0.00000
     10       6.5890     -0.00000
     11       7.0437     -0.00000
     12       7.8120     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7214      1.00000
      2      -6.3822      1.00000
      3      -4.4044      1.00000
      4      -1.6150      1.00000
      5       1.5655      1.00000
      6       4.0115     -0.00000
      7       4.2687     -0.00000
      8       5.2879     -0.00000
      9       5.5127     -0.00000
     10       5.9846     -0.00000
     11       7.0953     -0.00000
     12       7.3951     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7214      1.00000
      2      -6.3822      1.00000
      3      -4.4044      1.00000
      4      -1.6150      1.00000
      5       1.5655      1.00000
      6       4.0115     -0.00000
      7       4.2687     -0.00000
      8       5.2879     -0.00000
      9       5.5127     -0.00000
     10       5.9846     -0.00000
     11       7.0953     -0.00000
     12       7.3951     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7214      1.00000
      2      -6.3822      1.00000
      3      -4.4044      1.00000
      4      -1.6150      1.00000
      5       1.5655      1.00000
      6       4.0115     -0.00000
      7       4.2687     -0.00000
      8       5.2879     -0.00000
      9       5.5127     -0.00000
     10       5.9846     -0.00000
     11       7.0953     -0.00000
     12       7.3951     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6031      1.00000
      2      -4.2614      1.00000
      3      -2.2986      1.00000
      4       0.1123      1.00000
      5       0.6610      1.00000
      6       1.9021      1.00000
      7       3.1710     -0.00711
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8301     -0.00000
     11       6.3495     -0.00000
     12       6.8972     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6031      1.00000
      2      -4.2614      1.00000
      3      -2.2986      1.00000
      4       0.1123      1.00000
      5       0.6610      1.00000
      6       1.9021      1.00000
      7       3.1710     -0.00711
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8301     -0.00000
     11       6.3495     -0.00000
     12       6.8972     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6031      1.00000
      2      -4.2614      1.00000
      3      -2.2986      1.00000
      4       0.1123      1.00000
      5       0.6610      1.00000
      6       1.9021      1.00000
      7       3.1710     -0.00711
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8301     -0.00000
     11       6.3495     -0.00000
     12       6.8972     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6031      1.00000
      2      -4.2614      1.00000
      3      -2.2986      1.00000
      4       0.1123      1.00000
      5       0.6610      1.00000
      6       1.9021      1.00000
      7       3.1710     -0.00711
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8301     -0.00000
     11       6.3495     -0.00000
     12       6.8972     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6031      1.00000
      2      -4.2614      1.00000
      3      -2.2986      1.00000
      4       0.1123      1.00000
      5       0.6610      1.00000
      6       1.9021      1.00000
      7       3.1710     -0.00711
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8301     -0.00000
     11       6.3495     -0.00000
     12       6.8972     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6031      1.00000
      2      -4.2614      1.00000
      3      -2.2986      1.00000
      4       0.1123      1.00000
      5       0.6610      1.00000
      6       1.9021      1.00000
      7       3.1710     -0.00711
      8       3.6683     -0.00000
      9       4.0111     -0.00000
     10       4.8301     -0.00000
     11       6.3495     -0.00000
     12       6.8972     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8978      1.00000
      2      -2.8590      1.00000
      3      -1.5945      1.00000
      4      -1.5627      1.00000
      5       0.0510      1.00000
      6       0.9185      1.00000
      7       2.7114      0.71659
      8       2.9704     -0.02910
      9       3.8368     -0.00000
     10       4.7705     -0.00000
     11       6.1535     -0.00000
     12       6.4671     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8978      1.00000
      2      -2.8590      1.00000
      3      -1.5945      1.00000
      4      -1.5627      1.00000
      5       0.0510      1.00000
      6       0.9185      1.00000
      7       2.7114      0.71659
      8       2.9704     -0.02910
      9       3.8368     -0.00000
     10       4.7705     -0.00000
     11       6.1535     -0.00000
     12       6.4671     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8978      1.00000
      2      -2.8590      1.00000
      3      -1.5945      1.00000
      4      -1.5627      1.00000
      5       0.0510      1.00000
      6       0.9185      1.00000
      7       2.7114      0.71658
      8       2.9704     -0.02910
      9       3.8368     -0.00000
     10       4.7705     -0.00000
     11       6.1535     -0.00000
     12       6.4671     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1780      1.00000
      2      -1.8582      1.00000
      3      -0.2162      1.00000
      4      -0.1791      1.00000
      5      -0.0640      1.00000
      6       0.9769      1.00000
      7       1.2733      1.00000
      8       2.4497      1.02483
      9       3.6623     -0.00000
     10       3.8167     -0.00000
     11       5.9469     -0.00000
     12       6.1312     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1780      1.00000
      2      -1.8582      1.00000
      3      -0.2162      1.00000
      4      -0.1791      1.00000
      5      -0.0640      1.00000
      6       0.9769      1.00000
      7       1.2733      1.00000
      8       2.4497      1.02483
      9       3.6623     -0.00000
     10       3.8167     -0.00000
     11       5.9469     -0.00000
     12       6.1459     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1780      1.00000
      2      -1.8582      1.00000
      3      -0.2162      1.00000
      4      -0.1791      1.00000
      5      -0.0640      1.00000
      6       0.9769      1.00000
      7       1.2733      1.00000
      8       2.4497      1.02483
      9       3.6623     -0.00000
     10       3.8167     -0.00000
     11       5.9469     -0.00000
     12       6.1577     -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
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.802  23.557   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.802  23.557  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009  -0.000   5.471   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.405 -62.171   0.000  -0.125  -0.000  -0.000  -0.014   0.000
-62.171  33.205  -0.000   0.058   0.000   0.000   0.009  -0.000
  0.000  -0.000   2.099   0.000   0.000  -0.326  -0.000  -0.000
 -0.125   0.058   0.000   1.663  -0.000  -0.000  -0.255   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
 -0.014   0.009  -0.000  -0.255   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      0.0014: real time      0.0014
    FORHF :  cpu time    115.0102: real time    115.9302
    FORNL :  cpu time      0.3437: real time      0.3491
    FORCOR:  cpu time      1.8862: real time      1.8975
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.261E-05 -.261E-06 0.155E+03   0.412E-13 0.248E-13 -.154E+03   0.195E-05 -.334E-06 -.113E+01
   -.124E-04 0.133E-05 0.508E+02   -.139E-12 -.792E-13 -.512E+02   0.130E-04 -.101E-05 0.534E+00
   -.602E-05 0.347E-05 -.526E+02   0.139E-12 0.841E-13 0.528E+02   0.865E-05 -.473E-05 -.246E+00
   0.595E-05 -.136E-05 -.153E+03   -.403E-13 -.249E-13 0.153E+03   -.661E-05 0.124E-05 0.830E+00
 -----------------------------------------------------------------------------------------------
   -.128E-04 0.513E-05 -.235E-01   0.721E-15 0.484E-14 -.284E-13   0.169E-04 -.483E-05 -.845E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.157339
      1.42873      0.82488      2.33311        -0.000000      0.000001      0.148849
      2.85746      1.64976      4.66029         0.000002     -0.000001     -0.009402
      0.00000      0.00000      7.05757        -0.000001      0.000000      0.017893
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000000     -0.031695


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97651385 eV

  energy  without entropy=      -10.97696995  energy(sigma->0) =      -10.97666588
 
 d Force = 0.1805896E-05[ 0.178E-05, 0.183E-05]  d Energy = 0.6715709E-06 0.113E-05
 d Force = 0.4306804E-01[ 0.431E-01, 0.431E-01]  d Ewald  = 0.4306804E-01-0.364E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8807: real time      1.8923


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.197E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0033
 eigenvalue spectrum of G is  0.0033


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0643
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0339: real time      0.0341
    POTLOK:  cpu time      1.8795: real time      1.8915
    EDDIAG:  cpu time    155.9310: real time    157.3286
    CHARGE:  cpu time      0.1553: real time      0.1567
 writing wavefunctions
     LOOP+:  cpu time   1699.8944: real time   1715.1794


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6504
    SETDIJ:  cpu time      1.2361: real time      1.2417
    TRIAL :  cpu time    156.2318: real time    157.6316
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1563: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    158.2755: real time    159.6891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1202549E-02  (-0.3762522E-02)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0021063 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95706968
  -Hartree energ DENC   =      -500.28628415
  -exchange      EXHF   =        26.41794241
  -V(xc)+E(xc)   XCENC  =       -66.91533009
  PAW double counting   =     81929.74284125   -81848.97526073
  entropy T*S    EENTRO =         0.00048096
  eigenvalues    EBANDS =       -34.82612329
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97530389 eV

  energy without entropy =      -10.97578485  energy(sigma->0) =      -10.97546421
  exchange ACFDT corr.  =        -0.00175935  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6493
    SETDIJ:  cpu time      1.2371: real time      1.2426
    TRIAL :  cpu time    155.9699: real time    157.3674
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    158.0093: real time    159.4199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8366967E-03  (-0.8856183E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0021061 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95706968
  -Hartree energ DENC   =      -500.31257244
  -exchange      EXHF   =        26.41845144
  -V(xc)+E(xc)   XCENC  =       -66.91519669
  PAW double counting   =     81927.40738531   -81846.63980138
  entropy T*S    EENTRO =         0.00047700
  eigenvalues    EBANDS =       -34.80139062
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97614058 eV

  energy without entropy =      -10.97661758  energy(sigma->0) =      -10.97629958
  exchange ACFDT corr.  =        -0.00171981  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6502
    SETDIJ:  cpu time      1.2362: real time      1.2416
    TRIAL :  cpu time    156.1743: real time    157.5813
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1557: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    158.2131: real time    159.6332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8169061E-04  (-0.9693369E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0021065 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95706968
  -Hartree energ DENC   =      -500.30883792
  -exchange      EXHF   =        26.41840701
  -V(xc)+E(xc)   XCENC  =       -66.91521109
  PAW double counting   =     81927.84450436   -81847.07691725
  entropy T*S    EENTRO =         0.00043744
  eigenvalues    EBANDS =       -34.80514722
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97622228 eV

  energy without entropy =      -10.97665971  energy(sigma->0) =      -10.97636809
  exchange ACFDT corr.  =        -0.00172192  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6494
    SETDIJ:  cpu time      1.2367: real time      1.2423
    TRIAL :  cpu time    156.1638: real time    157.5821
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1567: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    158.2037: real time    159.6351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1854362E-03  (-0.4525965E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0021063 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95706968
  -Hartree energ DENC   =      -500.29302477
  -exchange      EXHF   =        26.41811302
  -V(xc)+E(xc)   XCENC  =       -66.91529115
  PAW double counting   =     81929.46338379   -81848.69582100
  entropy T*S    EENTRO =         0.00044094
  eigenvalues    EBANDS =       -34.82070786
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97640771 eV

  energy without entropy =      -10.97684865  energy(sigma->0) =      -10.97655469
  exchange ACFDT corr.  =        -0.00174323  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6494
    SETDIJ:  cpu time      1.2368: real time      1.2424
    TRIAL :  cpu time    156.2378: real time    157.6413
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1567: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time    158.2774: real time    159.6939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4048689E-04  (-0.2489896E-03)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0021059 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95706968
  -Hartree energ DENC   =      -500.29519444
  -exchange      EXHF   =        26.41814116
  -V(xc)+E(xc)   XCENC  =       -66.91528362
  PAW double counting   =     81929.45302338   -81848.68546077
  entropy T*S    EENTRO =         0.00046171
  eigenvalues    EBANDS =       -34.81861766
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97644820 eV

  energy without entropy =      -10.97690991  energy(sigma->0) =      -10.97660210
  exchange ACFDT corr.  =        -0.00174134  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6499
    SETDIJ:  cpu time      1.2370: real time      1.2425
    TRIAL :  cpu time    156.4373: real time    157.8505
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1569: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time    158.4774: real time    159.9039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4045885E-04  (-0.1869929E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0021059 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95706968
  -Hartree energ DENC   =      -500.30375382
  -exchange      EXHF   =        26.41829437
  -V(xc)+E(xc)   XCENC  =       -66.91524355
  PAW double counting   =     81928.74087311   -81847.97328971
  entropy T*S    EENTRO =         0.00045957
  eigenvalues    EBANDS =       -34.81033359
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97648866 eV

  energy without entropy =      -10.97694823  energy(sigma->0) =      -10.97664185
  exchange ACFDT corr.  =        -0.00173012  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6495
    SETDIJ:  cpu time      1.2369: real time      1.2426
    TRIAL :  cpu time    156.1943: real time    157.5988
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    158.2335: real time    159.6512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1612648E-04  (-0.6414928E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0021060 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95706968
  -Hartree energ DENC   =      -500.30293205
  -exchange      EXHF   =        26.41828420
  -V(xc)+E(xc)   XCENC  =       -66.91524634
  PAW double counting   =     81928.89732781   -81848.12974507
  entropy T*S    EENTRO =         0.00044888
  eigenvalues    EBANDS =       -34.81115575
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97650478 eV

  energy without entropy =      -10.97695366  energy(sigma->0) =      -10.97665441
  exchange ACFDT corr.  =        -0.00173126  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6501
    SETDIJ:  cpu time      1.2374: real time      1.2430
    TRIAL :  cpu time    156.1077: real time    157.5125
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    156.0860: real time    157.4840
    CHARGE:  cpu time      0.1556: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    314.2335: real time    317.0495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8459494E-05  (-0.6874353E-05)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0021059 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.95706968
  -Hartree energ DENC   =      -500.29848625
  -exchange      EXHF   =        26.41822134
  -V(xc)+E(xc)   XCENC  =       -66.91526584
  PAW double counting   =     81929.40140872   -81848.63383984
  entropy T*S    EENTRO =         0.00045023
  eigenvalues    EBANDS =       -34.81549180
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97651324 eV

  energy without entropy =      -10.97696347  energy(sigma->0) =      -10.97666332
  exchange ACFDT corr.  =        -0.00173701  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0885


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4903       2 -70.4008       3 -70.3956       4 -70.4789
 
 
 
 E-fermi :   2.7626     XC(G=0):  -4.7911     alpha+bet : -8.1680

 Fermi energy:         2.7625587084

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3357      1.00000
      2     -10.0051      1.00000
      3      -8.0467      1.00000
      4      -5.2834      1.00000
      5      -1.9551      1.00000
      6       1.9484      1.00000
      7       4.4955     -0.00000
      8       6.5206     -0.00000
      9       6.6802     -0.00000
     10      10.8114      0.00000
     11      10.8549      0.00000
     12      15.5681      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0354      1.00000
      2      -9.7038      1.00000
      3      -7.7433      1.00000
      4      -4.9739      1.00000
      5      -1.6510      1.00000
      6       2.2503      1.00087
      7       4.7522     -0.00000
      8       6.7702     -0.00000
      9       6.9242     -0.00000
     10      10.9554      0.00000
     11      11.0695      0.00000
     12      11.9906      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0354      1.00000
      2      -9.7038      1.00000
      3      -7.7433      1.00000
      4      -4.9739      1.00000
      5      -1.6510      1.00000
      6       2.2503      1.00087
      7       4.7522     -0.00000
      8       6.7702     -0.00000
      9       6.9242     -0.00000
     10      10.9554      0.00000
     11      11.0695      0.00000
     12      11.9906      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0354      1.00000
      2      -9.7038      1.00000
      3      -7.7433      1.00000
      4      -4.9739      1.00000
      5      -1.6510      1.00000
      6       2.2503      1.00087
      7       4.7522     -0.00000
      8       6.7702     -0.00000
      9       6.9242     -0.00000
     10      10.9554      0.00000
     11      11.0695      0.00000
     12      11.9906      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1340      1.00000
      2      -8.7992      1.00000
      3      -6.8328      1.00000
      4      -4.0492      1.00000
      5      -0.7451      1.00000
      6       3.1032     -0.01847
      7       5.4881     -0.00000
      8       7.2273     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7776      0.00000
     12      10.4256      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1340      1.00000
      2      -8.7992      1.00000
      3      -6.8328      1.00000
      4      -4.0492      1.00000
      5      -0.7451      1.00000
      6       3.1032     -0.01847
      7       5.4881     -0.00000
      8       7.2273     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7776      0.00000
     12      10.4256      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1340      1.00000
      2      -8.7992      1.00000
      3      -6.8328      1.00000
      4      -4.0492      1.00000
      5      -0.7451      1.00000
      6       3.1032     -0.01847
      7       5.4881     -0.00000
      8       7.2273     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7776      0.00000
     12      10.4256      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6293      1.00000
      2      -7.2885      1.00000
      3      -5.3141      1.00000
      4      -2.5227      1.00000
      5       0.7157      1.00000
      6       3.2819     -0.00072
      7       4.5071     -0.00000
      8       5.0020     -0.00000
      9       6.4620     -0.00000
     10       6.9381     -0.00000
     11       8.6983      0.00000
     12       8.9543      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6293      1.00000
      2      -7.2885      1.00000
      3      -5.3141      1.00000
      4      -2.5227      1.00000
      5       0.7157      1.00000
      6       3.2819     -0.00072
      7       4.5071     -0.00000
      8       5.0020     -0.00000
      9       6.4620     -0.00000
     10       6.9381     -0.00000
     11       8.6983      0.00000
     12       8.9556      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6293      1.00000
      2      -7.2885      1.00000
      3      -5.3141      1.00000
      4      -2.5227      1.00000
      5       0.7157      1.00000
      6       3.2819     -0.00072
      7       4.5071     -0.00000
      8       5.0020     -0.00000
      9       6.4620     -0.00000
     10       6.9381     -0.00000
     11       8.6983      0.00000
     12       8.9552      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5154      1.00000
      2      -5.1672      1.00000
      3      -3.1981      1.00000
      4      -0.7586      1.00000
      5      -0.2224      1.00000
      6       1.0689      1.00000
      7       2.8585      0.14179
      8       3.0720     -0.02560
      9       5.5212     -0.00000
     10       6.4861     -0.00000
     11       8.2677      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5154      1.00000
      2      -5.1672      1.00000
      3      -3.1981      1.00000
      4      -0.7586      1.00000
      5      -0.2224      1.00000
      6       1.0689      1.00000
      7       2.8585      0.14180
      8       3.0720     -0.02560
      9       5.5212     -0.00000
     10       6.4861     -0.00000
     11       8.2677      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5154      1.00000
      2      -5.1672      1.00000
      3      -3.1981      1.00000
      4      -0.7586      1.00000
      5      -0.2224      1.00000
      6       1.0689      1.00000
      7       2.8585      0.14180
      8       3.0720     -0.02560
      9       5.5212     -0.00000
     10       6.4861     -0.00000
     11       8.2677      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8062      1.00000
      2      -3.7755      1.00000
      3      -2.4973      1.00000
      4      -2.4425      1.00000
      5      -0.8071      1.00000
      6       0.0406      1.00000
      7       2.3542      1.00700
      8       2.6122      0.97621
      9       5.2582     -0.00000
     10       5.6499     -0.00000
     11       8.4115      0.00000
     12       8.9889      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8062      1.00000
      2      -3.7755      1.00000
      3      -2.4973      1.00000
      4      -2.4425      1.00000
      5      -0.8071      1.00000
      6       0.0406      1.00000
      7       2.3542      1.00700
      8       2.6122      0.97621
      9       5.2582     -0.00000
     10       5.6499     -0.00000
     11       8.4115      0.00000
     12       8.9889      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8062      1.00000
      2      -3.7755      1.00000
      3      -2.4973      1.00000
      4      -2.4425      1.00000
      5      -0.8071      1.00000
      6       0.0406      1.00000
      7       2.3542      1.00700
      8       2.6122      0.97621
      9       5.2582     -0.00000
     10       5.6499     -0.00000
     11       8.4115      0.00000
     12       8.9889      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4345      1.00000
      2      -9.1008      1.00000
      3      -7.1364      1.00000
      4      -4.3568      1.00000
      5      -1.0459      1.00000
      6       2.8291      0.23613
      7       5.2546     -0.00000
      8       7.2495     -0.00000
      9       7.3833     -0.00000
     10       9.9355      0.00000
     11       9.9733      0.00000
     12      10.8506      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4345      1.00000
      2      -9.1008      1.00000
      3      -7.1364      1.00000
      4      -4.3568      1.00000
      5      -1.0459      1.00000
      6       2.8291      0.23613
      7       5.2546     -0.00000
      8       7.2495     -0.00000
      9       7.3833     -0.00000
     10       9.9355      0.00000
     11       9.9733      0.00000
     12      10.8509      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4345      1.00000
      2      -9.1008      1.00000
      3      -7.1364      1.00000
      4      -4.3568      1.00000
      5      -1.0459      1.00000
      6       2.8291      0.23613
      7       5.2546     -0.00000
      8       7.2495     -0.00000
      9       7.3833     -0.00000
     10       9.9355      0.00000
     11       9.9733      0.00000
     12      10.8525      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8934      1.00000
      3      -5.9217      1.00000
      4      -3.1293      1.00000
      5       0.1481      1.00000
      6       3.8504     -0.00000
      7       5.6173     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3991      0.00000
     12       8.5540      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8934      1.00000
      3      -5.9217      1.00000
      4      -3.1293      1.00000
      5       0.1481      1.00000
      6       3.8504     -0.00000
      7       5.6173     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3991      0.00000
     12       8.5540      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8934      1.00000
      3      -5.9217      1.00000
      4      -3.1293      1.00000
      5       0.1481      1.00000
      6       3.8504     -0.00000
      7       5.6173     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3991      0.00000
     12       8.5540      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8934      1.00000
      3      -5.9217      1.00000
      4      -3.1293      1.00000
      5       0.1481      1.00000
      6       3.8504     -0.00000
      7       5.6173     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3991      0.00000
     12       8.5540      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8934      1.00000
      3      -5.9217      1.00000
      4      -3.1293      1.00000
      5       0.1481      1.00000
      6       3.8504     -0.00000
      7       5.6173     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3991      0.00000
     12       8.5540      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8934      1.00000
      3      -5.9217      1.00000
      4      -3.1293      1.00000
      5       0.1481      1.00000
      6       3.8504     -0.00000
      7       5.6173     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3991      0.00000
     12       8.5540      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4223      1.00000
      2      -6.0773      1.00000
      3      -4.1004      1.00000
      4      -1.3320      1.00000
      5       1.3700      1.00000
      6       2.1577      1.00008
      7       3.1381     -0.01173
      8       4.8943     -0.00000
      9       5.6069     -0.00000
     10       7.0887     -0.00000
     11       7.4574     -0.00000
     12       8.0177     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4223      1.00000
      2      -6.0773      1.00000
      3      -4.1004      1.00000
      4      -1.3320      1.00000
      5       1.3700      1.00000
      6       2.1577      1.00008
      7       3.1381     -0.01173
      8       4.8943     -0.00000
      9       5.6069     -0.00000
     10       7.0887     -0.00000
     11       7.4574     -0.00000
     12       8.0177     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4223      1.00000
      2      -6.0773      1.00000
      3      -4.1004      1.00000
      4      -1.3320      1.00000
      5       1.3700      1.00000
      6       2.1577      1.00008
      7       3.1381     -0.01173
      8       4.8943     -0.00000
      9       5.6069     -0.00000
     10       7.0887     -0.00000
     11       7.4574     -0.00000
     12       8.0177     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4223      1.00000
      2      -6.0773      1.00000
      3      -4.1004      1.00000
      4      -1.3320      1.00000
      5       1.3700      1.00000
      6       2.1577      1.00008
      7       3.1381     -0.01173
      8       4.8943     -0.00000
      9       5.6069     -0.00000
     10       7.0887     -0.00000
     11       7.4574     -0.00000
     12       8.0177     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4223      1.00000
      2      -6.0773      1.00000
      3      -4.1004      1.00000
      4      -1.3320      1.00000
      5       1.3700      1.00000
      6       2.1577      1.00008
      7       3.1381     -0.01173
      8       4.8943     -0.00000
      9       5.6069     -0.00000
     10       7.0887     -0.00000
     11       7.4574     -0.00000
     12       8.0177     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4223      1.00000
      2      -6.0773      1.00000
      3      -4.1004      1.00000
      4      -1.3320      1.00000
      5       1.3700      1.00000
      6       2.1577      1.00008
      7       3.1381     -0.01173
      8       4.8943     -0.00000
      9       5.6069     -0.00000
     10       7.0887     -0.00000
     11       7.4574     -0.00000
     12       8.0177     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0006      1.00000
      2      -3.6554      1.00000
      3      -1.9923      1.00000
      4      -1.7569      1.00000
      5      -0.6192      1.00000
      6       1.0832      1.00000
      7       1.7259      1.00000
      8       4.1075     -0.00000
      9       4.3464     -0.00000
     10       6.5869     -0.00000
     11       7.0435     -0.00000
     12       7.8119     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0006      1.00000
      2      -3.6554      1.00000
      3      -1.9923      1.00000
      4      -1.7569      1.00000
      5      -0.6192      1.00000
      6       1.0832      1.00000
      7       1.7259      1.00000
      8       4.1075     -0.00000
      9       4.3464     -0.00000
     10       6.5869     -0.00000
     11       7.0435     -0.00000
     12       7.8119     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0006      1.00000
      2      -3.6554      1.00000
      3      -1.9923      1.00000
      4      -1.7569      1.00000
      5      -0.6192      1.00000
      6       1.0832      1.00000
      7       1.7259      1.00000
      8       4.1075     -0.00000
      9       4.3464     -0.00000
     10       6.5869     -0.00000
     11       7.0435     -0.00000
     12       7.8119     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0006      1.00000
      2      -3.6554      1.00000
      3      -1.9923      1.00000
      4      -1.7569      1.00000
      5      -0.6192      1.00000
      6       1.0832      1.00000
      7       1.7259      1.00000
      8       4.1075     -0.00000
      9       4.3464     -0.00000
     10       6.5869     -0.00000
     11       7.0435     -0.00000
     12       7.8119     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0006      1.00000
      2      -3.6554      1.00000
      3      -1.9923      1.00000
      4      -1.7569      1.00000
      5      -0.6192      1.00000
      6       1.0832      1.00000
      7       1.7259      1.00000
      8       4.1075     -0.00000
      9       4.3464     -0.00000
     10       6.5869     -0.00000
     11       7.0435     -0.00000
     12       7.8119     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0006      1.00000
      2      -3.6554      1.00000
      3      -1.9923      1.00000
      4      -1.7569      1.00000
      5      -0.6192      1.00000
      6       1.0832      1.00000
      7       1.7259      1.00000
      8       4.1075     -0.00000
      9       4.3464     -0.00000
     10       6.5869     -0.00000
     11       7.0435     -0.00000
     12       7.8119     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7241      1.00000
      2      -6.3807      1.00000
      3      -4.4031      1.00000
      4      -1.6156      1.00000
      5       1.5652      1.00000
      6       4.0096     -0.00000
      7       4.2654     -0.00000
      8       5.2897     -0.00000
      9       5.5113     -0.00000
     10       5.9880     -0.00000
     11       7.0965     -0.00000
     12       7.3956     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7241      1.00000
      2      -6.3807      1.00000
      3      -4.4031      1.00000
      4      -1.6156      1.00000
      5       1.5652      1.00000
      6       4.0096     -0.00000
      7       4.2654     -0.00000
      8       5.2897     -0.00000
      9       5.5113     -0.00000
     10       5.9880     -0.00000
     11       7.0965     -0.00000
     12       7.3956     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7241      1.00000
      2      -6.3807      1.00000
      3      -4.4031      1.00000
      4      -1.6156      1.00000
      5       1.5652      1.00000
      6       4.0096     -0.00000
      7       4.2654     -0.00000
      8       5.2897     -0.00000
      9       5.5113     -0.00000
     10       5.9880     -0.00000
     11       7.0965     -0.00000
     12       7.3956     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6059      1.00000
      2      -4.2599      1.00000
      3      -2.2973      1.00000
      4       0.1101      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1684     -0.00710
      8       3.6705     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3498     -0.00000
     12       6.8980     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6059      1.00000
      2      -4.2599      1.00000
      3      -2.2973      1.00000
      4       0.1101      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1684     -0.00710
      8       3.6705     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3498     -0.00000
     12       6.8980     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6059      1.00000
      2      -4.2599      1.00000
      3      -2.2973      1.00000
      4       0.1101      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1684     -0.00710
      8       3.6705     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3498     -0.00000
     12       6.8980     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6059      1.00000
      2      -4.2599      1.00000
      3      -2.2973      1.00000
      4       0.1101      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1684     -0.00710
      8       3.6705     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3498     -0.00000
     12       6.8980     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6059      1.00000
      2      -4.2599      1.00000
      3      -2.2973      1.00000
      4       0.1101      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1684     -0.00710
      8       3.6705     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3498     -0.00000
     12       6.8980     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6059      1.00000
      2      -4.2599      1.00000
      3      -2.2973      1.00000
      4       0.1101      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1684     -0.00710
      8       3.6705     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3498     -0.00000
     12       6.8980     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9009      1.00000
      2      -2.8617      1.00000
      3      -1.6001      1.00000
      4      -1.5539      1.00000
      5       0.0526      1.00000
      6       0.9195      1.00000
      7       2.7073      0.71613
      8       2.9722     -0.02907
      9       3.8365     -0.00000
     10       4.7708     -0.00000
     11       6.1535     -0.00000
     12       6.4694     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9009      1.00000
      2      -2.8617      1.00000
      3      -1.6001      1.00000
      4      -1.5539      1.00000
      5       0.0526      1.00000
      6       0.9195      1.00000
      7       2.7073      0.71613
      8       2.9722     -0.02907
      9       3.8365     -0.00000
     10       4.7708     -0.00000
     11       6.1535     -0.00000
     12       6.4694     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9009      1.00000
      2      -2.8617      1.00000
      3      -1.6001      1.00000
      4      -1.5539      1.00000
      5       0.0526      1.00000
      6       0.9195      1.00000
      7       2.7073      0.71613
      8       2.9722     -0.02907
      9       3.8365     -0.00000
     10       4.7708     -0.00000
     11       6.1535     -0.00000
     12       6.4694     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1809      1.00000
      2      -1.8567      1.00000
      3      -0.2196      1.00000
      4      -0.1850      1.00000
      5      -0.0589      1.00000
      6       0.9793      1.00000
      7       1.2741      1.00000
      8       2.4505      1.02483
      9       3.6640     -0.00000
     10       3.8163     -0.00000
     11       5.9468     -0.00000
     12       6.1112     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1809      1.00000
      2      -1.8567      1.00000
      3      -0.2196      1.00000
      4      -0.1850      1.00000
      5      -0.0589      1.00000
      6       0.9793      1.00000
      7       1.2741      1.00000
      8       2.4505      1.02483
      9       3.6641     -0.00000
     10       3.8163     -0.00000
     11       5.9468     -0.00000
     12       6.0751     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1809      1.00000
      2      -1.8567      1.00000
      3      -0.2196      1.00000
      4      -0.1850      1.00000
      5      -0.0589      1.00000
      6       0.9793      1.00000
      7       1.2741      1.00000
      8       2.4505      1.02483
      9       3.6640     -0.00000
     10       3.8163     -0.00000
     11       5.9468     -0.00000
     12       6.1104     -0.00000
 Fermi energy:         2.7625587084

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3357      1.00000
      2     -10.0051      1.00000
      3      -8.0467      1.00000
      4      -5.2834      1.00000
      5      -1.9551      1.00000
      6       1.9484      1.00000
      7       4.4955     -0.00000
      8       6.5206     -0.00000
      9       6.6802     -0.00000
     10      10.8114      0.00000
     11      10.8549      0.00000
     12      15.5969      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0354      1.00000
      2      -9.7038      1.00000
      3      -7.7433      1.00000
      4      -4.9739      1.00000
      5      -1.6510      1.00000
      6       2.2503      1.00087
      7       4.7522     -0.00000
      8       6.7702     -0.00000
      9       6.9242     -0.00000
     10      10.9554      0.00000
     11      11.0695      0.00000
     12      11.9906      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0354      1.00000
      2      -9.7038      1.00000
      3      -7.7433      1.00000
      4      -4.9739      1.00000
      5      -1.6510      1.00000
      6       2.2503      1.00087
      7       4.7522     -0.00000
      8       6.7702     -0.00000
      9       6.9242     -0.00000
     10      10.9554      0.00000
     11      11.0695      0.00000
     12      11.9906      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0354      1.00000
      2      -9.7038      1.00000
      3      -7.7433      1.00000
      4      -4.9739      1.00000
      5      -1.6510      1.00000
      6       2.2503      1.00087
      7       4.7522     -0.00000
      8       6.7702     -0.00000
      9       6.9242     -0.00000
     10      10.9554      0.00000
     11      11.0695      0.00000
     12      11.9906      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1340      1.00000
      2      -8.7992      1.00000
      3      -6.8328      1.00000
      4      -4.0492      1.00000
      5      -0.7451      1.00000
      6       3.1032     -0.01848
      7       5.4881     -0.00000
      8       7.2273     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7776      0.00000
     12      10.4256      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1340      1.00000
      2      -8.7992      1.00000
      3      -6.8328      1.00000
      4      -4.0492      1.00000
      5      -0.7451      1.00000
      6       3.1032     -0.01848
      7       5.4881     -0.00000
      8       7.2273     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7776      0.00000
     12      10.4256      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1340      1.00000
      2      -8.7992      1.00000
      3      -6.8328      1.00000
      4      -4.0492      1.00000
      5      -0.7451      1.00000
      6       3.1032     -0.01848
      7       5.4881     -0.00000
      8       7.2273     -0.00000
      9       7.5754     -0.00000
     10       8.1022     -0.00000
     11       8.7776      0.00000
     12      10.4256      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6293      1.00000
      2      -7.2885      1.00000
      3      -5.3141      1.00000
      4      -2.5227      1.00000
      5       0.7157      1.00000
      6       3.2819     -0.00072
      7       4.5071     -0.00000
      8       5.0020     -0.00000
      9       6.4620     -0.00000
     10       6.9381     -0.00000
     11       8.6983      0.00000
     12       8.9973      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6293      1.00000
      2      -7.2885      1.00000
      3      -5.3141      1.00000
      4      -2.5227      1.00000
      5       0.7157      1.00000
      6       3.2819     -0.00072
      7       4.5071     -0.00000
      8       5.0020     -0.00000
      9       6.4620     -0.00000
     10       6.9381     -0.00000
     11       8.6983      0.00000
     12       8.9939      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6293      1.00000
      2      -7.2885      1.00000
      3      -5.3141      1.00000
      4      -2.5227      1.00000
      5       0.7157      1.00000
      6       3.2819     -0.00072
      7       4.5071     -0.00000
      8       5.0020     -0.00000
      9       6.4620     -0.00000
     10       6.9381     -0.00000
     11       8.6983      0.00000
     12       8.9726      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5154      1.00000
      2      -5.1672      1.00000
      3      -3.1981      1.00000
      4      -0.7586      1.00000
      5      -0.2224      1.00000
      6       1.0689      1.00000
      7       2.8585      0.14178
      8       3.0720     -0.02560
      9       5.5212     -0.00000
     10       6.4861     -0.00000
     11       8.2677      0.00000
     12       8.6815      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5154      1.00000
      2      -5.1672      1.00000
      3      -3.1981      1.00000
      4      -0.7586      1.00000
      5      -0.2224      1.00000
      6       1.0689      1.00000
      7       2.8585      0.14181
      8       3.0720     -0.02559
      9       5.5212     -0.00000
     10       6.4861     -0.00000
     11       8.2677      0.00000
     12       8.6815      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5154      1.00000
      2      -5.1672      1.00000
      3      -3.1981      1.00000
      4      -0.7586      1.00000
      5      -0.2224      1.00000
      6       1.0689      1.00000
      7       2.8585      0.14179
      8       3.0720     -0.02560
      9       5.5212     -0.00000
     10       6.4861     -0.00000
     11       8.2677      0.00000
     12       8.6815      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8062      1.00000
      2      -3.7755      1.00000
      3      -2.4973      1.00000
      4      -2.4425      1.00000
      5      -0.8071      1.00000
      6       0.0406      1.00000
      7       2.3542      1.00700
      8       2.6122      0.97622
      9       5.2583     -0.00000
     10       5.6499     -0.00000
     11       8.4115      0.00000
     12       8.9889      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8062      1.00000
      2      -3.7755      1.00000
      3      -2.4973      1.00000
      4      -2.4425      1.00000
      5      -0.8071      1.00000
      6       0.0406      1.00000
      7       2.3542      1.00700
      8       2.6122      0.97621
      9       5.2582     -0.00000
     10       5.6499     -0.00000
     11       8.4115      0.00000
     12       8.9889      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8062      1.00000
      2      -3.7755      1.00000
      3      -2.4973      1.00000
      4      -2.4425      1.00000
      5      -0.8071      1.00000
      6       0.0406      1.00000
      7       2.3542      1.00700
      8       2.6122      0.97621
      9       5.2583     -0.00000
     10       5.6499     -0.00000
     11       8.4115      0.00000
     12       8.9889      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4345      1.00000
      2      -9.1008      1.00000
      3      -7.1364      1.00000
      4      -4.3568      1.00000
      5      -1.0459      1.00000
      6       2.8291      0.23615
      7       5.2546     -0.00000
      8       7.2495     -0.00000
      9       7.3833     -0.00000
     10       9.9355      0.00000
     11       9.9733      0.00000
     12      10.8465      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4345      1.00000
      2      -9.1008      1.00000
      3      -7.1364      1.00000
      4      -4.3568      1.00000
      5      -1.0459      1.00000
      6       2.8291      0.23614
      7       5.2546     -0.00000
      8       7.2495     -0.00000
      9       7.3833     -0.00000
     10       9.9355      0.00000
     11       9.9733      0.00000
     12      10.8423      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4345      1.00000
      2      -9.1008      1.00000
      3      -7.1364      1.00000
      4      -4.3568      1.00000
      5      -1.0459      1.00000
      6       2.8291      0.23615
      7       5.2546     -0.00000
      8       7.2495     -0.00000
      9       7.3833     -0.00000
     10       9.9355      0.00000
     11       9.9733      0.00000
     12      10.8452      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8934      1.00000
      3      -5.9217      1.00000
      4      -3.1293      1.00000
      5       0.1481      1.00000
      6       3.8504     -0.00000
      7       5.6173     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3991      0.00000
     12       8.5540      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8934      1.00000
      3      -5.9217      1.00000
      4      -3.1293      1.00000
      5       0.1481      1.00000
      6       3.8504     -0.00000
      7       5.6173     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3991      0.00000
     12       8.5540      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8934      1.00000
      3      -5.9217      1.00000
      4      -3.1293      1.00000
      5       0.1481      1.00000
      6       3.8504     -0.00000
      7       5.6173     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3991      0.00000
     12       8.5540      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8934      1.00000
      3      -5.9217      1.00000
      4      -3.1293      1.00000
      5       0.1481      1.00000
      6       3.8504     -0.00000
      7       5.6173     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3991      0.00000
     12       8.5540      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8934      1.00000
      3      -5.9217      1.00000
      4      -3.1293      1.00000
      5       0.1481      1.00000
      6       3.8504     -0.00000
      7       5.6173     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3991      0.00000
     12       8.5540      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2316      1.00000
      2      -7.8934      1.00000
      3      -5.9217      1.00000
      4      -3.1293      1.00000
      5       0.1481      1.00000
      6       3.8504     -0.00000
      7       5.6173     -0.00000
      8       6.4165     -0.00000
      9       6.9391     -0.00000
     10       8.0086     -0.00000
     11       8.3991      0.00000
     12       8.5540      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4223      1.00000
      2      -6.0773      1.00000
      3      -4.1004      1.00000
      4      -1.3320      1.00000
      5       1.3700      1.00000
      6       2.1577      1.00008
      7       3.1381     -0.01173
      8       4.8943     -0.00000
      9       5.6069     -0.00000
     10       7.0887     -0.00000
     11       7.4574     -0.00000
     12       8.0177     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4223      1.00000
      2      -6.0773      1.00000
      3      -4.1004      1.00000
      4      -1.3320      1.00000
      5       1.3700      1.00000
      6       2.1577      1.00008
      7       3.1381     -0.01173
      8       4.8943     -0.00000
      9       5.6069     -0.00000
     10       7.0887     -0.00000
     11       7.4574     -0.00000
     12       8.0177     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4223      1.00000
      2      -6.0773      1.00000
      3      -4.1004      1.00000
      4      -1.3320      1.00000
      5       1.3700      1.00000
      6       2.1577      1.00008
      7       3.1381     -0.01173
      8       4.8943     -0.00000
      9       5.6069     -0.00000
     10       7.0887     -0.00000
     11       7.4574     -0.00000
     12       8.0177     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4223      1.00000
      2      -6.0773      1.00000
      3      -4.1004      1.00000
      4      -1.3320      1.00000
      5       1.3700      1.00000
      6       2.1577      1.00008
      7       3.1381     -0.01173
      8       4.8943     -0.00000
      9       5.6069     -0.00000
     10       7.0887     -0.00000
     11       7.4574     -0.00000
     12       8.0177     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4223      1.00000
      2      -6.0773      1.00000
      3      -4.1004      1.00000
      4      -1.3320      1.00000
      5       1.3700      1.00000
      6       2.1577      1.00008
      7       3.1381     -0.01173
      8       4.8943     -0.00000
      9       5.6069     -0.00000
     10       7.0887     -0.00000
     11       7.4574     -0.00000
     12       8.0177     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4223      1.00000
      2      -6.0773      1.00000
      3      -4.1004      1.00000
      4      -1.3320      1.00000
      5       1.3700      1.00000
      6       2.1577      1.00008
      7       3.1381     -0.01174
      8       4.8943     -0.00000
      9       5.6069     -0.00000
     10       7.0887     -0.00000
     11       7.4574     -0.00000
     12       8.0177     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0006      1.00000
      2      -3.6554      1.00000
      3      -1.9923      1.00000
      4      -1.7569      1.00000
      5      -0.6192      1.00000
      6       1.0832      1.00000
      7       1.7259      1.00000
      8       4.1075     -0.00000
      9       4.3464     -0.00000
     10       6.5869     -0.00000
     11       7.0435     -0.00000
     12       7.8119     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0006      1.00000
      2      -3.6554      1.00000
      3      -1.9923      1.00000
      4      -1.7569      1.00000
      5      -0.6192      1.00000
      6       1.0832      1.00000
      7       1.7259      1.00000
      8       4.1075     -0.00000
      9       4.3464     -0.00000
     10       6.5869     -0.00000
     11       7.0435     -0.00000
     12       7.8119     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0006      1.00000
      2      -3.6554      1.00000
      3      -1.9923      1.00000
      4      -1.7569      1.00000
      5      -0.6192      1.00000
      6       1.0832      1.00000
      7       1.7259      1.00000
      8       4.1075     -0.00000
      9       4.3464     -0.00000
     10       6.5869     -0.00000
     11       7.0435     -0.00000
     12       7.8119     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0006      1.00000
      2      -3.6554      1.00000
      3      -1.9923      1.00000
      4      -1.7569      1.00000
      5      -0.6192      1.00000
      6       1.0832      1.00000
      7       1.7259      1.00000
      8       4.1075     -0.00000
      9       4.3464     -0.00000
     10       6.5869     -0.00000
     11       7.0435     -0.00000
     12       7.8119     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0006      1.00000
      2      -3.6554      1.00000
      3      -1.9923      1.00000
      4      -1.7569      1.00000
      5      -0.6192      1.00000
      6       1.0832      1.00000
      7       1.7259      1.00000
      8       4.1075     -0.00000
      9       4.3464     -0.00000
     10       6.5869     -0.00000
     11       7.0435     -0.00000
     12       7.8119     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0006      1.00000
      2      -3.6554      1.00000
      3      -1.9923      1.00000
      4      -1.7569      1.00000
      5      -0.6192      1.00000
      6       1.0832      1.00000
      7       1.7259      1.00000
      8       4.1075     -0.00000
      9       4.3464     -0.00000
     10       6.5869     -0.00000
     11       7.0435     -0.00000
     12       7.8119     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7241      1.00000
      2      -6.3807      1.00000
      3      -4.4031      1.00000
      4      -1.6156      1.00000
      5       1.5652      1.00000
      6       4.0096     -0.00000
      7       4.2654     -0.00000
      8       5.2897     -0.00000
      9       5.5113     -0.00000
     10       5.9880     -0.00000
     11       7.0965     -0.00000
     12       7.3956     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7241      1.00000
      2      -6.3807      1.00000
      3      -4.4031      1.00000
      4      -1.6156      1.00000
      5       1.5652      1.00000
      6       4.0096     -0.00000
      7       4.2654     -0.00000
      8       5.2897     -0.00000
      9       5.5113     -0.00000
     10       5.9880     -0.00000
     11       7.0965     -0.00000
     12       7.3956     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7241      1.00000
      2      -6.3807      1.00000
      3      -4.4031      1.00000
      4      -1.6156      1.00000
      5       1.5652      1.00000
      6       4.0096     -0.00000
      7       4.2654     -0.00000
      8       5.2897     -0.00000
      9       5.5113     -0.00000
     10       5.9880     -0.00000
     11       7.0965     -0.00000
     12       7.3956     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6059      1.00000
      2      -4.2599      1.00000
      3      -2.2973      1.00000
      4       0.1101      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1684     -0.00710
      8       3.6705     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3498     -0.00000
     12       6.8980     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6059      1.00000
      2      -4.2599      1.00000
      3      -2.2973      1.00000
      4       0.1101      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1684     -0.00710
      8       3.6705     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3498     -0.00000
     12       6.8980     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6059      1.00000
      2      -4.2599      1.00000
      3      -2.2973      1.00000
      4       0.1101      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1684     -0.00710
      8       3.6705     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3498     -0.00000
     12       6.8980     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6059      1.00000
      2      -4.2599      1.00000
      3      -2.2973      1.00000
      4       0.1101      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1684     -0.00710
      8       3.6705     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3498     -0.00000
     12       6.8980     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6059      1.00000
      2      -4.2599      1.00000
      3      -2.2973      1.00000
      4       0.1101      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1684     -0.00710
      8       3.6705     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3498     -0.00000
     12       6.8980     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6059      1.00000
      2      -4.2599      1.00000
      3      -2.2973      1.00000
      4       0.1101      1.00000
      5       0.6603      1.00000
      6       1.9031      1.00000
      7       3.1684     -0.00710
      8       3.6705     -0.00000
      9       4.0105     -0.00000
     10       4.8311     -0.00000
     11       6.3498     -0.00000
     12       6.8980     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9009      1.00000
      2      -2.8617      1.00000
      3      -1.6001      1.00000
      4      -1.5539      1.00000
      5       0.0526      1.00000
      6       0.9195      1.00000
      7       2.7073      0.71614
      8       2.9722     -0.02907
      9       3.8365     -0.00000
     10       4.7708     -0.00000
     11       6.1535     -0.00000
     12       6.4694     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9009      1.00000
      2      -2.8617      1.00000
      3      -1.6001      1.00000
      4      -1.5539      1.00000
      5       0.0526      1.00000
      6       0.9195      1.00000
      7       2.7073      0.71613
      8       2.9722     -0.02907
      9       3.8365     -0.00000
     10       4.7708     -0.00000
     11       6.1535     -0.00000
     12       6.4694     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9009      1.00000
      2      -2.8617      1.00000
      3      -1.6001      1.00000
      4      -1.5539      1.00000
      5       0.0526      1.00000
      6       0.9195      1.00000
      7       2.7073      0.71614
      8       2.9722     -0.02907
      9       3.8365     -0.00000
     10       4.7708     -0.00000
     11       6.1535     -0.00000
     12       6.4694     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1809      1.00000
      2      -1.8567      1.00000
      3      -0.2196      1.00000
      4      -0.1850      1.00000
      5      -0.0589      1.00000
      6       0.9793      1.00000
      7       1.2741      1.00000
      8       2.4505      1.02482
      9       3.6640     -0.00000
     10       3.8163     -0.00000
     11       5.9468     -0.00000
     12       6.1294     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1809      1.00000
      2      -1.8567      1.00000
      3      -0.2196      1.00000
      4      -0.1850      1.00000
      5      -0.0589      1.00000
      6       0.9793      1.00000
      7       1.2741      1.00000
      8       2.4505      1.02482
      9       3.6640     -0.00000
     10       3.8163     -0.00000
     11       5.9468     -0.00000
     12       6.1449     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1809      1.00000
      2      -1.8567      1.00000
      3      -0.2196      1.00000
      4      -0.1850      1.00000
      5      -0.0589      1.00000
      6       0.9793      1.00000
      7       1.2741      1.00000
      8       2.4505      1.02482
      9       3.6640     -0.00000
     10       3.8163     -0.00000
     11       5.9468     -0.00000
     12       6.1572     -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
  8.086  13.805  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.805  23.561  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.805   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.805  23.561   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.009  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.398 -62.168   0.000  -0.124   0.000  -0.000  -0.015  -0.000
-62.168  33.204  -0.000   0.057  -0.000   0.000   0.009   0.000
  0.000  -0.000   2.099   0.000  -0.000  -0.325  -0.000   0.000
 -0.124   0.057   0.000   1.662  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.099   0.000   0.000  -0.325
 -0.000   0.000  -0.325  -0.000   0.000   0.051   0.000  -0.000
 -0.015   0.009  -0.000  -0.255   0.000   0.000   0.039  -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      0.0014: real time      0.0014
    FORHF :  cpu time    114.9651: real time    115.8933
    FORNL :  cpu time      0.3453: real time      0.3503
    FORCOR:  cpu time      1.8860: real time      1.8973
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.501E-06 0.969E-05 0.155E+03   0.412E-13 0.245E-13 -.154E+03   0.881E-06 -.115E-04 -.113E+01
   -.410E-05 0.632E-05 0.509E+02   -.131E-12 -.733E-13 -.512E+02   -.277E-06 -.823E-05 0.533E+00
   -.529E-06 0.646E-05 -.526E+02   0.131E-12 0.797E-13 0.528E+02   0.488E-05 -.109E-04 -.247E+00
   -.149E-05 0.426E-06 -.153E+03   -.402E-13 -.261E-13 0.153E+03   0.168E-06 -.817E-06 0.828E+00
 -----------------------------------------------------------------------------------------------
   -.245E-05 0.264E-04 0.454E-01   0.721E-15 0.484E-14 0.284E-13   0.565E-05 -.315E-04 -.135E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000002      0.000001     -0.170555
      1.42873      0.82488      2.33311        -0.000005     -0.000000      0.162087
      2.85746      1.64976      4.66028         0.000004     -0.000002      0.003687
      0.00000      0.00000      7.05756        -0.000001      0.000002      0.004781
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000006      0.032144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97651324 eV

  energy  without entropy=      -10.97696347  energy(sigma->0) =      -10.97666332
 
 d Force =-0.6557748E-07[-0.924E-07,-0.387E-07]  d Energy =-0.6078044E-06 0.542E-06
 d Force =-0.2091087E-02[-0.209E-02,-0.209E-02]  d Ewald  =-0.2091087E-02-0.966E-12


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8816: real time      1.8932


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.176E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0032
 eigenvalue spectrum of G is  0.0032


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   1541.2179: real time   1555.3473
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    63034. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1940. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:      13566. kBytes
   wavefun   :       8685. kBytes
   fock_wrk  :       2029. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    88766.523
                            User time (sec):    83919.619
                          System time (sec):     4846.903
                         Elapsed time (sec):    89573.744
  
                   Maximum memory used (kb):      269932.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1303984
                          Major page faults:          131
                 Voluntary context switches:         6368
